lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIKey: CVCVOSPZEVINRM-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as decrease in STAT3 phosphorylation measured after 1 hr by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.58, ALogP 2.69, HBA 9, HBD 3, PSA 116.23, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in c-KIT autophosphorylation at Y823 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
InChIKey: IUHZJIRXCFINGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of RORgammat in Balb/c mouse splenocytes assessed as reduction in anti-CD3/anti-CD28 stimulated IL-17 level measured after 48 hrs in presence of anti-CD3/anti-CD28 by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: GZTCTVFBVJLJOM-XFULWGLBSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK2 (M1 to L543 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CS(=O)(=O)CC3)cc1
InChIKey: JTWSNIOCMRULQH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 deacetylase domain 2 (unknown origin) using fluorogenic HDAC substrate incubated for 15 to 60 mins by fluorimetric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.43, ALogP 2.28, HBA 5, HBD 2, PSA 88.4, QED 0.55
Compound (SMILES): COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIKey: CVCVOSPZEVINRM-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.58, ALogP 2.69, HBA 9, HBD 3, PSA 116.23, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in c-KIT autophosphorylation at Y703 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: GPCRScan assay: inhibition of 5-HT2A
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
InChIKey: IUHZJIRXCFINGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse splenocytes derived naive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring IL-17 secretion in presence of anti-CD4/anti-IFNgamma/TGFbeta/IL-6 for 6 days by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: GZTCTVFBVJLJOM-XFULWGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIKey: CVCVOSPZEVINRM-MRXNPFEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.58, ALogP 2.69, HBA 9, HBD 3, PSA 116.23, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in c-KIT autophosphorylation at Y719 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
InChIKey: IUHZJIRXCFINGV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inhibition of GAL4-DBD fused RORalpha LBD (unknown origin) expressed in HEK293T cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA3 (4 to 260 residues) expressed in Escherichia coli BL21(DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): CC(=O)O.CNc1nc(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1cnn(C)c1
InChIKey: GZTCTVFBVJLJOM-XFULWGLBSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 4297.5 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.47, ALogP 2.06, HBA 10, HBD 3, PSA 125.6, QED 0.56
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in c-KIT autophosphorylation at Y823 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: GPCRScan assay: inhibition of 5-HT2C
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
InChIKey: IUHZJIRXCFINGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time-dependent inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.25, ALogP 6.01, HBA 3, HBD 1, PSA 59.3, QED 0.41
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R cells assessed as reduction in c-KIT autophosphorylation at Y703 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R cells assessed as reduction in c-KIT autophosphorylation at Y719 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R cells assessed as reduction in c-KIT autophosphorylation at Y823 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Cc1cc(N2CC(C(=O)NNC(=S)Nc3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: OWIMCWHOYBJYPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 461.57, ALogP 1.32, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in AKT phosphorylation at T308 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GPCRScan assay: inhibition of DOR
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in pS6 phosphorylation at S235 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: GPCRScan assay: inhibition of Alpha2B
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in pS6 phosphorylation at S236 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: GPCRScan assay: inhibition of Alpha2C
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)O)CC1=O
InChIKey: MTHLUECOFDPPBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3) assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 312.35, ALogP 0.39, HBA 4, HBD 2, PSA 117.77, QED 0.84
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in ERK phosphorylation at T202 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)c1ccccc1
InChIKey: FATAPRQFXGZRGG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 475.39, ALogP 2.46, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion mutant in human GISTT1 cells assessed as reduction in ERK phosphorylation at T204 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: GPCRScan assay: inhibition of Beta3
Measurement: Ki = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in AKT phosphorylation at T308 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
