lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: BTXMBHFNWIETNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UQVNBHWADMNPJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(I)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CCIVUCGOJMDSLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 449.72, ALogP 5.21, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: BIRQMROLZMWVQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 337.85, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: ZVHDYQKHKNEHDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 353.85, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: WXJLFSUTNCMCGA-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 604, ALogP 5.73, HBA 6, HBD 2, PSA 93.33, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WXIOFSFWRFRIPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 392.72, ALogP 5.91, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): Cn1c(-c2ccc(O)c(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: IHADCYYSVVNWIT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.82, ALogP 4.45, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1F
InChIKey: VMIACAXLJCXOQZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 371.84, ALogP 4.75, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): Cn1c(-c2ccc(OC3CC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UPOIRNUSRYYGME-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 379.89, ALogP 5.15, HBA 4, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UXOKGMBZBAXMDM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): CCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1
InChIKey: YSPBHPREQBXDKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.89, ALogP 3.53, HBA 6, HBD 2, PSA 97.03, QED 0.53
Compound (SMILES): CC(C)C(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: AWWGUVKCDIOPIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 4945 nM (pChEMBL 5.309999942779541)
Descriptors: MW 503.96, ALogP 5.62, HBA 5, HBD 1, PSA 71.01, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: MFUAEIOTKOVDAO-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: XDOJMSWIEDHLDH-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 246.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: GSNIWLBCMYPWGD-DUZWKJOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 75.11 nM (pChEMBL 7.119999885559082)
Descriptors: MW 542.75, ALogP 3.67, HBA 6, HBD 4, PSA 110.77, QED 0.34
Compound (SMILES): CC(=O)O.CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
InChIKey: UOSCNFXHFQGTSW-XCCPJCIBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 149.03 nM (pChEMBL 6.829999923706055)
Descriptors: MW 586.84, ALogP 4.94, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: IQMFFQDGMPOQDR-CLSOAGJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: MVNXUQXYYCTRQV-RGJHRIFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 10.19 nM (pChEMBL 7.989999771118164)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: QOSAABGGKPWLBK-RGJHRIFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 33.09 nM (pChEMBL 7.480000019073486)
Descriptors: MW 560.72, ALogP 3.48, HBA 6, HBD 3, PSA 103.67, QED 0.28
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: XPXCMSURWXUQCD-DMCZFVKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 28.85 nM (pChEMBL 7.539999961853027)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: NJBBCELIPVNAQQ-VYVVXECBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 27.38 nM (pChEMBL 7.559999942779541)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  2701 nM (pChEMBL 5.567999839782715)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): Cn1c(-c2cccc(-c3ccccc3)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: FXLJWOWLNCXDCJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(F)cc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: VCTHRPMMDKRYPK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 417.92, ALogP 6.41, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(Cc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UJHFTEDLBITHDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 413.95, ALogP 6.2, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(C(C)(C)C)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NYCVQZBNPJYEDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 379.94, ALogP 5.9, HBA 3, HBD 0, PSA 30.71, QED 0.57
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: STVPNNWNBWFITL-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 16.32 nM (pChEMBL 7.789999961853027)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: DQIGOMGFXAMGLH-ITOBZAKTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta 40 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2
InChIKey: ZQKFSJQXALUJCS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor expressed in differentiated human THP1 cells assessed as inhibition of benzoyl-ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.42, ALogP 3.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NOBNEGOCMCJSIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 415.92, ALogP 6.4, HBA 4, HBD 0, PSA 39.94, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HYLCZNXUPJNYNR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 389.89, ALogP 4.79, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(-n3cccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JPLLVYRQKLXUGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 388.9, ALogP 5.4, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): Cn1c(-c2ccc(-c3nccs3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UVSPAWUXRFWMOR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 406.94, ALogP 5.73, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: LHLGUOHREUTYTO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.48, ALogP 4.04, HBA 6, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1ccn(CCC2CCCC2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: UGOPZRICVJBSEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.45, ALogP 3.93, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): Cc1ccn(-c2ccccc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: LHHCZOUDWJLWHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 328.38, ALogP 3.34, HBA 5, HBD 1, PSA 73.8, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(C(C)(C)C)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: OLGFKJJJBLWTNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.48, ALogP 4.64, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2COC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: NVEGRZMDXHGAHQ-ZBBDYMFJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from of human adenosine A1 receptor expressed in CHO cells in presence of GTP
