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BDBM50140841 1-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-9H-2,4,5,9-tetraaza-fluorene::CHEMBL282365

SMILES: Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12

InChI Key: InChIKey=VXFHXZLPYZXJKI-UHFFFAOYSA-N

Data: 4 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50140841   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140841
PNG
(1-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-18-3-2-7-25-19(18)20-21(28)22(27-14-26-20)30-11-9-29(10-12-30)8-6-15-4-5-16(23)17(24)13-15/h2-5,7,13-14H,6,8-12H2,1H3
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50140841
PNG
(1-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-18-3-2-7-25-19(18)20-21(28)22(27-14-26-20)30-11-9-29(10-12-30)8-6-15-4-5-16(23)17(24)13-15/h2-5,7,13-14H,6,8-12H2,1H3
PDB
MMDB

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PC sid
UniChem

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Article
PubMed
n/an/a 1.93E+4n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 3A4


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
P-glycoprotein (P-gp)


(Mus musculus (Mouse))
BDBM50140841
PNG
(1-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-18-3-2-7-25-19(18)20-21(28)22(27-14-26-20)30-11-9-29(10-12-30)8-6-15-4-5-16(23)17(24)13-15/h2-5,7,13-14H,6,8-12H2,1H3
PDB

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UniChem

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Article
PubMed
n/an/a 7.56E+3n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50140841
PNG
(1-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2cccnc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C22H22F2N6/c1-28-18-3-2-7-25-19(18)20-21(28)22(27-14-26-20)30-11-9-29(10-12-30)8-6-15-4-5-16(23)17(24)13-15/h2-5,7,13-14H,6,8-12H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in accumulation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair