lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCCOc2ccc3c(c2)OCCO3)cc1
InChIKey: BZPWOFBTZPTERN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 270.33, ALogP 3.47, HBA 3, HBD 0, PSA 27.69, QED 0.78
Compound (SMILES): c1ccc(OCCOc2ccc3c(c2)OCCO3)cc1
InChIKey: YJHCYZFQYKQQNX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 272.3, ALogP 2.92, HBA 4, HBD 0, PSA 36.92, QED 0.78
Compound (SMILES): Clc1ccc(OCCOc2ccc3c(c2)OCCO3)cc1
InChIKey: SLEQGSHYDWGPKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 306.75, ALogP 3.57, HBA 4, HBD 0, PSA 36.92, QED 0.79
Compound (SMILES): Brc1ccc(OCCOc2ccc3c(c2)OCCO3)cc1
InChIKey: CNWLLCDQFOAKGQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 351.2, ALogP 3.68, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: QPRIEKZFCOMXST-QHCPKHFHSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 605.49, ALogP 5.57, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of coagulation factor 7a (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of coagulation factor 7a (unknown origin)
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: ZLMBOBBDZNNAHD-MPKDPQEWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.58, ALogP 5.86, HBA 2, HBD 1, PSA 46.33, QED 0.5
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1
InChIKey: OGBPVMMFHBOWQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 1873 nM (pChEMBL 5.730000019073486)
Descriptors: MW 416.44, ALogP 1.39, HBA 9, HBD 1, PSA 84.23, QED 0.68
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(c4nc(N5CCOCC5)nc(-n5c(C(F)F)nc6ccccc65)n4)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: KYJAPJCTKKWSCJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC-alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam fluorometric substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)C2CCOCC2)C(C)C)ccc1OC
InChIKey: WMOLSILQHXYKNV-FCHUYYIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.63, ALogP 2.09, HBA 7, HBD 2, PSA 98.36, QED 0.43
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CC2CCOCC2)C(C)C)ccc1OC
InChIKey: PLWCLTNJVOKTLA-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.66, ALogP 2.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)CCc2ccccc2)C(C)C)ccc1OC
InChIKey: YDPUZUFPFFYPHY-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.66, ALogP 3.3, HBA 6, HBD 2, PSA 89.13, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCC2CCCCC2)C(C)C)ccc1OC
InChIKey: HLXHCRZAVCFDIS-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam fluorometric substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 519.68, ALogP 3.86, HBA 7, HBD 2, PSA 98.36, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NC(=O)OCc2ccccc2)C(C)C)ccc1OC
InChIKey: ASBKGVWWADMSIU-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam fluorometric substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)CC2CCOCC2)C(C)C)ccc1OC
InChIKey: BVOJUQIDIWBGQI-XZOQPEGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF fluorometric substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.71, ALogP 1.9, HBA 8, HBD 2, PSA 115.43, QED 0.34
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GWZKQAZNJFCKIR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 427.54, ALogP 4.07, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): Cl.O=C1CCCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: RFFLBWRKQXJYFL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at alpha-1B adrenergic receptor (unknown origin) incubated for 30 mins prior to agonist addition measured after 5 hrs by CCF4-AM staining-based cellular assay
Measurement: EC50 = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 335.88, ALogP 2.86, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
InChIKey: KJIOAJURTOBZDU-OXQILEDISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.57, ALogP 1.71, HBA 8, HBD 3, PSA 130.36, QED 0.41
Compound (SMILES): CCC(C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: PSGAPHBVGGCVMS-RDUJSUARSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 552.66, ALogP 3.39, HBA 8, HBD 3, PSA 130.36, QED 0.36
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C(=O)C(CO)=C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)CC
InChIKey: WXDWVELLVNXGSM-MIDVLLHRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.64, ALogP 2.22, HBA 9, HBD 3, PSA 147.43, QED 0.34
