lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: BHCNBOYQRZMOET-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: CUJGZEKYYIPSMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.45, ALogP 3.58, HBA 7, HBD 2, PSA 110.22, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccccc3)c3cccc(F)c3)CC2)cc1
InChIKey: AVKQBZLJVGNTGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 496.65, ALogP 4.06, HBA 5, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CN2CCCC2CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: VKWCZJCWDJCUQJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 490.67, ALogP 4.09, HBA 5, HBD 3, PSA 73.47, QED 0.3
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCCC1)OCO3
InChIKey: KWAYUHRDXOXKNH-SANMLTNESA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.49, ALogP 3.47, HBA 8, HBD 1, PSA 99.88, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1
InChIKey: VKMOVDDAADZPPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.51, ALogP 4.96, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: DHNZFOBWEJSKSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 1823 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.44, ALogP 4.48, HBA 5, HBD 2, PSA 93.06, QED 0.44
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RHQYLWQWBWRVQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.95, ALogP 3.49, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: WKRINZBUJBYXQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 339.38, ALogP 1.06, HBA 8, HBD 2, PSA 129.32, QED 0.77
Compound (SMILES): Cc1nc(COc2ccc(C(=O)Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)cc2)cs1
InChIKey: YPRJRFRMPMLFEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 542.66, ALogP 5.68, HBA 7, HBD 2, PSA 92.79, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(NC(=O)c4cccc(N(C)C)c4)c3)c2cc1OC
InChIKey: AEFNXPBFFTWXPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 477.95, ALogP 5.36, HBA 7, HBD 2, PSA 88.61, QED 0.37
Compound (SMILES): C1=C(c2csc3ccccc23)CC2CCC1N2CCOc1cccc2[nH]ccc12
InChIKey: OJXKZZVZQUPMPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.55, ALogP 6.08, HBA 3, HBD 1, PSA 28.26, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2Cl)cc1OC
InChIKey: TZCUPVNLMLAFNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.93, ALogP 4.93, HBA 5, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccncc2)cc1
InChIKey: BEMJJGAZORXVEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.6, ALogP 5.45, HBA 6, HBD 2, PSA 92.79, QED 0.31
Compound (SMILES): CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: OUZCKOBLSZETAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.4, ALogP 0.93, HBA 8, HBD 2, PSA 129.32, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: NXMZBNYLCVTRGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.47, ALogP 3.87, HBA 6, HBD 0, PSA 73.56, QED 0.51
Compound (SMILES): CCCN1CCC(Oc2nccc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)n2)CC1
InChIKey: DVMJSHGIQHMARR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.66, ALogP 4.27, HBA 9, HBD 2, PSA 104.74, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: MMCNSMZDKLBUHF-IBYPIGCZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 380.42, ALogP 1.26, HBA 4, HBD 3, PSA 112.57, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2cc1OC
InChIKey: GGJVKAJEYVJTHX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.51, ALogP 4.71, HBA 7, HBD 2, PSA 88.61, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OCCCN(C)C)n1
InChIKey: JPFWBEDEFYHDAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.6, ALogP 3.34, HBA 9, HBD 2, PSA 104.74, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn3ncccc23)cc1
InChIKey: OLJWOEDAXHKELW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 367.41, ALogP 3.61, HBA 5, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C
InChIKey: UDJJPTGNUPEWQC-HQVZTVAUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 348.37, ALogP 0.89, HBA 5, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): Nc1ccc(CC2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)cc1
InChIKey: PKGAAYMOKLBOQI-YVMWHGAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.79, ALogP 4.66, HBA 5, HBD 4, PSA 115.89, QED 0.17
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C(Cc2cccc(O)c2)C[C@@H]1Cc1ccccc1
InChIKey: WBFLPKSBVPRYKP-IQIKRLLASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 618.77, ALogP 4.78, HBA 5, HBD 4, PSA 110.1, QED 0.18
Compound (SMILES): COC(=O)c1cccc(CC2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: GRNIIDHVCJYQIT-PKOIEKNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 660.81, ALogP 4.86, HBA 6, HBD 3, PSA 116.17, QED 0.18
Compound (SMILES): NC(=O)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: MYZUTXFUCSGVDT-YBCNDPBVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 645.8, ALogP 4.17, HBA 5, HBD 4, PSA 132.96, QED 0.17
