lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2c(c3cccc(C)c31)C[C@@]1(O)[C@H]3Cc4ccc(OC)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: RKOLBCBUMFTVRH-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 470.61, ALogP 4.68, HBA 5, HBD 1, PSA 46.86, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DBVSPUURNDDMFE-OZBXUNDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.54, ALogP 3.6, HBA 5, HBD 2, PSA 57.86, QED 0.64
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4ccnc5ccccc45)CC3)n2)c(Cl)c1
InChIKey: UAGDBMZXAPYJHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.86, ALogP 5.46, HBA 5, HBD 0, PSA 55.05, QED 0.45
Compound (SMILES): CC(C)n1ccc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIKey: JFQSYCUGCCXESU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.92, ALogP 5.84, HBA 6, HBD 0, PSA 59.98, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5c(c4)CCCC5)CC3)n2)c(Cl)c1
InChIKey: PMUGVWSYIKXQQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.9, ALogP 5.19, HBA 5, HBD 0, PSA 55.05, QED 0.59
Compound (SMILES): CC1(C)CCCc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIKey: XKWHUGFGOHOFTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in insect Sf9 cells assessed as effect on Eu-GTP binding
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.95, ALogP 5.92, HBA 5, HBD 0, PSA 55.05, QED 0.51
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2
InChIKey: ODEBBNRINYMIRX-ACIOBRDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]spiperone from NK1 receptor in human IM9 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 434.5, ALogP 4.63, HBA 4, HBD 2, PSA 42.52, QED 0.72
Compound (SMILES): COc1ccc(C(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: XPNMCDYOYIKVGB-CONSDPRKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to human CYP2D6 using bufuralol as substrate
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.66, ALogP 6.2, HBA 3, HBD 1, PSA 24.5, QED 0.44
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1cccc(OCc2ccccc2)c1
InChIKey: PBPWDKDLEUPWOE-BOPFTXTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.32, ALogP 3.06, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCC(NC(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: JZOFFBHQWNXQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 674.75, ALogP 5.37, HBA 8, HBD 2, PSA 144.94, QED 0.09
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)NC1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: QDTQJBWYCGLIIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 660.72, ALogP 4.94, HBA 8, HBD 1, PSA 136.15, QED 0.11
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: WITKJXOKUUWDOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 646.7, ALogP 4.5, HBA 8, HBD 0, PSA 127.36, QED 0.11
Compound (SMILES): O=C(CC(=O)c1cccc(OCc2ccccc2)c1)C(=O)OC1CCN(C(=O)C(=O)CC(=O)c2cccc(OCc3ccccc3)c2)CC1
InChIKey: WDNDSIOXXMKBDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 661.71, ALogP 5.36, HBA 9, HBD 0, PSA 133.35, QED 0.07
Compound (SMILES): COC(=O)/C(O)=C/C(=O)c1ccc(OC)c(OCc2ccccc2)c1
InChIKey: FLHLMUNNWCXBKV-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-processing activity using [32P]-labeled linear oligonucleotide substrate by polyacrylamide gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.07, HBA 6, HBD 1, PSA 82.06, QED 0.36
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: JKMYXNKXJWIHOA-ACRUOGEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.5, ALogP 1.73, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): COc1c(O)c(OC)c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC
InChIKey: UWQDPASNWYRYIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(OC)c1OC
InChIKey: GILGMPPUIZRTIR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.66
Compound (SMILES): COc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: FPSMUVCMXQTXND-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): COc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(O)cc(OC)c2c1=O
InChIKey: NNDAXHWXBOXQEA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.61
Compound (SMILES): COc1c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc12
InChIKey: SQJYKHCACNIJAZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542.45, ALogP 3.1, HBA 13, HBD 0, PSA 170.94, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3ccccc3o2)CC1
InChIKey: SXYZDTZWHCTYAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 383.52, ALogP 4.14, HBA 6, HBD 0, PSA 41.74, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1
InChIKey: QKPUKPAPNPYKRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 397.5, ALogP 3.78, HBA 6, HBD 1, PSA 78.3, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1
InChIKey: LVTLJEMOQDPDMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 414.56, ALogP 4.51, HBA 7, HBD 0, PSA 62.51, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccccc1N1CCN(CCCSc2nc3ccccc3o2)CC1
InChIKey: GMONMJXRYMRWBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.49, ALogP 4.04, HBA 7, HBD 0, PSA 75.65, QED 0.26
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIKey: WFKQHFRAVGTTCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 370.55, ALogP 4, HBA 6, HBD 0, PSA 32.26, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCCCC2)cc1
InChIKey: QMOOZQNZSGJZTJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.54, ALogP 4.73, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@@H]2C)cc1
InChIKey: MXIVVCAWALSKFR-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: MXIVVCAWALSKFR-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 377.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCC(C)C2)cc1
