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BDBM50241361 CHEMBL1515::METHIMAZOLE::US9138393, Methimazole::US9144538, Methimazole

SMILES: Cn1cc[nH]c1=S

InChI Key: InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N

Data: 3 KI  14 IC50

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50241361   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dopamine beta-hydroxylase


(Bos taurus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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4.50E+4n/an/an/an/an/an/a4.5n/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 6.6


J Med Chem 29: 2465-72 (1987)


Article DOI: 10.1021/jm00162a008
BindingDB Entry DOI: 10.7270/Q2BR8R5P
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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4.70E+5n/an/an/an/an/an/an/an/a



Hungkuang University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of mushroom tyrosinase-mediated L-tyrosine oxidation assessed as enzyme-inhibitor complex after 10 mins by Lineweaver-Burk plot...


Bioorg Med Chem 22: 2809-15 (2014)


Article DOI: 10.1016/j.bmc.2014.03.009
BindingDB Entry DOI: 10.7270/Q2417125
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Bos taurus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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7.16E+5n/an/an/an/an/an/a6.6n/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5


J Med Chem 29: 2465-72 (1987)


Article DOI: 10.1021/jm00162a008
BindingDB Entry DOI: 10.7270/Q2BR8R5P
More data for this
Ligand-Target Pair
Bile salt export pump


(Rattus norvegicus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptake


Drug Metab Dispos 40: 130-8 (2011)


Article DOI: 10.1124/dmd.111.040758
BindingDB Entry DOI: 10.7270/Q20Z7500
More data for this
Ligand-Target Pair
Lactoperoxidase


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.18E+4n/an/an/an/an/an/a



Institute of Science

Curated by ChEMBL


Assay Description
Inhibition of lactoperoxidase (unknown origin)-catalyzed iodination of L-tyrosine assessed as 3,5-diiodo-L-tyrosine formation by HPLC


J Med Chem 51: 7313-7 (2009)


Article DOI: 10.1021/jm800894m
BindingDB Entry DOI: 10.7270/Q2Z31ZGK
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>2.00E+5n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)


BindingDB Entry DOI: 10.7270/Q22806DV
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.43E+6n/an/an/an/an/an/a



Hungkuang University

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase-mediated L-tyrosine hydroxylation after 30 mins by ELISA


Bioorg Med Chem 22: 2809-15 (2014)


Article DOI: 10.1016/j.bmc.2014.03.009
BindingDB Entry DOI: 10.7270/Q2417125
More data for this
Ligand-Target Pair
Dopamine beta-hydroxylase


(Bos taurus)
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 7.54E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Dopamine beta hydroxylase.


J Med Chem 29: 2465-72 (1987)


Article DOI: 10.1021/jm00162a008
BindingDB Entry DOI: 10.7270/Q2BR8R5P
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a 8.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Bos taurus (bovine) milk lactoperoxidase-catalyzed iodination of L-tyrosine substrate by reverse phase HPLC analysis


Citation and Details

Article DOI: 10.1007/s00044-013-0475-x
BindingDB Entry DOI: 10.7270/Q28055GB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)


BindingDB Entry DOI: 10.7270/Q2GF0S8J
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50241361
PNG
(CHEMBL1515 | METHIMAZOLE | US9138393, Methimazole ...)
Show SMILES Cn1cc[nH]c1=S
Show InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
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n/an/a>1.00E+6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...


Drug Metab Dispos 40: 2332-41 (2012)


Article DOI: 10.1124/dmd.112.047068
BindingDB Entry DOI: 10.7270/Q2ZP488M
More data for this
Ligand-Target Pair