Compound (SMILES): N#CCOc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: NCADWTKSQWEMEA-LNNQXIIWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 657.81, ALogP 4.98, HBA 6, HBD 3, PSA 122.89, QED 0.18
Compound (SMILES): NC(=O)Cc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: FYIMDESKIXVZCQ-CRUWUQEGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 659.83, ALogP 4.1, HBA 5, HBD 4, PSA 132.96, QED 0.16
Compound (SMILES): O=C(NCCOCCO)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: QMTWFIFOSJFJDN-IQQOECPJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 733.91, ALogP 3.81, HBA 7, HBD 5, PSA 148.43, QED 0.1
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: ZNPUXZVLHWJJDC-OEBYYCMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 758.96, ALogP 4.14, HBA 7, HBD 4, PSA 131.44, QED 0.14
Compound (SMILES): CCOC(=O)CNC(=O)Nc1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: GCHGAGBNNCCHLQ-RHCWNSCFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 746.91, ALogP 4.76, HBA 7, HBD 5, PSA 157.3, QED 0.1
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MREWDDFZIOFBSH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 473.36, ALogP 6.37, HBA 5, HBD 0, PSA 74.63, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(O)cc3)c3ccc(O)cc3)CC2)cc1
InChIKey: OSLXNRJMGNXNNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 510.66, ALogP 3.34, HBA 7, HBD 3, PSA 101.31, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3cccc(O)c3)c3cccc(F)c3)CC2)cc1
InChIKey: CACOSGMLNQGLQJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 512.65, ALogP 3.77, HBA 6, HBD 2, PSA 81.08, QED 0.48
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc(Cl)c2)c(-c2cccc(Cl)c2)c1
InChIKey: ZKGMOWKLQHTNAR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.46, ALogP 8.03, HBA 5, HBD 0, PSA 74.63, QED 0.2
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GQYPRGGNCKGHIV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 568.59, ALogP 6.18, HBA 9, HBD 0, PSA 111.55, QED 0.22
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)c(-c2ccc3c(c2)OCO3)c1
InChIKey: ROAIJQUDYCHYLP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 574.64, ALogP 7.61, HBA 7, HBD 0, PSA 93.09, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PXRNFZWCDGGNCL-RUINGEJQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 366.39, ALogP 0.87, HBA 4, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): COc1cccc(C(O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1
InChIKey: GGGQOVLGMUZYKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.68, ALogP 3.93, HBA 6, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2Cc1ccccc1)OCO3
InChIKey: AYSPZSWPKQILHK-NDEPHWFRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 482.49, ALogP 3.4, HBA 8, HBD 1, PSA 99.88, QED 0.39
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OCC
InChIKey: UKHDJGQTAYNMOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.56, ALogP 5.36, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CF)C(C)C
InChIKey: ODIGGSCJWSJGEJ-MHPPCMCBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 306.29, ALogP -0.13, HBA 5, HBD 3, PSA 121.8, QED 0.57
Compound (SMILES): C=CC[C@H]1C[C@H](Cc2ccccc2)N(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)C1=O
InChIKey: SKJACPSSQDEFPU-ZOIYNYGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 552.72, ALogP 4.41, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): N#Cc1cccc(CC2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: PYGARGQAZIDRML-PKOIEKNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 627.79, ALogP 4.94, HBA 5, HBD 3, PSA 113.66, QED 0.21
Compound (SMILES): N#Cc1ccc(CC2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)cc1
InChIKey: PPDMNDALRWHARK-PKOIEKNMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 627.79, ALogP 4.94, HBA 5, HBD 3, PSA 113.66, QED 0.21
Compound (SMILES): Nc1cccc(CC2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)C2=O)c1
InChIKey: LZLWFAYWMDMYNN-YVMWHGAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 617.79, ALogP 4.66, HBA 5, HBD 4, PSA 115.89, QED 0.17
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cccnc43)cc2F)c1
InChIKey: DIPIGKJYPIWQRI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): Cc1csc(C(=O)NNC(=O)CN2CCC(NCc3ccc(Cl)cc3)C2)c1
InChIKey: ADQWNJNQMVFWIM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.94, ALogP 2.34, HBA 5, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C(CCCC(=O)c1ccccc1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XXWCRJDSHQFXNC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 412.96, ALogP 4.72, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: GOXPCWOINCMRAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 546.62, ALogP 5.51, HBA 7, HBD 2, PSA 92.79, QED 0.3
Compound (SMILES): COc1cc2ncnc(Nc3cc(NC(=O)c4cccc(N(C)C)c4)ccc3C)c2cc1OC
InChIKey: QDOVLFKADZRMPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.53, ALogP 5.02, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): N#CSc1ccc(S(N)(=O)=O)cc1
InChIKey: JAOXYZVWRQDPGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 214.27, ALogP 0.91, HBA 4, HBD 1, PSA 83.95, QED 0.59
Compound (SMILES): N=C(N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2)c1
InChIKey: YKXILNHOJFGFJF-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 533, ALogP 5.46, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): COc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: OYPDGCHJUOUHCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.35, ALogP 0.15, HBA 8, HBD 2, PSA 129.32, QED 0.77
Compound (SMILES): COc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: SQXSYGOKFJEWOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.38, ALogP 0.19, HBA 8, HBD 2, PSA 129.32, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(OC2CCN(C)CC2)n1
InChIKey: IYXXHXAZYORMBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against alpha mitogen activated protein kinase p38 activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.61, ALogP 3.49, HBA 9, HBD 2, PSA 104.74, QED 0.5
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1
InChIKey: GIJAFZZBRFHAFR-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.62, ALogP 6.15, HBA 4, HBD 4, PSA 112.58, QED 0.14
Compound (SMILES): CC(C)Oc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1
InChIKey: LONRODHMYASWJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human cyclooxygenase-2 expressed in COS cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.49, ALogP 4.39, HBA 6, HBD 0, PSA 73.56, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cn1
InChIKey: ATSGTJJGLIGHTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 435.49, ALogP 4.46, HBA 7, HBD 0, PSA 96.75, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(N(C)C)cc2)cc1
InChIKey: GSKSGCMDDSFQPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 564.8, ALogP 4.06, HBA 7, HBD 1, PSA 67.33, QED 0.4
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccncc43)cc2F)c1
InChIKey: OIMVSHQLQYINLD-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.44, ALogP 4.3, HBA 7, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): CCCc1c(OCCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: GYEOLWWSCDDCON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 3313 nM (pChEMBL 5.480000019073486)
Descriptors: MW 424.5, ALogP 4.36, HBA 7, HBD 2, PSA 110.22, QED 0.33
Compound (SMILES): CC1=C(Br)C=C(C#N)C(=O)C1Cn1cncc1COCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2
InChIKey: REKOQYFDMOSCNQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine farnesyltransferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.4, ALogP 5.19, HBA 8, HBD 0, PSA 110.16, QED 0.39
Compound (SMILES): CCc1c2c(nc3cc4c(cc13)OCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: VPGWXOVUCCDEPV-QHCPKHFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Effective concentration against DNA topoisomerase I
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.42, ALogP 2.37, HBA 8, HBD 1, PSA 99.88, QED 0.5
Compound (SMILES): Cc1cccc(C(O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1
InChIKey: QEMMYSSVUOEYGR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 (Monocyte Chemoattractant Protein-1) binding to THP-1 cell
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.69, ALogP 4.23, HBA 5, HBD 1, PSA 60.85, QED 0.51
Compound (SMILES): N=C(N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIKey: YPCCPZGSXDLRRE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 498.55, ALogP 4.81, HBA 7, HBD 3, PSA 127.5, QED 0.22
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(=O)NS(C)(=O)=O)cc2)ccc(C(C)=O)c1O
InChIKey: ZGFCSDSURCMMQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 463.55, ALogP 3.47, HBA 7, HBD 2, PSA 119, QED 0.37
Compound (SMILES): COC(=O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: KQVIWUMYUUQBQN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 497.56, ALogP 5.54, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2Br)cc1OC
InChIKey: RMQIZEHVBNACLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Concentration required to inhibit human mitogen activated protein kinase p38 activity 
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.38, ALogP 5.04, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1ccccc1)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CCKIOWBFVKGSOT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Concentration required to inhibit [125I]MCP-1 binding to Chemokine receptor 2B
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.92, ALogP 3.1, HBA 3, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): CCOc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: VNLQTNPEUBKUHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.43, ALogP 0.97, HBA 8, HBD 2, PSA 129.32, QED 0.67
Compound (SMILES): [O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZGZZPQUSXMOPHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 8128 nM (pChEMBL 5.090000152587891)