InChIKey: IDSIKSVHBPFOAK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2[C@H](C)CC[C@H]2C)cc1
InChIKey: SJGNWKLQQZVTKR-QZTJIDSGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(C#N)c4)cc3)c2)cc1
InChIKey: RYQOURLRCRLGMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.52, ALogP 6.05, HBA 4, HBD 2, PSA 91.22, QED 0.37
Compound (SMILES): NCCc1cccc(F)c1
InChIKey: AUCVZEYHEFAWHO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 139.17, ALogP 1.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](CC(=O)O)[C@@H]1O
InChIKey: OUOABRRGSOMBOR-BKHJTQGXSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Mus musculus
UniProt: Q61337
Assay: Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cells
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 590.63, ALogP 4.17, HBA 8, HBD 3, PSA 143.86, QED 0.15
Compound (SMILES): COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)OCC[Si](C)(C)C
InChIKey: QESKAXARMYZYFN-GOBOWQCMSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Mus musculus
UniProt: Q61337
Assay: Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cells
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 650.8
Compound (SMILES): COCCOCOc1ccc2c(c1)[C@H](NC(=O)c1ccc(-c3ccccc3)cc1)[C@@H](O)[C@H](CC(=O)O)N2C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YQWRZOYTCMLJFM-MINDXDAISA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Mus musculus
UniProt: Q61337
Assay: Binding affinity to mouse Bcl-XL expressed in Escherichia coli BL21 cells
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 686.76, ALogP 6.36, HBA 7, HBD 3, PSA 134.63, QED 0.1
Compound (SMILES): CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
InChIKey: NNGNKQIKCOBEOX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 327.46, ALogP 3.84, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
InChIKey: KSJUTZNJZBBMIQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 299.4, ALogP 3.23, HBA 5, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
InChIKey: WHTDIMVEICTJMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 329.43, ALogP 3.23, HBA 6, HBD 3, PSA 102.84, QED 0.66
Compound (SMILES): CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
InChIKey: JUCXEQYBGUEGFL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12
InChIKey: CSCHNUJFQPALMJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 359.46, ALogP 3.24, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
InChIKey: FNKVTCBFBILUAN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(C(=O)N5CCCC5)c4)cc23)ccc2[nH]ccc12
InChIKey: MPKJLCGWZCOAHC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.59, ALogP 6.6, HBA 5, HBD 2, PSA 84.81, QED 0.31
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/CN4CCCC4)cc23)ccc2[nH]ccc12
InChIKey: QMNJRUYPIVXCAT-SNAWJCMRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.55, ALogP 5.81, HBA 5, HBD 2, PSA 67.74, QED 0.43
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCCC4)c(C)c23)ccc2[nH]ccc12
InChIKey: GCWARPTUQCJUSX-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 441.56, ALogP 5.65, HBA 5, HBD 2, PSA 84.81, QED 0.4
Compound (SMILES): N#Cc1cnc2sc(/C=C/C(=O)N3CCCC3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: PFFHEEYWZHAUNY-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.51, ALogP 5.03, HBA 5, HBD 2, PSA 84.81, QED 0.46
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: NCMZUUDIJSSYOQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487, ALogP 5.47, HBA 5, HBD 0, PSA 50.6, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: NWZJBVCVSXFQRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.5, ALogP 4.47, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: OALMGWWMKRZIDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 390.53, ALogP 4.86, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HWUIKJWOZNTZQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.46, ALogP 3.94, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: RPNGVORGBYYVHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.47, ALogP 4.08, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: DTXCRJOBJJRLSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labeled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human p38alpha by fluorescence polarization
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 384.48, ALogP 5.05, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: RJSWFGJQETZYIH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 409.48, ALogP 2.52, HBA 8, HBD 2, PSA 119.03, QED 0.52
Compound (SMILES): Cc1nc2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2n1C
InChIKey: BOSPJTDRCVFWMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1nc2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc2n1C
InChIKey: FUUMHDABRAONFV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2-mediated proliferation of HUVEC
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of human GST-tagged VEGFR1 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.53, ALogP 3.14, HBA 8, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CCCC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: QEHHRDFKZARORR-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 322.45, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC(C)CC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: RDLDWTPNWMTWKO-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.48, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: XFORZXNXAQQOKS-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.44, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C1CC1)[C@H]1CCNC1