InChIKey: HSEQWGUPLOFKEC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: GPCRScan assay: inhibition of Beta3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 550.85, ALogP 5.8, HBA 6, HBD 1, PSA 98.13, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in AKT phosphorylation at S473 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in pS6 phosphorylation at S235 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in pS6 phosphorylation at S236 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in ERK phosphorylation at T202 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GISTT1 cells assessed as reduction in ERK phosphorylation at T204 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R assessed as reduction in AKT phosphorylation at T308 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R assessed as reduction in AKT phosphorylation at S473 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R assessed as reduction in pS6 phosphorylation at S235 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R assessed as reduction in pS6 phosphorylation at S236 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R assessed as reduction in ERK phosphorylation at T202 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC
InChIKey: YOHLRCOPRAVUCJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT 560 to 578 deletion/T670I mutant in human GIST5R assessed as reduction in ERK phosphorylation at T204 residue measured after 2 hrs by Western blot analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 6.9, HBA 5, HBD 1, PSA 69.68, QED 0.29
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](COc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XWYRTMYZRDLLHB-XEKGUZQTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.43, ALogP 1.92, HBA 8, HBD 3, PSA 119.31, QED 0.49
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)C[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)NC(Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: CUMGOIGWOBYNKO-LBJSOHSMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD1/PDL1 interaction in human jurkat cells co-expressing TCR promoter assessed as TCR activation by luciferase reporter gene assay
Measurement: EC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 1867.22
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(Br)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: WNCAZJJUZZNNAR-AVSDHJAHSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SAE (unknown origin) using recombinant His-tagged human SUMO1 measured after 2 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 616.49, ALogP 2.22, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIKey: XNQJUYHIGHGYMT-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 581.67, ALogP 2.56, HBA 8, HBD 4, PSA 159.19, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: VAGFPILJLLZTKR-ISSCZAFUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 3736.23
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(=O)c1cc3ccccc3o1)C(=O)N2
InChIKey: CGCPKRUZRSHBND-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase A/B expressed in Escherichia coli assessed as reduction in supercoiling of relaxed pBR322 DNA substrate measured after 60 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.32, ALogP 2.83, HBA 4, HBD 2, PSA 83.7, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MBYXYGMHIWYODN-HSSWSOOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1715.99
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: FUFDIYJXRSEIDD-AKGHTDQDSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 821.89, ALogP -4.2, HBA 11, HBD 11, PSA 351.72, QED 0.06
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(C(=O)N(C)C)c1OC
InChIKey: ADYXOSVZNXBMHU-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.49, ALogP 3.48, HBA 7, HBD 3, PSA 108.48, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: PRPVVMSCQSOWKN-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1652.88
Compound (SMILES): Cc1ccc(N2C(=O)COc3ccc(-c4ccc(O)cc4)cc32)cc1
InChIKey: MTHIHJSNXDLNIF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.37, ALogP 4.42, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): NC[C@H](Nc1nccc2ccc(-c3ccccc3Cl)cc12)c1ccccc1
InChIKey: OLNLSVGXEZKPAK-QFIPXVFZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli his-tagged DNA gyrase supercoiling activity using pBR322 DNA in presence of ATP incubated for 1 hr by H19 dye based high throughput DNA gyrase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.89, ALogP 5.67, HBA 3, HBD 2, PSA 50.94, QED 0.47
Compound (SMILES): Cc1cnc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)c(F)cn12
InChIKey: DFICHQMERPRTQC-QVSURHGTSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 410.45, ALogP 2.02, HBA 8, HBD 3, PSA 114.49, QED 0.47
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](O)(C(C)C)CC1
InChIKey: XESXLGAWQNDUJX-KFUJTCAESA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells assessed as inhibition of cell growth incubated for 2 days by alamar blue dye based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 592.83, ALogP 4.15, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): CN1CCN(CCc2nnc(-c3cnc4ccc(-c5cnc(Cl)c(NS(=O)(=O)c6ccc(F)cc6F)c5)cn34)o2)CC1
InChIKey: DVNAZSXISSZXHH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 615.07, ALogP 3.97, HBA 10, HBD 1, PSA 121.76, QED 0.26
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: FYCFHQRHVRHJML-JKJBLDBHSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 537.6, ALogP 1.45, HBA 10, HBD 4, PSA 169.66, QED 0.23
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc(CNS(=O)(=O)c3cccnc3)c2)cc1
InChIKey: OLRZIANZJZAORL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 482.56, ALogP 3.65, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccccc2O)c(C(=O)Nc2cccnc2)cn1
InChIKey: GAHLNYQPFMZGDZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase(A2B2 tetramer) preincubated for 5 mins followed by ATP addition and measured once per minute for 20 to 30 minutes by ATPase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.41
Compound (SMILES): O=C(COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)Nc1cccc(Cl)c1
InChIKey: MDHSFSUMZBWHRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of recombinant human N-terminal GST-tagged CDK4 (S4 to E303 residues)/Cyclin D1 (Q4 to I295 residues) expressed in sf9 cells using RBCTF as substrate measured after 1 hr by ADP-glo luminescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.84, ALogP 4.26, HBA 4, HBD 2, PSA 84.08, QED 0.52