lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1ccc2c(O)c(C3=NS(=O)(=O)c4ccccc4N3)c(=O)n(CCC(C)C)c2c1
InChIKey: TYKZMYCXUMBYMW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.55, ALogP 3.49, HBA 8, HBD 2, PSA 127.06, QED 0.51
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(/C=C/C(N)=O)cc21
InChIKey: ABXJVEXEPSZGJE-CSKARUKUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 2.81, HBA 7, HBD 3, PSA 143.85, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)C1CC2(c3ccc(F)cc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: XVOFQVYYIGNDLB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 633.66, ALogP 4.9, HBA 7, HBD 3, PSA 105.76, QED 0.27
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1
InChIKey: OCWOUQYVSKKXRS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 4.37, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccc(F)c2n1CCC1CC1
InChIKey: WBPYEXYNBVYRRB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 427.46, ALogP 3.21, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: LADMWECVCSKFPZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 552.63, ALogP 4.26, HBA 10, HBD 2, PSA 110.73, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: WAUSETCVJRWNBY-WQRHYEAKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.99, ALogP 5.71, HBA 6, HBD 1, PSA 79.62, QED 0.33
Compound (SMILES): FC(F)(F)Oc1ccc(Cl)c(CNC2CCC3CCC2(c2ccccc2)N3)c1
InChIKey: QJLPTGTXRGEKCS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 410.87, ALogP 5.14, HBA 3, HBD 2, PSA 33.29, QED 0.72
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(N)c2ccccc21
InChIKey: OMFUHYZLCIOVTO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 3.19, HBA 6, HBD 2, PSA 106.55, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3[C@H]3NC(=O)OC23)=C1O
InChIKey: WUZNFQYNTAZGGF-LLGORMONSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 609.72, ALogP 5.7, HBA 7, HBD 4, PSA 129.48, QED 0.25
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3[C@H]3NC(=O)OC23)=C1O
InChIKey: JTNPYXDMXOBWOZ-PUYXUYSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 607.75, ALogP 5.73, HBA 6, HBD 4, PSA 120.25, QED 0.23
Compound (SMILES): CCOC(=O)CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: VJZNREQWVCIWEE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.49, ALogP 2.61, HBA 8, HBD 2, PSA 127.06, QED 0.55
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccc([N+](=O)[O-])c21
InChIKey: FIXMWGQKTQLMQR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.48, ALogP 3.22, HBA 8, HBD 2, PSA 143.9, QED 0.44
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4C(=O)CC3C1Cc1c[nH]nc12
InChIKey: HONHOVMTYLCVSZ-RYCRIANLSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17-beta HSD1 in T47D cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.38, ALogP 3.33, HBA 3, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCC(F)(F)F
InChIKey: IHCMVZSOULHEQG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.43, ALogP 3.61, HBA 6, HBD 2, PSA 100.76, QED 0.63
Compound (SMILES): CC(CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21)C(F)(F)F
InChIKey: RTNYNRSDWYMGBU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 465.45, ALogP 3.86, HBA 6, HBD 2, PSA 100.76, QED 0.61
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-QGZVFWFLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX from transfected HEK293 cells
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)C3CC3c3ccccc3)cc12
InChIKey: KJGBRJCGHINNNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 4.28, HBA 4, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc12
InChIKey: VWCZPRFDGWCUOO-FMIVXFBMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of human MCH1 receptor by SPA assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 422.96, ALogP 4.85, HBA 4, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCCCO
InChIKey: IMCYVQVRBHUDEI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.46, ALogP 2.04, HBA 7, HBD 3, PSA 120.99, QED 0.55
Compound (SMILES): CN(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: XUPRBBAYTOTFOY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 1.83, HBA 7, HBD 2, PSA 104, QED 0.68
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor transfected RH7777 cells
Measurement: EC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCC(C(=O)N2CCCCC2)CC1
InChIKey: RKINOMQLJHXZPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.56, ALogP 3.79, HBA 5, HBD 1, PSA 86.63, QED 0.64
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCN1CCCC1
InChIKey: AFNXUHILACJIBR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.51, ALogP 2.36, HBA 7, HBD 2, PSA 104, QED 0.65
Compound (SMILES): NCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: BUBYQVDNJFGCMA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 2.01, HBA 7, HBD 3, PSA 126.78, QED 0.55
