lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: DLKHXYLFXSAJAV-UFYCRDLUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 514.69, ALogP 0.16, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: OLLRIHYMEHJMBE-FHWLQOOXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 500.67, ALogP -0.23, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: ZHJTZNNUYFSAKR-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 618.83, ALogP 1.82, HBA 7, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCc1ccccc1)C(N)=O
InChIKey: KVSDGRKQUMZINU-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 576.76, ALogP 0.99, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DVLMHRUJBJIACR-KCHLEUMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 612.8, ALogP 1.76, HBA 6, HBD 6, PSA 171.52, QED 0.11
Compound (SMILES): CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: XPYLTNDNDCNJSH-DTXPUJKBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 638.84, ALogP 2.27, HBA 6, HBD 6, PSA 171.52, QED 0.1
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(N)=O
InChIKey: SIWDJLSZSFMIRJ-SDHOMARFSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human His6-tagged SIRT2 after 12 mins by Dixon plot analysis in presence of beta-NAD
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 570.72, ALogP 0.59, HBA 6, HBD 6, PSA 171.52, QED 0.13
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CNC(C)=O)NC(C)=O)C(N)=O
InChIKey: IZNLMBJSNOGEPH-ULQDDVLXSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 501.61, ALogP -2.67, HBA 7, HBD 7, PSA 200.62, QED 0.09
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(N)=O
InChIKey: NHBZRGHABWFNSX-QKDODKLFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 596.75, ALogP 1.1, HBA 6, HBD 6, PSA 171.52, QED 0.12
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1csc2ccccc12)NC(C)=O)C(N)=O
InChIKey: LUUQBCRORJRTAZ-FKBYEOEOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human His6 or GST-tagged SIRT1 after 10 mins by HPLC analysis in presence of beta-NAD
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 576.75, ALogP 0.65, HBA 7, HBD 6, PSA 171.52, QED 0.13
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2c1ccccc1)OCO4
InChIKey: XYYAWEJOUNEPTR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A adrenoceptor (unknown origin)
Measurement: Ki = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.49, ALogP 4.77, HBA 5, HBD 0, PSA 40.16, QED 0.62
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIKey: BRNXJJBPGRMYLF-LBVMUVSTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 465.53, ALogP 2.8, HBA 7, HBD 3, PSA 103.51, QED 0.52
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@@H]4C[C@H](O)C(F)(F)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIKey: YLQJWFUKPPUOHJ-QIJUGHKUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 517.96, ALogP 3.75, HBA 7, HBD 3, PSA 103.51, QED 0.46
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1
InChIKey: BJEBSDJGFJFHTM-MIZPHKNDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 2.26 nM (pChEMBL 8.649999618530273)
Descriptors: MW 447.54, ALogP 2.85, HBA 7, HBD 3, PSA 103.51, QED 0.54
Compound (SMILES): O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1cccc(Cl)c1
InChIKey: ZQJZOIMPHMQLOK-MIZPHKNDSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 481.98, ALogP 3.5, HBA 7, HBD 3, PSA 103.51, QED 0.5
Compound (SMILES): c1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: DZUJRYCKJKNKKG-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Fc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: ITCAWABLQWNRDC-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): Clc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: SDONYPAESJRRLK-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): COc1cc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)ccn1
InChIKey: OHBAZOHOVFYCFY-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): c1cncc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1
InChIKey: KPVBKZCVLOWIBI-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 251.33, ALogP 2.75, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: SPNYYOAZNYEFFR-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 285.78, ALogP 3.4, HBA 3, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): COc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: MTXSKMIYEOQGMK-BZUAXINKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 281.36, ALogP 2.76, HBA 4, HBD 1, PSA 47.04, QED 0.94
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCNC2=O
InChIKey: ZNLXCLMQEIQSAS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.02, ALogP 4.48, HBA 8, HBD 3, PSA 122.31, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)NCCC2
InChIKey: HQHWKSPSJJCZPM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 516.02, ALogP 4.48, HBA 8, HBD 3, PSA 122.31, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC(=O)C2
InChIKey: OIPVNLQCUGTYJW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.02, ALogP 4.02, HBA 8, HBD 3, PSA 122.31, QED 0.43
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCNC2
InChIKey: MMJWRPJCZSSSNA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 502.04, ALogP 4.84, HBA 8, HBD 3, PSA 105.24, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCCC2
InChIKey: CENVUXSKJJMKIU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.04, ALogP 4.84, HBA 8, HBD 3, PSA 105.24, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNCC2
InChIKey: IXPKKOYDMRELAG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.04, ALogP 4.5, HBA 8, HBD 3, PSA 105.24, QED 0.43
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CNCCO2
InChIKey: QDJZMRPVQLAGDJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 504.01, ALogP 4.29, HBA 9, HBD 3, PSA 114.47, QED 0.43
Compound (SMILES): CCN1CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIKey: LXPOMXGDVJAVRC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.09, ALogP 5.58, HBA 8, HBD 2, PSA 96.45, QED 0.39
Compound (SMILES): CCN1CCCc2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C1
InChIKey: GYKCLKQWDUOGKZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.09, ALogP 5.58, HBA 8, HBD 2, PSA 96.45, QED 0.39
Compound (SMILES): CCN1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2CC1
InChIKey: HULMBKWINBUXAH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 530.09, ALogP 5.23, HBA 8, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C(C)=O)C2
InChIKey: CPQPQASNGAKBFB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 544.08, ALogP 5.1, HBA 8, HBD 2, PSA 113.52, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(C)=O)CCC2
InChIKey: QRYAORAAWVXYEL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.08, ALogP 5.1, HBA 8, HBD 2, PSA 113.52, QED 0.42
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C(=O)CO)C2
InChIKey: XEYNCJLHGRIWJF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 560.08, ALogP 4.08, HBA 9, HBD 3, PSA 133.75, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C(=O)CO)CCC2
InChIKey: XYPDMOWNWKTDJZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.08, ALogP 4.08, HBA 9, HBD 3, PSA 133.75, QED 0.37
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)CC2
InChIKey: GYUJZBRIDJQKEL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.08, ALogP 3.73, HBA 9, HBD 3, PSA 133.75, QED 0.38
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(CCO)C2
InChIKey: XJWNNWKYALKNDK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 546.09, ALogP 4.55, HBA 9, HBD 3, PSA 116.68, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(CCO)CCC2
InChIKey: IRMGIUINRNWTRL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 546.09, ALogP 4.55, HBA 9, HBD 3, PSA 116.68, QED 0.36
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5)cc4F)c3s2)c1
InChIKey: LVVUVXCYFVJIIX-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 586.65, ALogP 7.73, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cn(-c6ccccc6)nc5-c5ccccc5)cc4F)c3s2)c1
InChIKey: ZBSTZJARMUEZIU-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.65, ALogP 7.73, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5sc(-c6ccccc6)nc5-c5ccccc5)cc4F)c3s2)c1
InChIKey: OXWIOZKINSUAPC-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 603.7, ALogP 8.67, HBA 8, HBD 1, PSA 81.93, QED 0.2
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cc(-c6ccccc6)n(-c6ccccc6)c5)cc4F)c3s2)c1
InChIKey: KNIRVRLUQOCHFV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 585.66, ALogP 8.34, HBA 7, HBD 1, PSA 73.97, QED 0.2
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5F)cc4F)c3s2)c1
InChIKey: VMIMHFCIAFUSHW-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.64, ALogP 7.87, HBA 8, HBD 1, PSA 86.86, QED 0.2
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccn5)cc4F)c3s2)c1
InChIKey: WUPSOUMWBFYXSC-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of human RON
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 587.64, ALogP 7.13, HBA 9, HBD 1, PSA 99.75, QED 0.21
Compound (SMILES): COc1cccc(-c2c(C(=O)Nc3ccc(Oc4ccnc5cc(-c6cn(C)cn6)sc45)c(F)c3)cnn2-c2ccccc2)c1
InChIKey: HBFSOOUBBFCSKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 616.68, ALogP 7.74, HBA 9, HBD 1, PSA 96.09, QED 0.19
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5cccnc5)cc4F)c3s2)c1
InChIKey: CXWRJKJKIGCZER-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 587.64, ALogP 7.13, HBA 9, HBD 1, PSA 99.75, QED 0.21
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CCO)CC2
InChIKey: CADNXFFPEKAFHJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 546.09, ALogP 4.2, HBA 9, HBD 3, PSA 116.68, QED 0.36
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1CCNCC1)C2
InChIKey: INPHYWINOJFIAJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 585.17, ALogP 5.31, HBA 9, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C1CCNCC1)CCC2
InChIKey: NPPASAYBDKHVDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 585.17, ALogP 5.31, HBA 9, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1CCOCC1)C2
InChIKey: UCEAVAQSKJVJFP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 586.16, ALogP 5.74, HBA 9, HBD 2, PSA 105.68, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C1CCOCC1)CCC2
