lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1OC
InChIKey: TVOIBTJSCCYECN-HWSJZFCISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 90670 nM (pChEMBL 4.039999961853027)
Descriptors: MW 440.5, ALogP 4.48, HBA 7, HBD 1, PSA 77.74, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3cccs3)C2)cc1
InChIKey: QVXMEQFRTCVWEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 90680 nM (pChEMBL 4.039999961853027)
Descriptors: MW 400.51, ALogP 4.66, HBA 6, HBD 0, PSA 50.49, QED 0.5
Compound (SMILES): C/C=C/C=C/C=C1/C=C(CCC(=O)NO)C(=O)OC1
InChIKey: LCTLPROJUJRGOK-FOZCRLHDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 263.29, ALogP 1.81, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)NC2CC2c2ccccc2)cc1
InChIKey: FHLMWCQAIOTWHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.42, ALogP 1.69, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12
InChIKey: DXOAWJNLBQVVMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.39, ALogP 1.67, HBA 7, HBD 2, PSA 140.68, QED 0.55
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@@H]1O
InChIKey: LCMULRGEZDKTHJ-MSOLQXFVSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 366.37, ALogP 2.29, HBA 6, HBD 2, PSA 100.81, QED 0.85
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1O
InChIKey: ZPTXVIWXGDGGTD-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.25, ALogP 3.87, HBA 4, HBD 2, PSA 82.35, QED 0.81
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cnccc2Cl)[C@@H]1O
InChIKey: DKLSANAPYHSDAF-CVEARBPZSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 357.8, ALogP 2.61, HBA 5, HBD 2, PSA 95.24, QED 0.86
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H]1O
InChIKey: QISJFDJBGICRGI-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.86, ALogP 2.76, HBA 5, HBD 2, PSA 99.42, QED 0.84
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NP(C)(=O)c2ccccc2)[C@@H]1O
InChIKey: KUKOBIYRPWXHMP-GHTAMBSGSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 356.36, ALogP 2.95, HBA 4, HBD 2, PSA 82.35, QED 0.83
Compound (SMILES): CN(C)CCNC(=O)/C=C/c1ccc(/C=C2\Oc3ccccc3N(C)C2=O)s1
InChIKey: MNFIBODISIOKPO-OFTDCZQLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL expressed in baculovirus system by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 397.5, ALogP 2.84, HBA 5, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): C=CC(=O)C(CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZUYBWCDJBOILFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 495.42, ALogP 5.09, HBA 6, HBD 1, PSA 67.35, QED 0.42
Compound (SMILES): CN(C)CCCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: GAKXNKLFSIXQKN-CSKARUKUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 497.39, ALogP 4.3, HBA 7, HBD 1, PSA 84.42, QED 0.25
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YVUDJQPCWZYLTL-CSKARUKUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 496.41, ALogP 3.87, HBA 6, HBD 2, PSA 87.22, QED 0.33
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: QXZZPHCKEWLNBI-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 497.4, ALogP 3.27, HBA 7, HBD 2, PSA 100.11, QED 0.33
Compound (SMILES): O=P([O-])([O-])[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UFRNLTNDSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): O=P([O-])([O-])[C@H](CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-OKUPDQQSSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
InChIKey: INJNRRMUEIQRPB-DNBRLMRSSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 396.45, ALogP -1.33, HBA 12, HBD 5, PSA 169.83, QED 0.25
Compound (SMILES): CN(CCCCON)C[C@H]1O[C@@H](n2c(O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O
InChIKey: DTHONJJRAMLYBH-ZBMQJGODSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.41, ALogP -1.66, HBA 12, HBD 5, PSA 178.03, QED 0.26
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
InChIKey: UGZZLDVUHNYTDS-KHXPSBENSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.44, ALogP -1.06, HBA 11, HBD 4, PSA 157.8, QED 0.33
Compound (SMILES): COc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: FCBOUJYKAGWYQM-DEOSSOPVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 557.65, ALogP 4.6, HBA 8, HBD 3, PSA 111.17, QED 0.19
Compound (SMILES): COc1ccc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIKey: CHNHTXIKBXJBRC-QFIPXVFZSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.61, ALogP 3.99, HBA 8, HBD 3, PSA 114.83, QED 0.22
Compound (SMILES): COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: HSVSYUQSHIQVSF-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 557.6, ALogP 4.92, HBA 9, HBD 2, PSA 109.4, QED 0.23
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIKey: YMCJDYIILUDXOU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 528.57, ALogP 4.31, HBA 9, HBD 2, PSA 113.06, QED 0.28
