BDBM50459091 ABL-001::ABL001::ABL001-NX::Asciminib::NVP-ABL001

SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1

InChI Key InChIKey=VOVZXURTCKPRDQ-CQSZACIVSA-N

Data  6 IC50  1 Kd

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 7 hits for monomerid = 50459091   

Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 3.00E+4nMAssay Description:Displacement of [3H]dofetilide from human ERG by high throughput assayMore data for this Ligand-Target Pair
TargetCytochrome P450 2C9(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2C9 (unknown origin)More data for this Ligand-Target Pair
TargetCytochrome P450 2D6(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP2D6 (unknown origin)More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 0.5nMAssay Description:Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia coli using FITC-Ahx-EAIYAAPFAKKK-NH2 peptide as substrate after 60 m...More data for this Ligand-Target Pair
Target1,3-beta-glucan synthase component GSC2(Saccharomyces cerevisiae)
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.60E+4nMAssay Description:Inhibition of human ERG by automated patch clamp assayMore data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of CYP3A4 (unknown origin)More data for this Ligand-Target Pair
TargetTyrosine-protein kinase ABL1(Homo sapiens (Human))
Novartis Institutes for BioMedical Research

Curated by ChEMBL
LigandPNGBDBM50459091(ABL-001 | ABL001 | ABL001-NX | Asciminib | NVP-ABL...)
Show SMILES O[C@@H]1CCN(C1)c1ncc(cc1-c1cc[nH]n1)C(=O)Nc1ccc(OC(F)(F)Cl)cc1
Show InChI InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
Affinity DataKd:  0.5nMAssay Description:Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Escherichia coli by ITC analysisMore data for this Ligand-Target Pair