lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H](O)Cc1ccccc1
InChIKey: UKYQQDBFPUUGLN-HSZRJFAPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.54, ALogP 3.08, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(C(C)=O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UQXPXNBUKWHERA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.54, ALogP 2.57, HBA 10, HBD 1, PSA 133.87, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)c1
InChIKey: JCXBQIPCLFPVEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 448.48, ALogP 1.94, HBA 7, HBD 2, PSA 107.35, QED 0.45
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: OCWSAIKHMSCRFH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 509.01, ALogP 4.33, HBA 6, HBD 2, PSA 98.12, QED 0.33
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: STQGQHZAVUOBTE-VGBVRHCVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Clostridium histolyticum Collagenase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 527.53, ALogP 1.03, HBA 11, HBD 5, PSA 185.84, QED 0.31
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4nc5ccccc5[nH]4)cc3)cc2n(C)c1=O
InChIKey: RHXRPAQOUNYAHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.45, ALogP 2.13, HBA 7, HBD 3, PSA 126.8, QED 0.38
Compound (SMILES): CN1CCN(CCCc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: UJNGZMPNPWMTDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.56, ALogP 3.62, HBA 7, HBD 2, PSA 87.16, QED 0.54
Compound (SMILES): CCc1cn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)[nH]c1=O
InChIKey: XBPMJUGEGKXVII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 482.55, ALogP 2.81, HBA 7, HBD 1, PSA 87.12, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cc(F)c(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: IVJLEPPEOLFVAV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.49, ALogP 2.38, HBA 7, HBD 1, PSA 87.12, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc(O)c(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2)cn1
InChIKey: LSBZCOGIERJUBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 90.82, QED 0.62
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(OC)nc4)cc3)cc2n(C)c1=O
InChIKey: ZJIWYSVNLCZXDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 463.49, ALogP 2.53, HBA 8, HBD 2, PSA 120.24, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cn(C)c3=O)cc2)CC1
InChIKey: PPPDWCALQMZQPR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.53, ALogP 2.78, HBA 7, HBD 1, PSA 76.04, QED 0.63
Compound (SMILES): O=C(CCCc1ccccc1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: SLJZYRVGYQVITF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 390.57, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)c4ccc(C(=O)OCC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: BWSHNHONBPSTAX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.56, ALogP 2.55, HBA 11, HBD 1, PSA 143.1, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)Nc1ncccc1OCc1ccccc1
InChIKey: DNVYMRXHCXKCPN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.37, ALogP 4, HBA 4, HBD 3, PSA 100.55, QED 0.61
Compound (SMILES): NC(=O)c1ccc(NC(=O)Nc2ncccc2OCc2ccccc2)cc1
InChIKey: TWCYUPDQSZQMLM-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.39, ALogP 3.4, HBA 4, HBD 3, PSA 106.34, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: XICAUTQYHONJLM-HVHRWFTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 788.94, ALogP 1.98, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: SUTHRDXPYLQKLS-YXAXHVAJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 788.99, ALogP 2.84, HBA 9, HBD 4, PSA 175.48, QED 0.22
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccccc2)C(=O)N1c1ccccc1
InChIKey: YEGAYNNVHYHYEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 6296 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.37, ALogP 4.4, HBA 2, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)N(c2ccccc2)C(=O)N1c1ccccc1
InChIKey: RPBVVKHIJDHJOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 6661 nM (pChEMBL 5.179999828338623)
Descriptors: MW 362.82, ALogP 5.05, HBA 2, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): CC(C)CCCOc1cccnc1NC(=O)Nc1ccccc1
InChIKey: BJPCJZRYPWHPQQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 313.4, ALogP 4.54, HBA 3, HBD 2, PSA 63.25, QED 0.74
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)N(c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1
InChIKey: QGYPCSASJKJMAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 3312 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.71, ALogP 6.36, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): O=C1C(c2ccc(Br)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: WIFMWPHYILJXFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 476.16, ALogP 6.47, HBA 2, HBD 0, PSA 40.62, QED 0.41
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)c1ccccc1-c1ccccc1
InChIKey: MYGHRPCNCRNXCV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.59, ALogP 5.45, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: YYTKBOHDXKOQOC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.52, ALogP 3.72, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: BZVYQWLRCHLAGK-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.41, ALogP 2.8, HBA 4, HBD 3, PSA 112.93, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccc(Br)cc4)c3)cc2n(C)c1=O