Descriptors: MW 455.52, ALogP 6.22, HBA 2, HBD 1, PSA 43.29, QED 0.35
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3CCCOc2cccc3[nH]ccc23)cc1Cl
InChIKey: WCYNKWZHPZSXCS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 427.38, ALogP 6.56, HBA 2, HBD 1, PSA 28.26, QED 0.45
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4ccc(Cl)cc43)cc2F)c1
InChIKey: LSIQRMHAHHGORM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 541.9, ALogP 5.56, HBA 6, HBD 3, PSA 114.61, QED 0.15
Compound (SMILES): O=C(O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccccn1
InChIKey: CQJRGESCDMIWCA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration for NS5B RNA-dependent RNA polymerase of Hepatitis C virus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.41, ALogP 3.45, HBA 5, HBD 2, PSA 96.36, QED 0.71
Compound (SMILES): CN1CCN(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: UIBIANUXHWXQLT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.77, ALogP 1.71, HBA 3, HBD 2, PSA 51.37, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(F)cc1F)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ZHUMWKQOGORDNH-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.37, ALogP 1.71, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): O=C(O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: SVRQKJVLFDRETN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 483.53, ALogP 5.45, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CC2CCC1N2CCCOc1cccc2[nH]ccc12
InChIKey: RDPZHUVLZFXTFY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 397.52, ALogP 5.74, HBA 2, HBD 2, PSA 44.05, QED 0.41
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1
InChIKey: JYJLUJUISXAZAF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 262.74, ALogP 3.45, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3C#N)cc2)[C@H]1C(=O)NO
InChIKey: BMHWXBBJSOMNRF-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 445.5, ALogP 1.55, HBA 7, HBD 3, PSA 139.96, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(F)c(F)c1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: RWIQWPFXLHPWJF-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.37, ALogP 1.71, HBA 5, HBD 3, PSA 121.8, QED 0.53
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: UTAGRFZAWOLQHO-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1
InChIKey: MDFMMWJAJRKSRK-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 524.63, ALogP 6.27, HBA 4, HBD 4, PSA 112.58, QED 0.14
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c(NC(=O)c3ccc(CNC(=O)C(Cc4ccccc4)c4c[nH]c5ccc(C(=N)N)cc45)cc3)nc2c1
InChIKey: KYRYSUCVLCYOAP-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 633.73, ALogP 4.63, HBA 6, HBD 6, PSA 186.68, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1F)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: MGWYPQRFVNGQAP-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.38, ALogP 1.57, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(N)ccc43)cc2F)c1
InChIKey: SZCUDERAYZVADS-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.47, ALogP 4.49, HBA 7, HBD 4, PSA 140.63, QED 0.12
Compound (SMILES): Clc1ccc(C2CC3CCC2NC3)cn1
InChIKey: JZQKWOHBHFFOKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 222.72, ALogP 2.59, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1ccc(C2CC3CCC2CN3)cn1
InChIKey: VFQOGPACCHRZIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]- cytisine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 222.72, ALogP 2.59, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki > 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccc(F)c1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ROPNTLCNJMCXQE-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 400.38, ALogP 1.57, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): O=C1[C@@H](c2ccc(Cl)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: UGUJJTMJDKJLOK-WTQRLHSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 394.95, ALogP 5.05, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1
InChIKey: OREKERSNHHDONJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): CCCc1c(OCCCC(C)Oc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: JTBAAXDGWHRIAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.5, ALogP 4.35, HBA 7, HBD 2, PSA 110.22, QED 0.35
Compound (SMILES): COc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
InChIKey: UUZWUUSCTGUCEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.53, ALogP 4.4, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2F)c1
InChIKey: MQHMGLMHMVFZSM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 541.9, ALogP 5.56, HBA 6, HBD 3, PSA 114.61, QED 0.15