Compound (SMILES): CCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
InChIKey: LSIXYKVIRINGAR-ZEYVMIHRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.56, ALogP 2.41, HBA 6, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): CCC(C)C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: DEJYWSYLQZVYOP-IKUTXWSVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.58, ALogP 1.28, HBA 9, HBD 3, PSA 147.43, QED 0.47
Compound (SMILES): Cn1ccc2c3n(c(=O)c(=O)cc1-3)c1ccccc21
InChIKey: YIFMSNBQADOPBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B (unknown origin) assessed as hydrolysis of para-nitrophenylphosphate by Lineweaver-Burk plot
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 250.26, ALogP 1.69, HBA 4, HBD 0, PSA 43.48, QED 0.45
Compound (SMILES): Cc1c2n(C)ccc3c-2n(c(=O)c1=O)c1ccccc31
InChIKey: CYDPSOQPJJGMPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of PTP1B (unknown origin) assessed as hydrolysis of para-nitrophenylphosphate by Lineweaver-Burk plot
Measurement: Ki = 19940 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.28, ALogP 2, HBA 4, HBD 0, PSA 43.48, QED 0.46
Compound (SMILES): CCc1c2n(C)ccc3c-2n(c(=O)c1=O)c1ccccc31
InChIKey: JJVNLGKHMSUZFK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of PTP1B (unknown origin) assessed as hydrolysis of para-nitrophenylphosphate by Lineweaver-Burk plot
Measurement: Ki = 20050 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 2.26, HBA 4, HBD 0, PSA 43.48, QED 0.5
Compound (SMILES): COc1ccc2c3ccn(C)c4cc(=O)c(=O)n(c3-4)c2c1
InChIKey: OXLYRYAVJWCSDD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of PTP1B (unknown origin) assessed as hydrolysis of para-nitrophenylphosphate by Lineweaver-Burk plot
Measurement: Ki = 12940 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.28, ALogP 1.7, HBA 5, HBD 0, PSA 52.71, QED 0.5
Compound (SMILES): CC(=O)Oc1cc2nccc3c4ccccc4n(c1=O)c23
InChIKey: LVHWJSCKGCODAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of PTP1B (unknown origin) assessed as hydrolysis of para-nitrophenylphosphate by Lineweaver-Burk plot
Measurement: Ki = 18390 nM (pChEMBL 4.739999771118164)
Descriptors: MW 278.27, ALogP 2.36, HBA 5, HBD 0, PSA 60.67, QED 0.5
Compound (SMILES): CC1(C)C=Cc2c(cc(O)c3c(=O)c4c5c(ccc4oc23)OC(C(C)(C)O)C5)O1
InChIKey: IPZLYHHWMKIEGP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) expressed in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay in presence of bexarotene
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.42, ALogP 3.91, HBA 6, HBD 2, PSA 89.13, QED 0.61
Compound (SMILES): CC(C)=CCc1c(O)ccc2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C=C4
InChIKey: WAFMSVUQOALWDN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at RARalpha (unknown origin) expressed in HEK293 cells assessed as transcriptional activation after 48 hrs by luciferase reporter gene assay in presence of bexarotene
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.42, ALogP 5.05, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CN(C)CCNC(=S)[S-].[K+]
InChIKey: WOHXYKNUKBPNEQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 164.3, ALogP 0.35, HBA 2, HBD 2, PSA 15.27, QED 0.46
Compound (SMILES): OCCCNC(=S)[S-].[K+]
InChIKey: OHNGIAPVYNMVIR-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 151.26, ALogP 0.17, HBA 2, HBD 3, PSA 32.26, QED 0.31
Compound (SMILES): OCCCCNC(=S)[S-].[K+]
InChIKey: HESTZXDVEALOSU-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 165.28, ALogP 0.56, HBA 2, HBD 3, PSA 32.26, QED 0.32
Compound (SMILES): OCCCCCNC(=S)[S-].[Na+]
InChIKey: FWNKCAVHYKPMAT-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 179.31, ALogP 0.95, HBA 2, HBD 3, PSA 32.26, QED 0.33
Compound (SMILES): S=C([S-])NC1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-FJXQXJEOSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N[C@@H]1CN2CCC1CC2.[Na+]
InChIKey: VSXQYWCSZWJGHX-OGFXRTJISA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 202.35, ALogP 0.88, HBA 2, HBD 2, PSA 15.27, QED 0.49
Compound (SMILES): S=C([S-])N1CCCCC1.[K+]
InChIKey: CQLPLCKPQVVMQF-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 161.29, ALogP 1.69, HBA 1, HBD 1, PSA 3.24, QED 0.43
Compound (SMILES): OC1CCCN(C(=S)[S-])C1.[Na+]
InChIKey: FACMCALHWLEMDA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 177.29, ALogP 0.66, HBA 2, HBD 2, PSA 23.47, QED 0.42