InChIKey: DZDHTEOJHDYEPP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.16, ALogP 5.74, HBA 9, HBD 2, PSA 105.68, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCN(C1COC1)C2
InChIKey: WCCLJJOUCIHEBN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 558.1, ALogP 4.95, HBA 9, HBD 2, PSA 105.68, QED 0.4
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(C1COC1)CCC2
InChIKey: WAMHTMOXRWVKNP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by homogeneous time resolved fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 558.1, ALogP 4.95, HBA 9, HBD 2, PSA 105.68, QED 0.4
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: PPSNFPASKFYPMN-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1nnc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)s1
InChIKey: CAIWJHRYFVPEML-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human recombinant NK3R by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 2.46, HBA 7, HBD 0, PSA 76.8, QED 0.7
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: MRAPDPPDTOESHB-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.33, ALogP 1.99, HBA 7, HBD 0, PSA 89.94, QED 0.71
Compound (SMILES): CC(C)c1noc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: VCDLSNHPAIHNNG-LLVKDONJSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.39, ALogP 2.81, HBA 7, HBD 0, PSA 89.94, QED 0.7
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UHNVQJPBRBMNNN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.38, ALogP 1.9, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): C[C@@H]1c2nnc(-c3ncns3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: VLHNGOVFBBNFFJ-SECBINFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human recombinant NK3R by radioligand binding assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 344.38, ALogP 2.15, HBA 7, HBD 0, PSA 76.8, QED 0.71
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3(C)C)n1
InChIKey: CGCSZFVIPKLGCF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.43, ALogP 2.64, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)[C@@H]3C)n1
InChIKey: ZMIOQWILBZBCHW-SECBINFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membrane suspensions were prepared from these cells. The following radioligand: [3H] substance P (PerkinElmer Cat#NET111520) was used in this assay. Binding assays were performed in a 50 mM Tris/5 mM MnCl2/150 mM NaCl/0.1% BSA at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 5 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Substance P) at increasing concentrations (diluted in assay buffer) and 2 nM [3H] substance P. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in 0.5% PEI for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.86, ALogP 2.98, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): C[C@@H]1c2nnc(-c3nc(C(F)(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: RLKUYZTZCXMODG-MRVPVSSYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: The affinity of compounds of the invention for the human NK-3 receptor was determined by measuring the ability of compounds of the invention to competitively and reversibly displace a well-characterized NK-3 radioligand in a concentration-dependent manner.3H-SB222200 Binding Competition Assay with Human NK-3 ReceptorThe ability of compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist 3H-SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells stably expressing the human NK-3 receptor. The membranes were incubated with 5 nM 3H-SB222200 (ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 mM/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of compounds of the invention. The amount of 3H-SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.37, ALogP 3.17, HBA 7, HBD 0, PSA 76.8, QED 0.6
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccccc2)[C@@H]3C)n1
InChIKey: HQFWWFCJWZXHFM-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human recombinant NK3R expressed in CHO cells by aequorin functional assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.41, ALogP 2.32, HBA 7, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CCO)n1
InChIKey: SZEYAOKHLPDWFZ-CYBMUJFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: The affinity of compounds of the invention for the NK-1 receptor was evaluated in CHO recombinant cells which express the human NK-1 receptor. Membrane suspensions were prepared from these cells. The following radioligand: [3H] substance P (PerkinElmer Cat#NET111520) was used in this assay. Binding assays were performed in a 50 mM Tris/5 mM MnCl2/150 mM NaCl/0.1% BSA at pH 7.4. Binding assays consisted of 25 μl of membrane suspension (approximately 5 μg of protein/well in a 96 well plate), 50 μl of compound or reference ligand (Substance P) at increasing concentrations (diluted in assay buffer) and 2 nM [3H] substance P. The plate was incubated 60 min at 25° C. in a water bath and then filtered over GF/C filters (Perkin Elmer, 6005174, presoaked in 0.5% PEI for 2 h at room temperature) with a Filtration unit (Perkin Elmer). The radioactivity retained on the filters was measured by using the TopCount-NXT reader (Packard).