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 862.83, ALogP -5.11, HBA 22, HBD 13, PSA 346.06, QED 0.08
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 by EROD assay
Measurement: IC50 = 19109 nM (pChEMBL 4.71999979019165)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA in human PANC1 cells measured after 4 days by sulforhodamine B assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor Asp2:20Lys(Asp99) mutant expressed in african green monkey COS7 cells assessed as inhibition of inositol phosphate accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor Asp2:20Lys(Asp99) mutant expressed in african green monkey COS7 cells assessed as stimulation of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin from human eYFP-fused ghrelin receptor expressed in COS7 cells after 75 mins by competitive receptor binding assay
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3314.85
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-SCSAIBSYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.31, ALogP 1.71, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: MPZVHKLZCUEJFO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to low affinity melatonin (MT3) site of quinone reductase 2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 275.31, ALogP 2.02, HBA 3, HBD 3, PSA 83.22, QED 0.8
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H](O)CO
InChIKey: GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of radioligand from human cloned 5HT1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: SBUQDLLDTGCUFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.45, ALogP 4.64, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): COc1ccc(CCN(C)CCN2CCCCC2)cc1
InChIKey: HFIXKYCVEYCJOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.42, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: WXNMBSMVRGWTNC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: ARWQQHFFCBOLCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: IC50 = 6925 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.55, ALogP 3.59, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(C)(C)CC(=O)c1cccc(Cc2c[nH]cn2)c1
InChIKey: SHQNNJIERWMYHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylase activity
Measurement: IC50 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 256.35, ALogP 3.62, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC(C)(C)C#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: KZWRVJZTROHTQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylase activity
Measurement: IC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 238.33, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): CC1CC(C)(C)N=C(c2cccc(Cc3c[nH]cn3)c2)O1
InChIKey: APQJKSFOISLQFF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylase activity
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 283.38, ALogP 3.33, HBA 3, HBD 1, PSA 50.27, QED 0.94
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: WXJLFSUTNCMCGA-SANMLTNESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604, ALogP 5.73, HBA 6, HBD 2, PSA 93.33, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UXOKGMBZBAXMDM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.93, ALogP 6.27, HBA 3, HBD 0, PSA 30.71, QED 0.4
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-WEAPTXNRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])C(c2ccccc2)(c2ccccc2)O1
InChIKey: WKEGMVFSZKEMJV-ZJWBFHOUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.48, ALogP 3.13, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: MFUAEIOTKOVDAO-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 13.15 nM (pChEMBL 7.880000114440918)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: XDOJMSWIEDHLDH-QBYKQQEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 101.38 nM (pChEMBL 6.989999771118164)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: GSNIWLBCMYPWGD-DUZWKJOOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 62.94 nM (pChEMBL 7.199999809265137)
Descriptors: MW 542.75, ALogP 3.67, HBA 6, HBD 4, PSA 110.77, QED 0.34
Compound (SMILES): CC(=O)O.CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)CCCC(C)C)cc(N2CCCCS2(=O)=O)c1
InChIKey: UOSCNFXHFQGTSW-XCCPJCIBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 122.13 nM (pChEMBL 6.909999847412109)
Descriptors: MW 586.84, ALogP 4.94, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N2CCCCS2(=O)=O)c1.O=CO
InChIKey: IQMFFQDGMPOQDR-CLSOAGJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: MVNXUQXYYCTRQV-RGJHRIFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4ccccc4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: QOSAABGGKPWLBK-RGJHRIFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 22.95 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.72, ALogP 3.48, HBA 6, HBD 3, PSA 103.67, QED 0.28
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: XPXCMSURWXUQCD-DMCZFVKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 19.19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: NJBBCELIPVNAQQ-VYVVXECBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 21.31 nM (pChEMBL 7.670000076293945)
Descriptors: MW 596.84, ALogP 4.88, HBA 6, HBD 3, PSA 103.67, QED 0.26
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
InChIKey: MOFVSTNWEDAEEK-UHFFFAOYSA-M
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  2100 nM (pChEMBL 5.677999973297119)
Descriptors: MW 753, ALogP 8.71, HBA 6, HBD 1, PSA 117.82, QED 0.06
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-IRROGDNISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-PHTWQSKTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: STVPNNWNBWFITL-UKILVPOCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 16.85 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.66, ALogP 2.44, HBA 6, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2.O=CO
InChIKey: DQIGOMGFXAMGLH-ITOBZAKTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 assessed as amyloid beta 42 production in human neuroblastoma cells after 24 hrs by immunoassay
Measurement: IC50 = 57.03 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(C)(C)C)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: OLGFKJJJBLWTNP-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of SCF-induced phosphorylation of c-Kit in MO7e cells by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.48, ALogP 4.64, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Competitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by EROD assay
Measurement: IC50 = 37768 nM (pChEMBL 4.420000076293945)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79