Compound (SMILES): O=C([O-])C1CCCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: USWFDLWZLNJXJH-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 205.3, ALogP 1.14, HBA 2, HBD 2, PSA 40.54, QED 0.5
Compound (SMILES): O=C([O-])C1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-ZJIMSODOSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])[C@H]1CCCN(C(=S)[S-])C1.[Na+].[Na+]
InChIKey: AFCJNQYDHHGVEG-XRIGFGBMSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): O=C([O-])C1CCN(C(=S)[S-])CC1.[Na+].[Na+]
InChIKey: HMJRVDHPWUUHCJ-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 205.3, ALogP 1, HBA 2, HBD 2, PSA 40.54, QED 0.49
Compound (SMILES): CC(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: LRLLWHZQLAULLJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 218.35, ALogP 0.8, HBA 2, HBD 2, PSA 32.34, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)NC1CCCN(C(=S)[S-])C1.[K+]
InChIKey: YWXHXEGCHGIHLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 260.43, ALogP 1.83, HBA 2, HBD 2, PSA 32.34, QED 0.56
Compound (SMILES): CC1COCCN1C(=S)[S-].[Na+]
InChIKey: CLOHOXXHXFDPRQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 177.29, ALogP 0.92, HBA 2, HBD 1, PSA 12.47, QED 0.44
Compound (SMILES): O=C([O-])C1COCCN1C(=S)[S-].[Na+].[Na+]
InChIKey: FHIVLSFLTRJWOZ-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 207.28, ALogP -0.01, HBA 3, HBD 2, PSA 49.77, QED 0.47
Compound (SMILES): O=C(CN1CCN(C(=S)[S-])CC1)NC1CCCCC1.[Na+]
InChIKey: USRTYIIXXDBYTK-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 301.48, ALogP 1.27, HBA 3, HBD 2, PSA 35.58, QED 0.61
Compound (SMILES): S=C([S-])NCCc1ccccc1.[Na+]
InChIKey: VQQRMGWZLHVFLZ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 197.33, ALogP 2.03, HBA 1, HBD 2, PSA 12.03, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)[S-])cc1.[Na+]
InChIKey: VJRVSSWQHUKPIT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 276.41, ALogP 0.68, HBA 3, HBD 3, PSA 72.19, QED 0.56
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: OINHUVBCKUJZAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 491.52, ALogP 2.62, HBA 8, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: MBSQQFINRIFQBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 942.07, ALogP 9.05, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1
InChIKey: JPJLPHFCQVSFAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 956.09, ALogP 9.44, HBA 11, HBD 7, PSA 216.92, QED 0.03
Compound (SMILES): CCCCCCNC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: ALULAPDKQUXDRO-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 592.77, ALogP 3.45, HBA 5, HBD 4, PSA 148.69, QED 0.14
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIKey: YHGKEORTCHVBQH-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.42, ALogP 4.3, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.37, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)no1
InChIKey: RFXYCONJKGVEBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.44, ALogP 4.18, HBA 5, HBD 1, PSA 89.27, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GNLUXEUFYBODRR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.34, ALogP 4.09, HBA 4, HBD 1, PSA 78.68, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: YGFQBPYOYXCHSZ-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.4, ALogP 4.6, HBA 4, HBD 1, PSA 58.37, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(Cl)cc2)no1
InChIKey: BAUZVWBSZFLVIL-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.85, ALogP 4.23, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)no1
InChIKey: QYNFAYQNUYQLMB-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.83, ALogP 4.65, HBA 5, HBD 1, PSA 71.26, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: VNBACJVORYHCRA-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.43, ALogP 4.99, HBA 4, HBD 1, PSA 58.37, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(Cl)cc2)no1
InChIKey: QIGKNCJASZEQPS-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.87, ALogP 4.62, HBA 4, HBD 1, PSA 58.37, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(C(F)(F)F)cn2)no1
InChIKey: SHIQHFJMBFHFKT-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 396.41, ALogP 4.38, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)no1