InChIKey: HFTMWCCNCRFCQF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 483.32, ALogP 3.01, HBA 6, HBD 2, PSA 98.12, QED 0.46
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)c(Cl)c2n(CCC)c1=O
InChIKey: STQDLIIMMNSUOO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.87, ALogP 3.1, HBA 6, HBD 2, PSA 106.32, QED 0.58
Compound (SMILES): COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21
InChIKey: SVGAUYCXJABJTB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 387.39, ALogP 1.2, HBA 7, HBD 2, PSA 115.55, QED 0.56
Compound (SMILES): O=C(CCc1ccccc1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: WDGCODWBOPQQKR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.54, ALogP 4.11, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCN1CCC2(CCc3ccccc32)CC1
InChIKey: QITHKMFBAHBZTH-VAWYXSNFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 374.53, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1ncccc1OCc1ccccc1
InChIKey: MZKIIUFSGBRKMD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 391.43, ALogP 4.48, HBA 5, HBD 2, PSA 89.55, QED 0.58
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccco4)cc3)cc2n(C)c1=O
InChIKey: PCVZFCWEKBFCAJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 408.41, ALogP 1.52, HBA 7, HBD 2, PSA 111.26, QED 0.5
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: JFFSTSCXZIGPDM-XBECUJOASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 791.03, ALogP 3.17, HBA 9, HBD 4, PSA 166.25, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2ncccc2OCc2ccccc2)cc1
InChIKey: DUPYXLAIMCPQTQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.42, ALogP 4.26, HBA 4, HBD 3, PSA 92.35, QED 0.6
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)O
InChIKey: ZYNXTSGMBMELSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.34, ALogP 0.7, HBA 7, HBD 2, PSA 115.55, QED 0.69
Compound (SMILES): CCOC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: URLGGUHGSLQDEV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.37, ALogP 1.17, HBA 7, HBD 1, PSA 95.32, QED 0.69
Compound (SMILES): CC(NC(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)c1ccccc1
InChIKey: SGLDYCXUSGHLPC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 432.48, ALogP 2.49, HBA 6, HBD 2, PSA 98.12, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: BXVGJROAEXMGOL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.51, ALogP 2.66, HBA 6, HBD 1, PSA 89.33, QED 0.47
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)O
InChIKey: RHMKKGGJMOZLFP-CLBFAXSBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 656.78, ALogP 1.9, HBA 8, HBD 4, PSA 180.44, QED 0.29
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)CC)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: WLORIZRWVLDMDY-BTHADGLKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 790.96, ALogP 2.22, HBA 9, HBD 4, PSA 192.55, QED 0.22
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)OCc1ccccc1
InChIKey: CBATWNWELXWLJU-JOQKKFQASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 746.9, ALogP 3.56, HBA 9, HBD 3, PSA 169.44, QED 0.23
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)NCc1ccccc1
InChIKey: CNEAWBWFDBHWQR-JOQKKFQASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 745.92, ALogP 3.13, HBA 8, HBD 4, PSA 172.24, QED 0.25
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: AXWMDGHQDHNMNA-BBPMZOQFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 846.03, ALogP 4.01, HBA 10, HBD 4, PSA 198.54, QED 0.18
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](c1ccccc1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: KMSQBSNTZXIOAQ-UYEJHXQVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 810.95, ALogP 2.55, HBA 9, HBD 4, PSA 192.55, QED 0.2
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: FCHFJDXLCKNCCS-IOUGBZEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 621.87, ALogP 4.9, HBA 5, HBD 4, PSA 133.63, QED 0.19
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncccc1OCc1ccccc1
InChIKey: ZGRJWEGBJGKHAP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.36, ALogP 5.32, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)c4ccc(I)cc4)cn3)[nH]c2n(CCC)c1=O
InChIKey: CCIQUWLWXAHDLL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.39, ALogP 3.63, HBA 8, HBD 1, PSA 111.87, QED 0.24
Compound (SMILES): O=C1C(c2ccc(Br)cc2)N(c2ccccc2)C(=S)N1c1ccccc1
InChIKey: IWLRCWFHYARFJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 6309 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.33, ALogP 5.33, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)c4c(NC(=O)O)n(C)c(=O)n(C)c4=O)cc3)cc2n(CCC)c1=O
InChIKey: APNRVHUJZHKTDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.57, ALogP 1.73, HBA 11, HBD 3, PSA 179.42, QED 0.24
Compound (SMILES): O=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1
InChIKey: WQBUINHMZYLQHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 596.23, ALogP 5.78, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): Cc1ccc(N2C(=O)C(c3ccccc3)N(c3ccc(C)cc3)C2=S)cc1
InChIKey: GLKVKZHCCAPKIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 4968 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.49, ALogP 5.18, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIKey: PZHFCAIXAVDQAK-STQWGSIPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 560.71, ALogP 5.42, HBA 4, HBD 3, PSA 104.53, QED 0.24
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=S)N1c1ccc(Cl)cc1
InChIKey: AECDUWIGGSTJHF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 2163 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.33, ALogP 5.87, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCC(=O)Nc4ccccc4)c3)cc2n(C)c1=O
InChIKey: GNYYZGRRHHJSGU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.43, ALogP 2.25, HBA 6, HBD 2, PSA 98.12, QED 0.53
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: FCHFJDXLCKNCCS-XFDURZHPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 621.87, ALogP 4.9, HBA 5, HBD 4, PSA 133.63, QED 0.19
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: WAPHEFLBNZZWES-QJUVDKAYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 748.92, ALogP 1.92, HBA 9, HBD 4, PSA 175.48, QED 0.24
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](CN(C)C)c1ccccc1
InChIKey: FWXBYELHCSKTKY-BHQCLRLUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 760.93, ALogP 2.06, HBA 9, HBD 4, PSA 175.48, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIKey: AJCHMQHPRWWZRF-AIGMYPEUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 527.68, ALogP 5.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)Nc1ccccc1
InChIKey: ZYSZYFXFIMNBOF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 484.56, ALogP 4, HBA 6, HBD 2, PSA 98.12, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OLQJOCFRZLUUEL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.48, ALogP 3.19, HBA 7, HBD 2, PSA 87.16, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)C(c3ccccc3)N(c3ccc(OC)cc3)C2=S)cc1
InChIKey: ULBNKAPBHVGTIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 7033 nM (pChEMBL 5.150000095367432)
Descriptors: MW 404.49, ALogP 4.58, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(-c5ccccc5)cc4)cc3)cc2n(C)c1=O
InChIKey: FTVRDQDWDBZPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist potency against adenosine A2A receptor of Sprague-Dawley rat aortic smooth muscle
Measurement: Kd = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.58, ALogP 4.79, HBA 6, HBD 2, PSA 98.12, QED 0.31
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3O)cc2)CC1
InChIKey: OIGYTQZVSAHUAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory activity against ALK
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.16, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: HNVPKMQKKJUCMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.5, ALogP 2.25, HBA 7, HBD 1, PSA 87.12, QED 0.67
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ncccc1OCc1ccccc1
InChIKey: HOQLQTPBSOVRJL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 353.81, ALogP 4.96, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(C4CCCCC4)nc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: DISXAFLQNJTZHA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 520.64, ALogP 5, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): O=C(NCCCN1CCC2(CCc3ccccc32)CC1)C1CC1c1ccccc1
InChIKey: KEBJTPRYSCTYBB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.56, ALogP 4.28, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIKey: UGGPYOCOTMIGDI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.37, ALogP 4.18, HBA 4, HBD 2, PSA 87.04, QED 0.73
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ncccc1OCc1ccccc1
InChIKey: OONPNCJWYSAVGC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 364.36, ALogP 4.21, HBA 5, HBD 2, PSA 106.39, QED 0.5
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIKey: VMVZSPLWCGEHMQ-AIGMYPEUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 526.7, ALogP 5.22, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCCOC)c1=O
InChIKey: JBGOGLZYEKBTKL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 401.42, ALogP 1.68, HBA 7, HBD 2, PSA 115.55, QED 0.53
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Cl)c(Cl)c2)C(=S)N1c1ccc(Cl)c(Cl)c1
InChIKey: URVBWPFMFFHCMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.22, ALogP 7.18, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1
InChIKey: WRBBLEPHMMMJSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.23, ALogP 6.09, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncccc1OCc1ccccc1
InChIKey: DWYHFAYKROMOTJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.36, ALogP 5.32, HBA 3, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIKey: WPGDHSTZOBGPJX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 452.9, ALogP 2.58, HBA 6, HBD 2, PSA 98.12, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(F)cc4)cc3)cc2n(C)c1=O
InChIKey: YFBNYRAFLFBXLP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.44, ALogP 2.07, HBA 6, HBD 2, PSA 98.12, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)c4ccc(I)cc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RAKPTCORSHLZMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to recombinant human adenosine A2A receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 572.4, ALogP 4.24, HBA 7, HBD 1, PSA 98.98, QED 0.24