InChIKey: PXHGECKMKPJNDM-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 286.42, ALogP 2.91, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): O=C(N1CCCC1)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: PMNGGGSGAMTCOG-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.48, ALogP 3.73, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTFGLXWULCGHRY-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.48, ALogP 2.87, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: BYZZRTNQROTLCL-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O
InChIKey: QWUHUBDKQQPMQG-UHFFFAOYSA-N
Target: Alpha-glucosidase (SINGLE PROTEIN), Blautia obeum
UniProt: A0A173Z7B1
Assay: Inhibition of recombinant Ruminococcus obeum ATCC 29174 alpha-glucosidase expressed in Escherichia coli BL21(DE3) using p-nitrophenyl-alpha-D-glucopyranoside as substrate pretreated for 10 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.27, ALogP 2.29, HBA 7, HBD 4, PSA 120.36, QED 0.54
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2-c2ccccc2)S(C)(=O)=O)C1
InChIKey: AMBALGQRTVWPRL-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.48, ALogP 2.82, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCN(C)C1
InChIKey: FRXKHOISTFCGOP-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 358.51, ALogP 3.21, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@@H]1CCNC1
InChIKey: HUGQKIWTNMQGCP-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 330.45, ALogP 2.48, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): c1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIKey: AHNRDNGNUMIWLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in CRL:CD(SD)BR-COBS rat hippocampus
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.48, ALogP 3.53, HBA 6, HBD 0, PSA 45.4, QED 0.5
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-JIORRVSTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCC2C)cc1
InChIKey: VHZWOLIOEMDWAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of N-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 0, PSA 47.36, QED 0.59
Compound (SMILES): CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
InChIKey: HBALEKSMZCEUCV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 349.46, ALogP 4.38, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]23)cc1
InChIKey: QNNQRBONDFMTCC-JTDSTZFVSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cytotoxicity in mouse RAW264.7 cells assessed as LDH release after 4 hrs
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 4, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2)s1)c1cccs1
InChIKey: GCLLSWDNUPEMDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.41, ALogP 4.05, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1cccs1
InChIKey: FVGXPJXLXGLUSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.4, ALogP 4.19, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2
InChIKey: ICJHKBYQTSPGFA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.42, ALogP 4.04, HBA 5, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): O=C(Nc1nnc(COc2ccccc2)s1)c1cccs1
InChIKey: JEPCZYJXEKZKAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 317.39, ALogP 3.43, HBA 6, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1cccs1
InChIKey: PPJHGGPAHGBCPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 368.4, ALogP 5.07, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1cccs1
InChIKey: KIWRETAQONZWDX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2F)s1)c1cccs1
InChIKey: ZTCWYCFVPCFJEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 318.4, ALogP 4.19, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): COc1cccc(-n2cc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: BKRZYYKOAAPDMP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.45, ALogP 6.13, HBA 5, HBD 0, PSA 50.6, QED 0.32
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)O)cccc3c2)cc1
InChIKey: TUOXXRMLFZBSTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as receptor-SRC-1 peptide interaction by FRET assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1
InChIKey: ZGRHLDTXNJVJLX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as receptor-SRC-1 peptide interaction by FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3ccc(C(=O)O)cc3c2)cc1
InChIKey: GSTNOFVRIRGPDE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as receptor-SRC-1 peptide interaction by FRET assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIKey: HIOYZPRTZOZNTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-{[({4-[4-(4-Cl-3-hydroxyphenyl)-5-(4-pyridinyl)-1H-imidazol-2yl]phenyl}methyl)amino]carbonyl}benzoic acid from human GST-tagged p38alpha by fluorescence polarisation assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.5, ALogP 4.51, HBA 4, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC(C)(CN)c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1
InChIKey: LDEBZDNGSPAYOQ-YZSQISJMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 361.45, ALogP 3.5, HBA 5, HBD 3, PSA 100.18, QED 0.49
Compound (SMILES): COCCN1CCC(c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)CC1
InChIKey: FHLPPWQXRSKHLJ-QUPMIFSKSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.54, ALogP 4.09, HBA 6, HBD 2, PSA 86.63, QED 0.45
Compound (SMILES): O/N=C1\CCc2cc(-c3nc(CN4CCOCC4)[nH]c3-c3ccncc3)ccc21
InChIKey: DWFBOJKMUCONPK-LGUFXXKBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.46, ALogP 3.1, HBA 6, HBD 2, PSA 86.63, QED 0.53