InChIKey: XESCEOQHHPMQDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.43, ALogP 3.58, HBA 6, HBD 1, PSA 102.16, QED 0.81
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)on1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1
InChIKey: IVUOJBCRJUWXKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.33, ALogP 3.49, HBA 5, HBD 1, PSA 91.57, QED 0.71
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]ccc23)c1CO
InChIKey: KXZFJDNWACAPAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.45, ALogP 4.44, HBA 5, HBD 2, PSA 83.8, QED 0.45
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccccc4)cc23)c1CO
InChIKey: YWQXPHBYNMDYTN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.55, ALogP 6.1, HBA 5, HBD 2, PSA 83.8, QED 0.3
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1CO
InChIKey: KDGYFQQXQZVVBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.55, ALogP 5.81, HBA 6, HBD 3, PSA 104.03, QED 0.27
Compound (SMILES): COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: ZUIVHNIUTNFOEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.58, ALogP 6.11, HBA 6, HBD 2, PSA 93.03, QED 0.27
Compound (SMILES): Nc1cccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)c1
InChIKey: JPFSMTVUJBUQEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 517.56, ALogP 5.69, HBA 6, HBD 3, PSA 109.82, QED 0.25
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: VEVJCCNECRPZOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 544.59, ALogP 6.31, HBA 6, HBD 2, PSA 100.87, QED 0.24
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
InChIKey: VZPFZJCTIHOMPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 573.63, ALogP 5.81, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: GWPUVRXZIAEMEQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.46, ALogP 5.45, HBA 4, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CC(=O)c1ccc(OCc2ccc3c(c2)OCO3)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: BIYKBVGFYUZIRF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Displacement of S6c from rat ETB receptor after 1 hr by Lowry method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.47, ALogP 5.18, HBA 6, HBD 1, PSA 91.29, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OCc2ccc3nsnc3c2)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: OBOOWVLIZKMMIV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 462.53, ALogP 5.46, HBA 7, HBD 1, PSA 98.61, QED 0.31
Compound (SMILES): N#Cc1ccc(OCc2ccc3nonc3c2)cc1OC(CCC(=O)O)c1ccccc1
InChIKey: KORCPIYBHNCOHU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 429.43, ALogP 4.66, HBA 7, HBD 1, PSA 118.47, QED 0.41
Compound (SMILES): N#CCCC(Oc1cc(OCc2ccccc2)ccc1C(=O)O)c1ccccc1
InChIKey: VHKPWZAMTGZDHP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.44, ALogP 5.39, HBA 4, HBD 1, PSA 79.55, QED 0.53
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: BCPMGKFDBYFFIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE preincubated for 5 mins followed by compound addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.43, ALogP 4.02, HBA 7, HBD 1, PSA 98.44, QED 0.65
Compound (SMILES): COc1cc2oc(-c3cccc(O)c3)cc(=O)c2c(OC)c1OC
InChIKey: XJRUMVMLCXYKTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.32, ALogP 3.19, HBA 6, HBD 1, PSA 78.13, QED 0.79
Compound (SMILES): CC(C)C1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: FDZATKOLZHJUHC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 332.38, ALogP 1.84, HBA 6, HBD 0, PSA 60.25, QED 0.86
Compound (SMILES): CCCCC1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1
InChIKey: NUIXEUAEKRDSJR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 346.41, ALogP 2.38, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): Cn1c(N2CCOC(C3CCC3)C2)nc(-c2ccncc2F)cc1=O
InChIKey: NMRFTYLCMLGDQK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.39, ALogP 1.99, HBA 6, HBD 0, PSA 60.25, QED 0.85
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-SNVBAGLBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: IFMJXLLSGLDSMX-JTQLQIEISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.32, ALogP 1.21, HBA 6, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): C[C@@H]1OCCN(c2nc(-c3ccncc3F)cc(=O)n2C)[C@@H]1C
InChIKey: XCJBWBMTIYUPEB-MNOVXSKESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosphorylated GS1 peptide