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)c(Br)c2n(CCC)c1=O
InChIKey: BEENGFUSXOBQDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.32, ALogP 3.2, HBA 6, HBD 2, PSA 106.32, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3)cc2n(C)c1=O
InChIKey: NFOVCXLUZTXJAO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 480.95, ALogP 3.45, HBA 6, HBD 2, PSA 98.12, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O
InChIKey: QINAZTQESHGPEW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 329.31, ALogP 0.7, HBA 6, HBD 2, PSA 106.32, QED 0.73
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1ccccc1
InChIKey: LVGIASYHZSVGII-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.36, ALogP 4.21, HBA 5, HBD 2, PSA 106.39, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ncccc2OCc2ccccc2)cc1
InChIKey: JUEZIXBGVAKTAS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.43, ALogP 4.48, HBA 5, HBD 2, PSA 89.55, QED 0.58
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(C#N)cc1
InChIKey: CZSIWCHSTUKTMN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 459.46, ALogP 2.13, HBA 8, HBD 2, PSA 131.14, QED 0.45
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: CUKPDQSSXDAABM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 431.71, ALogP 6.36, HBA 2, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): COc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1
InChIKey: AMDJNXUPCNARMO-XJKSGUPXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.44, ALogP 3.23, HBA 4, HBD 1, PSA 62.12, QED 0.65
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cccc(N)c1
InChIKey: XGVPHSZQGMEESH-SWLSCSKDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.43, ALogP 2.81, HBA 4, HBD 2, PSA 78.91, QED 0.5
Compound (SMILES): NC(=O)c1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIKey: RLBJUMUHKDTSCO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 362.39, ALogP 3.4, HBA 4, HBD 3, PSA 106.34, QED 0.62
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: MKSGIYQLOOWXQY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.39, ALogP 4.15, HBA 6, HBD 1, PSA 98.86, QED 0.46
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: HACGUAAOEBCYIH-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 3.09, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(-c2cncc(C#Cc3csc(C)n3)c2)cc1
InChIKey: HRXXCCBTQISFLQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 306.39, ALogP 3.92, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2cncc(C#CCO)c2)cs1
InChIKey: BJHXXZFLVMWWEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 254.31, ALogP 1.59, HBA 4, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): C#Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: YOWSKYGQAZYPKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 224.29, ALogP 2.23, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1
InChIKey: SCAMZZLGFBVBKM-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.51, ALogP 3.09, HBA 5, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cccnc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: NDOUOJYZWZVNBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human cloned dopamine D3 receptor
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.5, ALogP 2.95, HBA 7, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccncc4)cc3)cc2n(CCC)c1=O
InChIKey: LEZSDKDMYVEWBA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.55, ALogP 3.07, HBA 7, HBD 2, PSA 111.01, QED 0.37
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)n4ccc(N)n4)cc3)cc2n(CCC)c1=O
InChIKey: OBRLHFBUUWTVMS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.5, ALogP 2.48, HBA 9, HBD 2, PSA 129.93, QED 0.42
Compound (SMILES): C=Cc1cncc(C#Cc2csc(C)n2)c1
InChIKey: BZJCMXLEGBDDGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 226.3, ALogP 2.89, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): COc1ccc(C#Cc2csc(C)n2)cn1
InChIKey: SYYCVTWAHZNFIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 230.29, ALogP 2.25, HBA 4, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): Cc1nc(C#Cc2ccc(F)nc2)cs1
InChIKey: STKPMHFXZTXLIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity in agonist-induced phosphoinositide hydrolysis in CHO cells expressing mGluR5a
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 218.26, ALogP 2.39, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccccc2)CCCCC1
InChIKey: CSOZFSBRJJRGIA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against human Cathepsin K
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 285.35, ALogP 1.76, HBA 3, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): NC(=O)Nc1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1
InChIKey: BBHQUPQETIOAOA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 377.4, ALogP 3.8, HBA 4, HBD 4, PSA 118.37, QED 0.52
Compound (SMILES): COc1ccc2cc(C(O)(c3ccc(F)cc3)c3cccnc3)oc2c1
InChIKey: HBDRSBZVRRBXMY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.36, ALogP 4.26, HBA 4, HBD 1, PSA 55.49, QED 0.6