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)OCc2ccccc2)cc1
InChIKey: ZLJYXNYGTKUILY-CIAFOILYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.41, ALogP 3.53, HBA 6, HBD 2, PSA 88.6, QED 0.38
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2ccccc2)cc1
InChIKey: ZSSDQQZBPRJDDD-LPYMAVHISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 3, PSA 91.4, QED 0.44
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2ccccc2)cc1
InChIKey: AASWQYZCODNYNZ-OEAKJJBVSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 377.45, ALogP 3.15, HBA 5, HBD 3, PSA 91.4, QED 0.42
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCCc2ccccc2)cc1
InChIKey: JGLVENOVFNDFMG-BUVRLJJBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.48, ALogP 3.54, HBA 5, HBD 3, PSA 91.4, QED 0.3
Compound (SMILES): Cn1c(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)nc2ccccc2c1=O
InChIKey: UKVIVIIAPCXOOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 65330 nM (pChEMBL 4.179999828338623)
Descriptors: MW 420.93, ALogP 5, HBA 6, HBD 0, PSA 50.49, QED 0.47
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3cccs3)C2)cc1
InChIKey: NPGNQYCGVMCDOM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 25280 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.51, ALogP 4.36, HBA 7, HBD 0, PSA 59.72, QED 0.5
Compound (SMILES): Cc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3ccco3)C2)cc1
InChIKey: JYNQYMFNROMDJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 88560 nM (pChEMBL 4.050000190734863)
Descriptors: MW 384.44, ALogP 4.19, HBA 6, HBD 0, PSA 63.63, QED 0.53
Compound (SMILES): Cn1c(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)nc2ccccc2c1=O
InChIKey: DFPSNZGMYXFTMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 28740 nM (pChEMBL 4.539999961853027)
Descriptors: MW 404.86, ALogP 4.54, HBA 6, HBD 0, PSA 63.63, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCCC(=O)NO)cc2)c2ccccc2n1
InChIKey: OLUVUMCJKSOAAV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.42, ALogP 2.75, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: RVBIHRGXDKNPKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.42, ALogP 0.29, HBA 5, HBD 2, PSA 126.64, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: GQRCHISWJAAWLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.91, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: RXAAVLURIXEENO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.39, ALogP 0.95, HBA 4, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc3c(c2c1=O)CCCC3
InChIKey: VFGXLFIRGCNKSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.63, ALogP 2.9, HBA 8, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O
InChIKey: VVLMJNPROXTXFT-UXHICEINSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 379.85, ALogP 4.2, HBA 5, HBD 1, PSA 71.07, QED 0.72
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccnc2-c2ccc(Cl)cc2)[C@@H]1O
InChIKey: RPJHOXWULXUNQZ-MOPGFXCFSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.85, ALogP 4.2, HBA 5, HBD 1, PSA 71.07, QED 0.72
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cncc2-c2ccc(Cl)cc2)[C@@H]1O
InChIKey: FHWDNIBSJVFPEU-UXHICEINSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 379.85, ALogP 4.2, HBA 5, HBD 1, PSA 71.07, QED 0.72
Compound (SMILES): Cc1cn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c(-c2ccccc2)n1
InChIKey: YMPLHFGZNFZQLU-UXHICEINSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.43, ALogP 3.85, HBA 5, HBD 1, PSA 71.07, QED 0.75
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIKey: AHBKXQFEGKICII-MOPGFXCFSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 345.4, ALogP 3.54, HBA 5, HBD 1, PSA 71.07, QED 0.77
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3cccnc3)s2)Oc2ccccc21
InChIKey: XZSDNYHHWDDDFV-SNTPLNSLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR expressed in baculovirus system by ELISA
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 417.49, ALogP 3.87, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3ccncc3)s2)Oc2ccccc21
InChIKey: HVYNAGNDGYDQLT-ZQRGOCLVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL expressed in baculovirus system by ELISA
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 417.49, ALogP 3.87, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIKey: KFVUFODCZDRVSS-XGBBNYNSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 13385 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.46, ALogP 4.44, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: QLCHTHMQAIFKIQ-GARMOQFJSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 0.228 nM (pChEMBL 9.640000343322754)
Descriptors: MW 705.83, ALogP 4.41, HBA 10, HBD 2, PSA 146.69, QED 0.27