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): C[C@@H]1[C@@H](C)OCCN1c1nc(-c2ccncc2F)cc(=O)n1C
InChIKey: XCJBWBMTIYUPEB-GHMZBOCLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.35, ALogP 1.59, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3CCC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: IKJQAMMPHAQXBH-HUUCEWRRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 330.36, ALogP 1.74, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3CCCC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: KXTWFYBMSDHQDY-HZPDHXFCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.39, ALogP 2.13, HBA 6, HBD 0, PSA 60.25, QED 0.84
Compound (SMILES): Cn1c(N2CCO[C@@H]3COC[C@H]32)nc(-c2ccncc2F)cc1=O
InChIKey: LZPSMMDCTAIZFR-ZIAGYGMSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.34, ALogP 0.59, HBA 7, HBD 0, PSA 69.48, QED 0.8
Compound (SMILES): CO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-WDDATRMLSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(C)O1
InChIKey: LXXPVFWDVXTYTB-URAOTHONSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.55, ALogP 7.09, HBA 6, HBD 0, PSA 71.06, QED 0.14
Compound (SMILES): O=c1[nH]ccc2nc(COc3ccccc3)cn12
InChIKey: OGVVRTLAIDSBQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 241.25, ALogP 1.6, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): O=c1n(CC2CC2)ccc2nc(COc3ccccc3)cn12
InChIKey: XPMKAMARGKDWAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.34, ALogP 2.49, HBA 5, HBD 0, PSA 48.53, QED 0.73
Compound (SMILES): O=c1n(Cc2ccccc2)ccc2nc(COc3ccccc3)cn12
InChIKey: GQBMZGPOCSFUHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.38, ALogP 3.12, HBA 5, HBD 0, PSA 48.53, QED 0.56
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation at mGluR3 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=c1n(-c2cccc(F)c2)ccc2nc(COc3ccccc3)cn12
InChIKey: SRTWLGZQNILGSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=c1n(-c2ccc(F)c(F)c2)ccc2nc(COc3ccccc3)cn12
InChIKey: PGRUGPPNZWWKRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.33, ALogP 3.34, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cn2)ccc2nc(COc3ccccc3)cn12
InChIKey: LKZAAVPPGRYYFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.33, ALogP 2.6, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)nc1
InChIKey: ZMNKGNKPCTUERE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 2.77, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cc1cccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)n1
InChIKey: STGKQELYQDGFIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.36, ALogP 2.77, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): Cc1ccnc(-n2ccc3nc(COc4ccccc4)cn3c2=O)c1
InChIKey: QXIQFXUJACNAQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 332.36, ALogP 2.77, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): CN(C)c1cccc(-n2ccc3nc(COc4ccccc4)cn3c2=O)n1
InChIKey: PBNBQHHTASTDET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.41, ALogP 2.53, HBA 7, HBD 0, PSA 64.66, QED 0.55
Compound (SMILES): Cc1nc(-n2ccc3nc(COc4ccccc4)cn3c2=O)ccc1F
InChIKey: QECQCPXSTDSTMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 350.35, ALogP 2.91, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): Cc1cc(-n2ccc3nc(COc4ccccc4)cn3c2=O)ncc1F
InChIKey: WKKSAZHJWFXYRX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.35, ALogP 2.91, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3cccc(F)c3)cn12
InChIKey: KNQUJIDTGNNNGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 353.33, ALogP 3.34, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccc(F)cc3)cn12
InChIKey: TXCXBISTRCTDQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.33, ALogP 3.34, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(OCc2cn3c(=O)n(-c4ccc(F)cc4)ccc3n2)c1
InChIKey: SLBUCFBPKYJQBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.37, ALogP 3.51, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccn3)cn12
InChIKey: XOEQEJLSAVXHDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 336.33, ALogP 2.6, HBA 6, HBD 0, PSA 61.42, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)c(Cl)n12
InChIKey: WLTOANPSAPMNSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation at rat mGluR5 expressed in HEK293 cells by calcium mobilization assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.78, ALogP 3.86, HBA 5, HBD 0, PSA 48.53, QED 0.55