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 388.43, ALogP 1.82, HBA 8, HBD 1, PSA 97.03, QED 0.73
Compound (SMILES): O=C1COc2ccc(CN[C@@H]3CCN(CCn4c(=O)ccc5ncc(Oc6cccnc6)cc54)C[C@@H]3F)nc2N1
InChIKey: SUSQQRMJLSDTHG-FCHUYYIVSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG45
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as supercoiling of pBR322 DNA after 90 mins by agarose gel electrophoresis method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 545.58, ALogP 2.51, HBA 10, HBD 2, PSA 123.5, QED 0.34
Compound (SMILES): c1ccc(Cc2cn[nH]c2C2CCN(Cc3ccncc3)CC2)cc1
InChIKey: DZLOTZYSSWSJCR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 assessed as reduction in fusion of human HeLa/67 as target cells expressing CD4, CCR5, and CXCR4) and Lai envelope-expressing effector cells (CXCR4-tropic/CD4-dependent)
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 332.45, ALogP 3.78, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): O=C(NCc1cccc(NC(=O)c2cnc3ccccn23)c1)Nc1ccccc1
InChIKey: XVBSTEJSDUMWMA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.43, ALogP 3.91, HBA 4, HBD 3, PSA 87.53, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: JHKCROCKUJZVRL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 399.45, ALogP 4.22, HBA 4, HBD 3, PSA 87.53, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
InChIKey: ZPVUIOVIUFJGHO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.44, ALogP 4.36, HBA 4, HBD 3, PSA 87.53, QED 0.45
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: WRRRUTZYQAQDCB-KRWDZBQOSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.48, ALogP 4.78, HBA 4, HBD 3, PSA 87.53, QED 0.44
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2)cc1NC(=O)c1cnc2ccccn12
InChIKey: WRRRUTZYQAQDCB-QGZVFWFLSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) after 1 hr by time resolved fluorescence method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.48, ALogP 4.78, HBA 4, HBD 3, PSA 87.53, QED 0.44
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Nc2cccc(F)c2)cc1NC(=O)c1cnc2ccccn12
InChIKey: GGYCEOGBOJBECJ-INIZCTEOSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.47, ALogP 4.92, HBA 4, HBD 3, PSA 87.53, QED 0.42
Compound (SMILES): Cc1ccc([C@H](C)Nc2nc3cc(F)ccc3o2)cc1NC(=O)c1cnc2ccccn12
InChIKey: YLTBELFOTTYXRF-HNNXBMFYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated HER2 peptide as substrate by time resolved fluorescence method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.46, ALogP 5.35, HBA 6, HBD 2, PSA 84.46, QED 0.39
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: ROKXEHQOCJKODG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 610.7, ALogP 7.84, HBA 8, HBD 5, PSA 152.36, QED 0.15
Compound (SMILES): CC(C)C(C1=C(O)c2ccccc2C1=O)c1c(O)c(C(=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)C(C)C)c1O
InChIKey: AJEUANSDIAGOGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 630.69, ALogP 7.84, HBA 8, HBD 5, PSA 152.36, QED 0.12
Compound (SMILES): CC(C)C(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c1O
InChIKey: UGSQMVJISOWVIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 664.71, ALogP 8.24, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): CCCCCC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c1O
InChIKey: DUJNKFRVMZWOTC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 692.76, ALogP 9.16, HBA 8, HBD 5, PSA 152.36, QED 0.07
Compound (SMILES): CC(C)CC(=O)c1c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c(O)c(C(C2=C(O)c3ccccc3C2=O)c2ccccc2)c1O
InChIKey: QOPLBCDRMDWDJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 678.74, ALogP 8.63, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): O=C1C(C(c2ccccc2)c2c(O)c(C(=O)c3ccccc3)c(O)c(C(C3=C(O)c4ccccc4C3=O)c3ccccc3)c2O)=C(O)c2ccccc21
InChIKey: ZMCIEYYWUKVOEC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate assessed as formation of all-trans isomer of LTB4, 5-H(P)ETE preincubated for 5 to 10 mins followed by substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 698.73, ALogP 8.63, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): Cc1ncc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: FETRXICILYMBJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 238.27, ALogP 1.3, HBA 4, HBD 1, PSA 86.19, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: MGDZQOHHFLKMNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 264.31, ALogP 1.87, HBA 4, HBD 1, PSA 86.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CCC3)o2)cc1