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: QHNXXGZEMHKOBL-GGIHZKEUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 693.79, ALogP 4.54, HBA 9, HBD 2, PSA 137.46, QED 0.29
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(NS(C)(=O)=O)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: GYTMPLYSWIONAO-ARGYEFFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 675.8, ALogP 4.4, HBA 9, HBD 2, PSA 137.46, QED 0.29
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccccc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: AMQCVOACWOUYTH-JBZKGXSLSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 600.68, ALogP 5.17, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cccc(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: GXBPCLXOZHULRX-HYMBROCRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 600.68, ALogP 5.17, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(F)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: WPLBEYMYHLOOMA-HYMBROCRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 600.68, ALogP 5.17, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cccc(F)c1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: PKOQUWOJZXCNKH-GCQASBRASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(F)cc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: LXEDLHVJAKWWNJ-WIHRGYKNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(F)ccc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: RRZYQXZEXZGALN-WIHRGYKNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1c(F)cccc1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: ATBNBCPVHJIRHF-CSSMAMHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(F)c(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: LRDXUMVQEGWNQE-CSSMAMHQSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1cc(F)cc(F)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: XLGRFGXYVRLUDQ-LPPQWVTISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 618.67, ALogP 5.31, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1c(F)c(F)c(F)c(F)c1F)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: YPHCJVKZSDNPGS-AFFZPHRCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 672.64, ALogP 5.73, HBA 7, HBD 1, PSA 91.29, QED 0.13
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)[C@@]34OC(Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(CNC(=O)Cc1ccc(NS(C)(=O)=O)cc1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: VYADWRNTLWPSQB-ARGYEFFCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX form rat TRPV1 receptor expressed in CHO/VR1 cell system
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 674.82, ALogP 3.98, HBA 8, HBD 3, PSA 140.26, QED 0.34
Compound (SMILES): C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1
InChIKey: WLLKPDBSPXZCTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.55, ALogP 3.15, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): CCN(CC)CCCNC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: XBUGBTZCVMDYNI-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 525.45, ALogP 4.05, HBA 7, HBD 2, PSA 100.11, QED 0.27
Compound (SMILES): O=C(/C=C/C(=O)NCCCN1CCOCC1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: JBULJGRFCMVTLA-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 539.43, ALogP 3.04, HBA 8, HBD 2, PSA 109.34, QED 0.3
Compound (SMILES): O=C(/C=C/C(=O)NCCCn1ccnc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: YEJVYZPFKBPIKG-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 520.39, ALogP 3.6, HBA 8, HBD 2, PSA 114.69, QED 0.24
Compound (SMILES): CC(C(=O)/C=C/C(=O)NCCCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: NYISQBMJXBCDEP-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 511.42, ALogP 3.83, HBA 7, HBD 2, PSA 100.11, QED 0.32
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: BCYAVSRUQADSRS-UHFFFAOYSA-J
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.28, ALogP 3.36, HBA 2, HBD 4, PSA 115.06, QED 0.56
Compound (SMILES): CP(=O)([O-])C(CCCc1ccc(-c2ccccc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+]
InChIKey: BTNJSWHNHAIOBB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 368.31, ALogP 4.08, HBA 2, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)([O-])[O-].[K+].[K+].[K+].[K+]
InChIKey: VMSILBALFMKMLR-UHFFFAOYSA-J
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.27, ALogP 4.38, HBA 2, HBD 4, PSA 115.06, QED 0.48
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: ZPHMRIWLWFAYMB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.35, ALogP 3.33, HBA 4, HBD 3, PSA 121.13, QED 0.46
Compound (SMILES): CCc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
InChIKey: CALBKFKSTKEPRG-WFLVAEQVSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.46, ALogP -0.81, HBA 11, HBD 4, PSA 157.8, QED 0.31