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Cl)cc1Cl
InChIKey: KTWYABDQOZDRFD-WCQYABFASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.31, ALogP 4.53, HBA 3, HBD 1, PSA 52.89, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
InChIKey: MJJWOSCRHBZMCX-YFHOEESVSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.39, ALogP 1.83, HBA 5, HBD 1, PSA 49.57, QED 0.39
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: WRQYXTIQBPXCMO-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.51, ALogP 2.79, HBA 6, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ncccc1OCc1ccccc1
InChIKey: HHOGKGWCNFVSCW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.81, ALogP 4.96, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIKey: NPQDEJXAMYXBRX-MIIJRMAJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against HCV NS3 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 776.93, ALogP 1.83, HBA 9, HBD 4, PSA 192.55, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: CFGDZHHUKZKWPM-FXLHSRMHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 655.88, ALogP 5.1, HBA 5, HBD 4, PSA 133.63, QED 0.15
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: VTXGCIDTGZPAHD-DHUJRADRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]D-Tyr-Gly-[(Nle28,31)CCK-26-33] from rat CCK receptor expressed in CHO cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 667.72, ALogP 5.79, HBA 6, HBD 2, PSA 128.36, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)c1
InChIKey: LUQWTUMHHVQVET-IOUGBZEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Hi5 cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 622.85, ALogP 4.94, HBA 5, HBD 4, PSA 127.84, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1
InChIKey: KZQWOEXRMPURDP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 569.74, ALogP 9.38, HBA 5, HBD 1, PSA 89.63, QED 0.09
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1CCc1ccccc1
InChIKey: NEQNKMDHTPEMAK-JKSUJKDBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 270.38, ALogP 3.07, HBA 2, HBD 1, PSA 52.89, QED 0.84
Compound (SMILES): O=C1/C(=C/c2ccc(F)c(F)c2F)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: JAVWTLRJAKGQNZ-WQLSENKSSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.45, ALogP 3.2, HBA 5, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): O=C1/C(=C/c2cc(F)c(F)c(F)c2)SC(=S)N1NS(=O)(=O)c1ccccc1
InChIKey: RTJZGZDMOCVJOP-JYRVWZFOSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.45, ALogP 3.2, HBA 5, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ncccc2OCc2ccccc2)cc1
InChIKey: YBZHDQYLQLICSJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 398.44, ALogP 2.95, HBA 5, HBD 3, PSA 123.41, QED 0.59
Compound (SMILES): O=C1C(c2ccc(Br)cc2)N(c2ccccc2)C(=O)N1c1ccccc1
InChIKey: SINARDTVFAFNRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 4027 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.27, ALogP 5.16, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCC)c1=O
InChIKey: WSNQHSNCMSARBG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.42, ALogP 2.44, HBA 6, HBD 2, PSA 106.32, QED 0.62
Compound (SMILES): COc1ccc(C(c2cc3ccc(OC)cc3o2)n2ccnc2)cc1
InChIKey: PKSNASDRHDFKQO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Displacement of [1,2,6,7-3H]-androstenedione from human placental CYP19
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.38, ALogP 4.28, HBA 5, HBD 0, PSA 49.42, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)Nc2ncccc2OCc2ccccc2)cc1
InChIKey: BYVFQVHOGRSALB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 412.47, ALogP 3.21, HBA 5, HBD 3, PSA 109.42, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ncccc1OCc1ccccc1
InChIKey: BJGCOTAIBUUGAQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of isomerase activity of Cyclophilin A
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.34, ALogP 4.58, HBA 3, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O
InChIKey: XWQUKWVNGUKKSR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.37, ALogP 1.57, HBA 6, HBD 2, PSA 106.32, QED 0.7
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)O)cc3)cc2n(CCC)c1=O
InChIKey: PMNVTYJKRYGRPH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to recombinant human adenosine A2B receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.45, ALogP 2.83, HBA 6, HBD 2, PSA 106.32, QED 0.61
Compound (SMILES): CSc1ccc(-c2ccccc2C2CCC(F)CC2C(=O)NCC#N)cc1
InChIKey: SVGXUGNWPUHTTJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit Cathepsin K
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 382.5, ALogP 4.94, HBA 3, HBD 1, PSA 52.89, QED 0.59
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(-c4ccc(O[C@@H](Cc5ccccc5)C(=O)O)cc4)nocc2-3)cc1
InChIKey: SNTKKGBIEMAJJG-MHZLTWQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against recombinant human PTP1B
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 493.52, ALogP 5.76, HBA 6, HBD 1, PSA 98.86, QED 0.26
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)c1
InChIKey: XSUKZFUCDAUDNK-PTNGSMBKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV delta 21 NS5b RNA polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.51, ALogP 2.79, HBA 6, HBD 1, PSA 75.71, QED 0.61