Compound (SMILES): CCCCCCCCNC(=O)[C@@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: KRPGZUBOFAMQPA-DQSJHHFOSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Displacement of [3H]4-OHT from ERRgamma
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.58, ALogP 5.45, HBA 4, HBD 2, PSA 52.93, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N2C=C3C4CCCC(C(=O)N3CC2=O)N4C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: DUBOXPZAXSLXCM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 565.58, ALogP 2.39, HBA 9, HBD 0, PSA 124.15, QED 0.35
Compound (SMILES): COc1cc2c(c(OC)c1)C1C3CCCC(C(=O)N1CC2)N3C(=O)C(F)(F)c1cc(OC)c(OC)c(OC)c1
InChIKey: OTVHRIZLQYAOCD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12 rotamase activity
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 546.57, ALogP 3.71, HBA 7, HBD 0, PSA 86.77, QED 0.52
Compound (SMILES): NCCc1c[nH]c(C(=O)CC(c2ccccc2)c2ccccc2)n1
InChIKey: XMVGWUSUPONDIL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Agonist activity at histamine H1 receptor in guinea pig ileum
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 319.41, ALogP 3.32, HBA 3, HBD 2, PSA 71.77, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LEQZOSBLEOIRSQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)c3ccccc3)ccc21
InChIKey: NLKDDQGZSNCDMJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 4235 nM (pChEMBL 5.369999885559082)
Descriptors: MW 530.61, ALogP 4.57, HBA 7, HBD 3, PSA 129.86, QED 0.33
Compound (SMILES): N#C/C(Cl)=C\[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZAPJLOZDFXAJAJ-TWJBHPHUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against AdoHcy Hydrolase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 322.71, ALogP -0.33, HBA 9, HBD 3, PSA 143.1, QED 0.64
Compound (SMILES): CCOC(=O)COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: AWGDROPDRPARIL-BRJNICDMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 558.8, ALogP 6.23, HBA 6, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ALBGZISYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 4165 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CCOCCn1nnc2cc(C(=O)O)ccc21
InChIKey: WMEKSSRMRBKJPQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 235.24, ALogP 1.17, HBA 5, HBD 1, PSA 77.24, QED 0.79
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(F)cc21
InChIKey: UTZHGEBKNGMZMB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 429.47, ALogP 3.45, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CC(C)(C)n1nnc2cc(C(=O)O)ccc21
InChIKey: PIEIBXKCDFTGNA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 219.24, ALogP 1.88, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LKPHCDSDJRIFEE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ZIQYJYPFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCc1cc(-c2[nH]ncc2Oc2ccccc2)c(O)cc1O
InChIKey: CNJFYVMPHWHMIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.33, ALogP 3.84, HBA 4, HBD 3, PSA 78.37, QED 0.68
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2C[C@H](CC(N)=O)c3ccccc32)=C1O
InChIKey: ZGCNDYHTWLMLRH-YWXZACALSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against isolated wild-type HIV1 protease
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 607.8, ALogP 5.93, HBA 5, HBD 4, PSA 125.01, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCn3cccn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NPXAEEGZHNFRMR-LULZRBEKSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 552.8, ALogP 6.52, HBA 6, HBD 2, PSA 84.58, QED 0.33
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NCC(=O)O)ccc21
InChIKey: DPIWSNGQKVGNKB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 484.53, ALogP 2.81, HBA 8, HBD 4, PSA 150.09, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2C1CC1
InChIKey: UYVLESLXWSORKA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 203.2, ALogP 1.46, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2C1CCC1
InChIKey: AXVQLRLVZFXROW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 217.23, ALogP 1.85, HBA 4, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): O=C(O)c1ccc2c(c1)nnn2C1CCCC1
InChIKey: PFTXWYUOGYWVRS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 231.25, ALogP 2.24, HBA 4, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): C#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHNCTEJANSMRNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.21, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1
InChIKey: RTHKPHCVZVYDFN-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 293.29, ALogP 1.21, HBA 8, HBD 3, PSA 128.24, QED 0.48
Compound (SMILES): CC(C)CCn1c(=O)n(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21
InChIKey: WWMFILWMFSVIKO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 2.23, HBA 7, HBD 1, PSA 102.53, QED 0.71
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ncccc3c21
InChIKey: SDEXYLCQNBTWLI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding to human 5HT2A receptor expressed in CHO cells