Compound (SMILES): CN(CCCCON)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O
InChIKey: PGYGVFGSJNUJNQ-DNBRLMRSSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 367.41, ALogP -1.37, HBA 11, HBD 4, PSA 157.8, QED 0.32
Compound (SMILES): CN(CCON)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PPIPUCUVJJZYEK-QYVSTXNMSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 339.36, ALogP -2.15, HBA 11, HBD 4, PSA 157.8, QED 0.43
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCC(N)=O)[C@@H](O)[C@H]1O
InChIKey: MAQWABZHWBDHHD-PMXXHBEXSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.39, ALogP -1.86, HBA 10, HBD 4, PSA 165.64, QED 0.46
Compound (SMILES): CCc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCC(N)=O)[C@@H](O)[C@H]1O
InChIKey: NTBDLQCRYPUFDC-KWDXPJCYSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.42, ALogP -1.6, HBA 10, HBD 4, PSA 165.64, QED 0.44
Compound (SMILES): Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O
InChIKey: QHDIXGPUTSAIJX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.6, ALogP 0.13, HBA 10, HBD 3, PSA 172.39, QED 0.3
Compound (SMILES): COc1cc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIKey: KPIGZSSKXOZWTD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 548.04, ALogP 5.85, HBA 7, HBD 2, PSA 90.94, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIKey: VVUBACWATYILLD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 519, ALogP 5.24, HBA 7, HBD 2, PSA 94.6, QED 0.26
Compound (SMILES): NCC1(c2ccccc2)CCN([C@@H]2Cc3c(I)cccc3C[C@H]2O)CC1
InChIKey: KGIAXLXHOYZACK-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.38, ALogP 3.11, HBA 3, HBD 2, PSA 49.49, QED 0.69
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)Nc2ccccc2)cc1
InChIKey: RMDSLLJKAVJUJW-UDWIEESQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 349.39, ALogP 3.43, HBA 5, HBD 3, PSA 91.4, QED 0.47
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)N(C)c2ccccc2)cc1
InChIKey: FMLPPXXQMXJONO-FYJGNVAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.42, ALogP 3.45, HBA 5, HBD 2, PSA 82.61, QED 0.52
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)N(C)Cc2ccccc2)cc1
InChIKey: XVWYJGPNTXPNDJ-LPYMAVHISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.45, ALogP 3.44, HBA 5, HBD 2, PSA 82.61, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2cccnc2)cc1
InChIKey: WRZSIOZIRUBDPY-YDZHTSKRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 378.44, ALogP 2.54, HBA 6, HBD 3, PSA 104.29, QED 0.41
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2c[nH]cn2)cc1
InChIKey: STCQVEWHVZVJQS-LSFURLLWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A T288D mutant expressed in Escherichia coli BL21 DE3
Measurement: IC50 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 367.41, ALogP 1.87, HBA 6, HBD 4, PSA 120.08, QED 0.36
Compound (SMILES): COc1ccc(C2=NN(c3nc4ccccc4c(=O)n3C)C(c3ccco3)C2)cc1
InChIKey: RDFLQJHKCILDSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.44, ALogP 3.89, HBA 7, HBD 0, PSA 72.86, QED 0.52
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccccc2)nc2ccccc2c1=O
InChIKey: HXXOPBABZWRPHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 4.29, HBA 5, HBD 0, PSA 50.49, QED 0.53
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: NXQSUKTZOSVMPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.9, ALogP 4.94, HBA 5, HBD 0, PSA 50.49, QED 0.48
Compound (SMILES): Cn1c(N2N=C(c3ccccc3)CC2c2cccc(Cl)c2)nc2ccccc2c1=O
InChIKey: KUKFIJAZIBHMHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate after 60 mins by Lineweaver-Burke plot
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.9, ALogP 4.94, HBA 5, HBD 0, PSA 50.49, QED 0.48
Compound (SMILES): CC1CCN(N(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)N2CCC(C)CC2)CC1
InChIKey: NRHCLLDEPJFJNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.64, ALogP 2.65, HBA 6, HBD 2, PSA 98.98, QED 0.63
Compound (SMILES): CC1(C)Oc2ccc(Cl)cc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIKey: YUWHIPMHJROMKH-MSOLQXFVSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.84, ALogP 4.32, HBA 4, HBD 1, PSA 47.28, QED 0.74
Compound (SMILES): CC1(C)Oc2ccncc2[C@@H](n2ccnc2-c2ccccc2)[C@@H]1O
InChIKey: IGAICZSUCVETOD-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.38, ALogP 3.07, HBA 5, HBD 1, PSA 60.17, QED 0.79
Compound (SMILES): CC1(C)Oc2ccncc2[C@@H](n2ccnc2-c2ccc(Cl)cc2)[C@@H]1O
InChIKey: KEBNCYBRJLVJSM-SJORKVTESA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.83, ALogP 3.72, HBA 5, HBD 1, PSA 60.17, QED 0.76
Compound (SMILES): CC1(C)Oc2ccncc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O
InChIKey: IXZUJHOFVXCRRK-MSOLQXFVSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 355.83, ALogP 3.72, HBA 5, HBD 1, PSA 60.17, QED 0.76