Compound (SMILES): COC(=O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: WEHXYCJSKSNRKW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532, ALogP 6.19, HBA 4, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CCCc1c(OCCCCN(C)c2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: PJOFFBPNUHEFJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 2013 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.52, ALogP 4.02, HBA 7, HBD 2, PSA 104.23, QED 0.35
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccncc2)sc1C(=O)O
InChIKey: LPMCPDOXHWVFPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration for NS5B RNA-dependent RNA polymerase of Hepatitis C virus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.44, ALogP 3.62, HBA 5, HBD 2, PSA 96.36, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(-n4cnc5ccccc54)cc3)c2c1
InChIKey: YQUZVLWPXTXQDM-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.62, ALogP 5.43, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3)c2c1
InChIKey: IYMRRCSPSAPBJQ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 555.64, ALogP 5.22, HBA 4, HBD 6, PSA 152.54, QED 0.11
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)c2c1
InChIKey: RDPBUVKWMUSHAA-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 555.64, ALogP 5.22, HBA 4, HBD 6, PSA 152.54, QED 0.11
Compound (SMILES): CN(C)CCN(C)C(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: LGJCMPBOPLFEFQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.77, ALogP 2.45, HBA 2, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): CN(C)CCCNC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ZSNCQRZIKWHQBX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 279.77, ALogP 2.5, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccn1
InChIKey: RVACAOYDDPOVDD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration for NS5B RNA-dependent RNA polymerase of Hepatitis C virus
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 3.31, HBA 5, HBD 2, PSA 96.36, QED 0.73
Compound (SMILES): O=C(O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: HADBIOYOPIXEAZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 517.98, ALogP 6.1, HBA 3, HBD 2, PSA 60.77, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ZGUUPIWTVPBZTL-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 416.83, ALogP 2.09, HBA 5, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: GAYROFNQFSYYJG-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.83, ALogP 2.09, HBA 5, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1C2C=C(c3ccc4ccccc4c3)CC1CC2
InChIKey: ZECABFDWVHQCGW-STEQJIOHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 424.54, ALogP 5.38, HBA 3, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): CCCc1c(OC(C)CCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: FDKGCYFABDMHAW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.5, ALogP 4.35, HBA 7, HBD 2, PSA 110.22, QED 0.35
Compound (SMILES): O=C1[C@@H](c2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: DVTNAPPKBSPOMR-PPUHSXQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Opioid receptor kappa 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.39, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O=C1C(c2ccc(Cl)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: UGUJJTMJDKJLOK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Opioid receptor kappa 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.95, ALogP 5.05, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)ncn2-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(C(=N)N)c2)c(F)c1
InChIKey: QIIJPFFGWFOIHG-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Binding affinity towards human factor IXa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 521.48, ALogP 5.21, HBA 6, HBD 3, PSA 114.61, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PDYYJDWTFCLFSC-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cc(Cl)ccc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: XEMXGXAPOZTTGM-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human recombinant caspase-3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): O=C1C(c2ccc(C(F)(F)F)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: ASGNSBZVWDMQMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for human Kappa opioid receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 428.5, ALogP 5.41, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: VDPWQQORTOWPSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.27, ALogP 0.85, HBA 6, HBD 1, PSA 116.19, QED 0.63
Compound (SMILES): COC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: NVAROXIKIBRSFM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 464.01, ALogP 5.17, HBA 4, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CC2CCC1N2CCOc1cccc2[nH]ccc12
InChIKey: FYKWKUAISYHKLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 383.5, ALogP 5.35, HBA 2, HBD 2, PSA 44.05, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: MKCPCDUXKIKLCG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.21, ALogP 2.16, HBA 2, HBD 1, PSA 39.34, QED 0.78