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OTDUGESKRJHFHR-SUXCAEKLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 486.74, ALogP 6.29, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(NC(=O)C3CCCC3)ccc21
InChIKey: FZLSNFBOJSJTEK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 522.63, ALogP 4.44, HBA 7, HBD 3, PSA 129.86, QED 0.44
Compound (SMILES): COCC(C)n1nnc2cc(C(=O)O)ccc21
InChIKey: RDGABYSIDYWCQD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 235.24, ALogP 1.34, HBA 5, HBD 1, PSA 77.24, QED 0.86
Compound (SMILES): COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
InChIKey: SXHXFOOINNUEPW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase activity
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 569.73, ALogP 5.74, HBA 10, HBD 2, PSA 92.63, QED 0.16
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ZIQYJYPFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1oc2ccccc2c1C
InChIKey: HWCCEJOUUDVNOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.66, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): C=CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: SCAFTPGICAISGW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.44, ALogP 2.84, HBA 6, HBD 2, PSA 100.76, QED 0.66
Compound (SMILES): CC(Br)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: ACFIFIXHIUHOCT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.35, ALogP 3.44, HBA 6, HBD 2, PSA 100.76, QED 0.56
Compound (SMILES): O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCCCC1
InChIKey: CIGPMEJOJRXRPJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.52, ALogP 3.85, HBA 6, HBD 2, PSA 100.76, QED 0.65
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(C(=O)O)cc21
InChIKey: SVFGDOWJVNPRKW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.49, ALogP 3.01, HBA 7, HBD 3, PSA 138.06, QED 0.54
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3o2)c1
InChIKey: LWAJFMDKQSJQLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.81, ALogP 5.08, HBA 3, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): N#CCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: BWIZWJHGEIDQDD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.44, ALogP 2.57, HBA 7, HBD 2, PSA 124.55, QED 0.64
Compound (SMILES): N#CCCCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: TXCGPGVLFAHVSX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 422.47, ALogP 2.96, HBA 7, HBD 2, PSA 124.55, QED 0.61
Compound (SMILES): Cn1nnc2cc(C(=O)O)ccc21
InChIKey: SGHWYTLJLHVIBQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 177.16, ALogP 0.67, HBA 4, HBD 1, PSA 68.01, QED 0.69
Compound (SMILES): CCC(CC)n1nnc2cc(C(=O)O)ccc21
InChIKey: YXJZTYBMUBWFAW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 233.27, ALogP 2.49, HBA 4, HBD 1, PSA 68.01, QED 0.88
Compound (SMILES): CCCn1nnc2cc(C(=O)O)ccc21
InChIKey: JCDAFVMXCOGHRL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonistic activity at GPR109b by cAMP whole cell assay
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 205.22, ALogP 1.54, HBA 4, HBD 1, PSA 68.01, QED 0.82
Compound (SMILES): COCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: IIGWBXJSYAZDRJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.43, ALogP 1.91, HBA 7, HBD 2, PSA 109.99, QED 0.69
Compound (SMILES): CCOC(=O)n1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: GQWYHUWDBHSLEM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 = 2036 nM (pChEMBL 5.690000057220459)
Descriptors: MW 413.41, ALogP 2.27, HBA 8, HBD 2, PSA 127.06, QED 0.66
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)cc2ccccc21
InChIKey: CHLPRYKYKUMLAL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.61, HBA 5, HBD 1, PSA 80.53, QED 0.73
Compound (SMILES): CC(C)CCn1cc(C2=NS(=O)(=O)c3ccccc3N2)c(=O)c2ccccc21
InChIKey: SOCXWPWNDGMBSJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5B RNA polymerase by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.48, ALogP 3.61, HBA 5, HBD 1, PSA 80.53, QED 0.73
Compound (SMILES): OCC1CC2(c3ccccc3)NC1CCC2NCc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey: PLOFBQMQAHOQHM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 462.51, ALogP 4.24, HBA 5, HBD 3, PSA 62.75, QED 0.55
Compound (SMILES): CCN(CC)CCCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: HJJOOMQSDWBTPC-FRXNWTSSSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibitory activity against rabbit muscle GPa
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 599.94, ALogP 7.79, HBA 5, HBD 2, PSA 70, QED 0.17
Compound (SMILES): O=C(Nc1c(F)cc(-c2cccc(OC(F)(F)F)c2)cc1F)c1ccsc1C(=O)O
InChIKey: CGNHUSCKOHDSMR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against human DHODH
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.35, ALogP 5.54, HBA 4, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCc1cc(Nc2nc(O)c(Cc3ccccc3)c(O)n2)ccc1C
InChIKey: DSKNOGDCBNLDJT-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.41, ALogP 4.09, HBA 5, HBD 3, PSA 78.27, QED 0.65