InChIKey: PBBIQBHCBITKSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 278.33, ALogP 2.26, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1
InChIKey: IIFWJDALYTYTSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 321.36, ALogP 1.23, HBA 5, HBD 1, PSA 106.5, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1
InChIKey: SOQNRUUJLGNHDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 337.36, ALogP 0.46, HBA 6, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): Cc1ncc(-c2ccc(C)c(S(N)(=O)=O)c2)o1
InChIKey: POKIIWSBPGJNOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 252.29, ALogP 1.61, HBA 4, HBD 1, PSA 86.19, QED 0.88
Compound (SMILES): Cc1ccc(-c2cnc(C3CC3)o2)cc1S(N)(=O)=O
InChIKey: ZOGPNHMBZBNCEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 278.33, ALogP 2.17, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): Cc1ccc(-c2cnc(C3CCC3)o2)cc1S(N)(=O)=O
InChIKey: BRRDJFXMUYHUPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 292.36, ALogP 2.56, HBA 4, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(N)(=O)=O
InChIKey: UFOFIQYBLGAINB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 268.29, ALogP 1.31, HBA 5, HBD 1, PSA 95.42, QED 0.9
Compound (SMILES): COc1ccc(-c2cnc(C3CC3)o2)cc1S(N)(=O)=O
InChIKey: FESZAJORNPRUGH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.33, ALogP 1.88, HBA 5, HBD 1, PSA 95.42, QED 0.93
Compound (SMILES): COc1ccc(-c2cnc(C3CCC3)o2)cc1S(N)(=O)=O
InChIKey: ZVBHNUDORXRBHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 308.36, ALogP 2.27, HBA 5, HBD 1, PSA 95.42, QED 0.93
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1S(N)(=O)=O
InChIKey: XYQZIYUVBIVLDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 335.39, ALogP 1.53, HBA 5, HBD 1, PSA 106.5, QED 0.92
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1S(N)(=O)=O
InChIKey: CJFYAZQKLRMHRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 351.38, ALogP 0.77, HBA 6, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCCC3)o2)cc1S(N)(=O)=O
InChIKey: ALGVXPQDJLDXSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 351.38, ALogP 1.23, HBA 6, HBD 1, PSA 115.73, QED 0.89
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1S(N)(=O)=O
InChIKey: BKVNPOOLGSNONG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 367.38, ALogP 0.47, HBA 7, HBD 1, PSA 124.96, QED 0.83
Compound (SMILES): Cc1ncc(-c2ccc(S(N)(=O)=O)s2)o1
InChIKey: KJEWGNVFHSWLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 244.3, ALogP 1.36, HBA 5, HBD 1, PSA 86.19, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)s1
InChIKey: VNUMQJJSDXIAIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 86.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C3CCC3)o2)s1
InChIKey: STXFCBKFAVBCIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 284.36, ALogP 2.32, HBA 5, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCCC3)o2)s1
InChIKey: ZWTIRPBEOWORBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 327.39, ALogP 1.29, HBA 6, HBD 1, PSA 106.5, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)s1
InChIKey: SEWMPRFPDFLTDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 343.39, ALogP 0.52, HBA 7, HBD 1, PSA 115.73, QED 0.87
Compound (SMILES): Cc1ncc(-c2csc(S(N)(=O)=O)c2)o1
InChIKey: SDOQJMXIWUGELD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 244.3, ALogP 1.36, HBA 5, HBD 1, PSA 86.19, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C3CC3)o2)cs1
InChIKey: DPYWLFJZXMRTTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 270.34, ALogP 1.93, HBA 5, HBD 1, PSA 86.19, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C3CCC3)o2)cs1
InChIKey: GZRZFYFDSMQOLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 284.36, ALogP 2.32, HBA 5, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): NS(=O)(=O)c1cc(-c2cnc(C(=O)N3CCCC3)o2)cs1
InChIKey: XITSHBBXCNVWIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 327.39, ALogP 1.29, HBA 6, HBD 1, PSA 106.5, QED 0.91