Compound (SMILES): O/N=C1\CCc2cc(-c3cc(C4CCNCC4)oc3-c3ccncc3)ccc21
InChIKey: HZKVHNJIBUDOPD-YYADALCUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to B-Raf by fluorescene ligand binding assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.46, ALogP 4.6, HBA 5, HBD 2, PSA 70.65, QED 0.52
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: FYDXJUSDGLWNFV-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.35, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CSc1ccccc1CN(C(=O)C(C)C)[C@H]1CCNC1
InChIKey: NFXSKGKGQACNCS-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 292.45, ALogP 2.76, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)C(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: JNLWAWMHYQYRKA-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 338.45, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: JTVKAFWSBOMWKU-KRWDZBQOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 310.4, ALogP 3.28, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: DRWJMJVERMOJBX-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.42, ALogP 3.67, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: OLINBEUJWKQKCV-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.51, ALogP 3.26, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=S(=O)(N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1)C(F)(F)F
InChIKey: VXAFVYYBYDYSHN-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.42, ALogP 3.37, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CCNC1
InChIKey: ZXJNEUYTPXBETE-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 322.35, ALogP 1.83, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CSc1ccccc1CN([C@H]1CCNC1)S(C)(=O)=O
InChIKey: BUJVJHVEEOZSIE-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 300.45, ALogP 1.53, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: JBTZQUNHYUVAIK-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 346.45, ALogP 2.6, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CCNC1
InChIKey: WSUKOKAEFHVCAH-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine reuptake at human NET expressed in HEK293 cells by SPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.5, ALogP 2.32, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChIKey: XHBVYDAKJHETMP-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P12644
Assay: Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.5, ALogP 4.32, HBA 6, HBD 0, PSA 55.55, QED 0.48
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-QVZGIDAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1
InChIKey: VEELKRGSLCNVAR-KEWAZOGQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: KWEYIUZSYFJVLA-HSDJTYEKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.74, ALogP 4.48, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@H](C)CC)C(=O)O1
InChIKey: KWEYIUZSYFJVLA-NTBYDNMOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [14C]oleic acid incubated for 6 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 563.74, ALogP 4.48, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIKey: KWEYIUZSYFJVLA-XIRCSTCVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1- mediated cholesteryl ester synthesis in macrophages
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 563.74, ALogP 4.48, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): O=C(O)c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1O
InChIKey: PNRNTTFWUOSIFJ-YDZHTSKRSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cAMP secretion in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 8498 nM (pChEMBL 5.070000171661377)
Descriptors: MW 341.37, ALogP 5.15, HBA 3, HBD 2, PSA 69.89, QED 0.4
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1
InChIKey: ASDYJRQOOWNXSU-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cAMP secretion in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 343.34, ALogP 3.85, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1cccc([C@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]23)c1
InChIKey: JRAQFPDPZOUMRM-JTDSTZFVSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor-induced cAMP secretion in mouse RAW264.7 cells after 4 hrs by ELISA
Measurement: IC50 = 1732 nM (pChEMBL 5.760000228881836)
Descriptors: MW 321.38, ALogP 4.22, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cccs1
InChIKey: HJOUQRJTDKJRMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1
InChIKey: QBTVHTFUCQFARG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 334.85, ALogP 4.7, HBA 4, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cccs1
InChIKey: FGYCAUATKGROJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 402.85, ALogP 5.72, HBA 4, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)c1cccs1
InChIKey: PQPWYXDCTKSNHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.3, ALogP 5.35, HBA 4, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): COc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: IDYMCUARKJZHCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.43, ALogP 4.06, HBA 5, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3cccs3)s2)cc1
InChIKey: UEXJSXOCLTUFMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 314.44, ALogP 4.36, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): O=C(Nc1ncc(-c2ccc(F)cc2)s1)c1cccs1
InChIKey: CFHDEGOBPJUESQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase by cell free assay
Measurement: Ki = 1646 nM (pChEMBL 5.78000020980835)
Descriptors: MW 304.37, ALogP 4.26, HBA 4, HBD 1, PSA 41.99, QED 0.79