Compound (SMILES): C=CCc1c(O)nc(Nc2ccc(C)c(CC)c2)nc1O
InChIKey: VYFNIFAONFAKQZ-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 285.35, ALogP 3.23, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PIOUTPFGYJJVOD-KSVNGYGVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 567.39, ALogP 0.82, HBA 10, HBD 3, PSA 128.87, QED 0.37
Compound (SMILES): O=C(O)CCCc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: SCJPABKKXVDIIS-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.39, ALogP 2.41, HBA 6, HBD 2, PSA 101.14, QED 0.77
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): Cc1ncc(C(CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1
InChIKey: ZEEBGVAVQWCFLT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.53, ALogP 3.56, HBA 8, HBD 2, PSA 114.03, QED 0.53
Compound (SMILES): CCOc1c(C(C)=O)c(OCCCCCCOc2c(C(C)=O)c(OCC)c3ccoc3c2OC)c(OC)c2occc12
InChIKey: NSGVYWGJBZPVKA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 582.65, ALogP 7.42, HBA 10, HBD 0, PSA 115.8, QED 0.09
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4Cl)CC3)c(=O)[nH]2)ccc1C
InChIKey: HVQYHBHHDFRZEM-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 665.17, ALogP 4.89, HBA 9, HBD 3, PSA 132.67, QED 0.19
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C
InChIKey: BSSRCWTVYSAQCP-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 662.74, ALogP 4.77, HBA 9, HBD 3, PSA 132.67, QED 0.2
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCN(CCCCn4c(=O)cc(Nc5ccccc5)[nH]c4=O)CC3)c(F)cc2c1=O
InChIKey: BYVGRESTQAOAGC-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Binding affinity to Bacillus subtilis DNA polymerase3C
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 588.64, ALogP 3.37, HBA 9, HBD 3, PSA 132.67, QED 0.24
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCO1
InChIKey: XLQNZECANOLGKM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.27, ALogP 2.14, HBA 3, HBD 2, PSA 71.19, QED 0.62
Compound (SMILES): O=C1NC(=O)c2c1ccc1[nH]c3ccccc3c21
InChIKey: AGFYXNWRDSDSRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 2.2, HBA 2, HBD 2, PSA 61.96, QED 0.59
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cc(F)cc4C#N)c3)cnc2n1
InChIKey: QXZGSQAJHBQSSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 409.37, ALogP 3.97, HBA 6, HBD 1, PSA 87.1, QED 0.55
Compound (SMILES): Clc1ccc(-n2cnnn2)cc1
InChIKey: FVXFXVKZUVWQGE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 180.6, ALogP 1.32, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(F)cc2)c2occc12
InChIKey: OVHDBMUAZYAHHQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.31, ALogP 4.07, HBA 5, HBD 1, PSA 68.9, QED 0.71
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(Cl)cc2)c2occc12
InChIKey: NEKDUYHENFSPJA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Effect on blockade of mouse Kv1.3 channel expressed in L929 cells
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIKey: UBSZHEXPLSECRR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 481.62, ALogP 4.89, HBA 7, HBD 2, PSA 93.57, QED 0.4
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)F
InChIKey: COKKMEAZDUJHGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR-141716 from human CB1 receptor transfected in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 421.23, ALogP 4.82, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): Nc1nc2nc(SCc3cccc(Oc4ccccc4)c3)nc(O)c2s1
InChIKey: WWCYRNGIGMOHBZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.47, ALogP 4.46, HBA 8, HBD 2, PSA 94.15, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CS2
InChIKey: URRFMRCFYIOQKV-UHFFFAOYSA-N
Target: DNA helicase IV (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P15038
Assay: Inhibition of ATPase activity of Helicase4 from Escherichia coli in presence of ATP (5x Km(ATP)) and dT25 (5x KDNA)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.34, ALogP 3.15, HBA 3, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CCCC(C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1
InChIKey: ULUHBYVKNOUSDX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 297.4, ALogP 4.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MEMCHWOZQTXCNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.26, ALogP 4.69, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: DZULEPZTNHLZTO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 286.2, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1
InChIKey: SFLIILJRMUOVNE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.35, ALogP 2.94, HBA 7, HBD 2, PSA 84.92, QED 0.57
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCCN(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: WEYRKSAFPKQVCJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.69, ALogP 5.13, HBA 6, HBD 1, PSA 103.7, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C1CCN(C(=O)c3cccc(Cc4nnc(O)c5ccccc45)c3)CC1)CC2