Compound (SMILES): CC1(C)Oc2ccncc2[C@@H](n2cncc2-c2ccc(Cl)cc2)[C@@H]1O
InChIKey: GHWMDGOTRVWMKW-MSOLQXFVSA-N
Target: ATP-binding cassette sub-family C member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: O60706
Assay: Channel opening activity at SUR2B/Kir6.2 potassium ATP channel in human TE671 cells assessed as isometric force by FLIPR
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 355.83, ALogP 3.72, HBA 5, HBD 1, PSA 60.17, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(/C=C2\Oc3ccccc3NC2=O)s1)Nc1ccc(N2CCOCC2)cc1
InChIKey: CDXAYERLWSEGDH-IQKMHMRTSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL expressed in baculovirus system by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.55, ALogP 4.61, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1
InChIKey: FOGRQMPFHUHIGU-PXBUCIJWSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric method
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.18, ALogP -2.73, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): CCOC(=O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1
InChIKey: JCIDLMJUELAXRU-NMFUWQPSSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A by spectrophotometric method
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 383.4, ALogP -1.57, HBA 9, HBD 3, PSA 134.09, QED 0.52
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SPEQBPSZWOMRLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.97, ALogP 3.96, HBA 7, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c1
InChIKey: PEBATQNNPRRNAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 554.69, ALogP 4, HBA 9, HBD 2, PSA 127.35, QED 0.24
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: FUAWEXVTNBAJGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 573.09, ALogP 5.54, HBA 8, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): O=S(=O)(CO)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: KINMZXDLSABTCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.25, ALogP 2.22, HBA 7, HBD 3, PSA 117.1, QED 0.59
Compound (SMILES): COC[C@H]1Oc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2O[C@@H]1COC
InChIKey: OGSIXNADGNBMNO-RTBURBONSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 10.08 nM (pChEMBL 8)
Descriptors: MW 401.85, ALogP 3.83, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COC[C@H]1Oc2cc3ncnc(Nc4cccc(I)c4)c3cc2O[C@@H]1COC
InChIKey: TVSKFMAUUMEPPY-RTBURBONSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 493.3, ALogP 3.78, HBA 7, HBD 1, PSA 74.73, QED 0.52
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: QFFWIBZOHMJVKM-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 454.36, ALogP 4.21, HBA 4, HBD 3, PSA 121.13, QED 0.4
Compound (SMILES): O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: LBNUOQAEVSXSSE-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 370.36, ALogP 3.07, HBA 3, HBD 3, PSA 111.9, QED 0.51
Compound (SMILES): CN(CCC(N)=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O
InChIKey: DYJDJMXFIWROBW-HOLUKZPASA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 351.37, ALogP -2.17, HBA 10, HBD 4, PSA 165.64, QED 0.45
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCC(=O)NN)[C@@H](O)[C@H]1O
InChIKey: PIZSLPWVQBEBHE-PMXXHBEXSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.41, ALogP -2.35, HBA 11, HBD 5, PSA 177.67, QED 0.21
Compound (SMILES): CN(CCC(=O)NN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WKMJVKMHOKHLRE-FRJWGUMJSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.38, ALogP -2.66, HBA 11, HBD 5, PSA 177.67, QED 0.21
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CC(=O)NN)[C@@H](O)[C@H]1O
InChIKey: UOTYBAWAEFLDES-FRJWGUMJSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.38, ALogP -2.74, HBA 11, HBD 5, PSA 177.67, QED 0.21
Compound (SMILES): NC(=O)CC1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21
InChIKey: ITADELAVAWJACR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.51, ALogP 1.54, HBA 7, HBD 4, PSA 156.27, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)N2CCc3ccccc3C2)c(OC)n1
InChIKey: OZXGGGXGTIWICH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 525.57, ALogP 4.1, HBA 9, HBD 1, PSA 107.93, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIKey: ACUIVHWRXISZPQ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium-sensing receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 529.55, ALogP 3.71, HBA 10, HBD 2, PSA 125.95, QED 0.28
Compound (SMILES): O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: AZVJXFKMLABOQL-RBZQAINGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Displacement of [3H]vesamicol from human vesicular acetylcholine transporter expressed in rat PC12 cells by liquid scintillation spectrometry
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82