InChIKey: MVJIREYSPFNUQS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 566.66, ALogP 4.38, HBA 7, HBD 1, PSA 105.09, QED 0.37
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCC3
InChIKey: VQWFWGTVJCIEIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 3.05, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3oc4ccccc4c23)CCC1
InChIKey: JKUCXPDIZSGEPM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.28, ALogP 2.96, HBA 3, HBD 1, PSA 59.31, QED 0.64
Compound (SMILES): O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)CCC1
InChIKey: WFXKVOMVNTUJDD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human PARP1 expressed in PC12 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.35, ALogP 3.43, HBA 3, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIKey: LWCKRBHIZLBAFM-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 508.64, ALogP 5.1, HBA 8, HBD 2, PSA 96.81, QED 0.33
Compound (SMILES): O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCOCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIKey: FNKFUBZIIVXPMV-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 524.64, ALogP 4.34, HBA 9, HBD 2, PSA 106.04, QED 0.33
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(F)c2)c2ccc3c(c2)CN(C(=O)CC(=O)O)CC3)[C@@H](C)CN1Cc1ccccc1
InChIKey: WTGKYZYWRDFUSD-MODXFSQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.66, ALogP 4.87, HBA 4, HBD 1, PSA 64.09, QED 0.44
Compound (SMILES): O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCc2ccccc2C1
InChIKey: UGWDTCXOFKDISL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against PARP1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.46, ALogP 4.12, HBA 4, HBD 1, PSA 66.32, QED 0.57
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cn1
InChIKey: MSGZVCWOFQOMDA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 452.58, ALogP 4.28, HBA 7, HBD 2, PSA 97.23, QED 0.47
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCCNc3cc(N4CCOCC4)ccn3)n2)cn1
InChIKey: LBBYDFXRXWGQLT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta3 receptor by solid-phase receptor binding assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 511.65, ALogP 4.01, HBA 9, HBD 2, PSA 109.7, QED 0.33
Compound (SMILES): Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccccc2)cc1=O
InChIKey: ICMSKRHXJISXDV-OUKQBFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 316.36, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): COCn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccccc2)cc1=O
InChIKey: XLKYVXUSUJVBTF-OUKQBFOZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.39, ALogP 3.41, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4c(F)cc(F)cc4[nH]3)nc2c1
InChIKey: XPYXMPGQSDUBFA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 326.31, ALogP 2.59, HBA 3, HBD 4, PSA 107.23, QED 0.34
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(Cl)c2)n1
InChIKey: FFHVLUWEDZQYCP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 415.88, ALogP 5.13, HBA 5, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): C=CCc1c(O)nc(Nc2ccc3c(c2)CCC3)nc1Cl
InChIKey: UOHNQYCQYATDNL-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1P9
Assay: Inhibition of DNA polymerase3C from Staphylococcus aureus
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 301.78, ALogP 3.8, HBA 4, HBD 2, PSA 58.04, QED 0.67
Compound (SMILES): N=C(N)c1ccc2[nH]c(Cc3nc4c(Cl)cc(Cl)cc4[nH]3)nc2c1
InChIKey: SPMBNWBQBSODPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.22, ALogP 3.62, HBA 3, HBD 4, PSA 107.23, QED 0.33
Compound (SMILES): COc1cc(F)cc2[nH]c(Cc3nc4cc(C(=N)N)ccc4[nH]3)nc12
InChIKey: GJTQNDNNXOMAJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in presence of Zn2+
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.35, ALogP 2.46, HBA 4, HBD 4, PSA 116.46, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCn2ccnc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: RAXYWNMKUSYGMY-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of LF by FRET assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 396.47, ALogP 1.11, HBA 7, HBD 2, PSA 113.76, QED 0.48
Compound (SMILES): C[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: GRRGEIIPSQHREY-DGIFUFQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.63, ALogP 4.48, HBA 5, HBD 2, PSA 67.25, QED 0.51
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SSKBQNVCIHZKNS-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PIA from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 558.76, ALogP 1.4, HBA 9, HBD 3, PSA 125.63, QED 0.32
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc2ccccc2c1
InChIKey: OKEKRFLAQTYOCR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor by SPRA assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 457.53, ALogP 4.35, HBA 7, HBD 2, PSA 114.03, QED 0.38
Compound (SMILES): C/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-QYLAZLGHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71