lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WXIOFSFWRFRIPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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): O=C(NO)C(CNS(=O)(=O)c1ccc(I)cc1)NS(=O)(=O)c1ccc(I)cc1
InChIKey: YVDDNQUHTODDIP-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 651.24, ALogP 1.03, HBA 6, HBD 4, PSA 141.67, QED 0.19
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: HKDOGDQOXPWJEG-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 435.43, ALogP 0.1, HBA 6, HBD 4, PSA 141.67, QED 0.34
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: WBWFDDZAXKMHEG-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 399.45, ALogP -0.18, HBA 6, HBD 4, PSA 141.67, QED 0.36
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
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 = 218.78 nM (pChEMBL 6.659999847412109)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 500.67, ALogP 2.5, HBA 6, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC)cc(N2CCCCS2(=O)=O)c1.Cl
InChIKey: RMDHRMNJNQHDMF-PEADMDKFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.63, ALogP 1.97, HBA 6, HBD 4, PSA 110.77, QED 0.42
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 17180 nM (pChEMBL 4.760000228881836)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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): COc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(OC)cc2)C(=O)NO)cc1
InChIKey: ZUAZPXLMAVHRDA-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.5, ALogP -0.17, HBA 8, HBD 4, PSA 160.13, QED 0.28
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BCGORVDYJLTYKW-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 489.44, ALogP -0.37, HBA 10, HBD 4, PSA 227.95, QED 0.19
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 = 4.169 nM (pChEMBL 8.380000114440918)
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 = 64.57 nM (pChEMBL 7.190000057220459)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 7933 nM (pChEMBL 5.099999904632568)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D expressed in CHO cells after 1 hrs by spectrophotometer
Measurement: IC50 = 58880 nM (pChEMBL 4.230000019073486)
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), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 321.42, ALogP 3.89, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC1C3)C2
InChIKey: RGOLTNUONPPPTG-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.4, ALogP 3.5, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(Oc3ccccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NOBNEGOCMCJSIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: DLCWGHYEPISYHV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.37, ALogP 6.93, HBA 3, HBD 0, PSA 30.71, QED 0.35
Compound (SMILES): Cn1c(-c2ccc(-n3cccc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JPLLVYRQKLXUGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
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 = 302 nM (pChEMBL 6.519999980926514)
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: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
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): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: LTKIILYBJZQLLW-PEVLCXCCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl
InChIKey: OHTMMULBWQHGBT-JRJWNBDDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 399.17, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DNTKPSJIKIXCOA-VZXSFKIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.59, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C=C(Br)Br)N3C)cc1.Cl
InChIKey: OHTMMULBWQHGBT-AAPAXJHYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.17, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DNTKPSJIKIXCOA-BPNKVWISSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from serotonin transporter
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.59, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: CYHYJGARVSULIA-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 < 1 nM (pChEMBL 9)
Descriptors: MW 355.87, ALogP 4.26, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
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 at low affinity state expressed in CHO cells
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
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: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 3693 nM (pChEMBL 5.429999828338623)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
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: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-glucose by fluorescence assay
Measurement: IC50 = 14990 nM (pChEMBL 4.820000171661377)
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 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 by EROD assay
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
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: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-XPMKZLBQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by spectrophotometric based Ellman's method
Measurement: IC50 = 18290 nM (pChEMBL 4.739999771118164)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 302.46, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: AQZGKOBMIMVGMG-XNIJJKJLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of [125I]IAAP labeling to human MDR1 expressed in baculovirus infected insect cell membranes by electrophoresis method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 453.41, ALogP -0.46, HBA 12, HBD 3, PSA 179.75, QED 0.34
Compound (SMILES): CNc1nccc(-c2nc(C3CCNCC3)[nH]c2-c2cccc(C(F)(F)F)c2)n1
InChIKey: RHBGODQVOKDULK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.42, ALogP 4.06, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CC1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: RDGQRZYRTFWBJR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.43, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(N)=O
InChIKey: XVOCEQLNJQGCQG-ACRSGXKRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at SNAP-tagged human GHSR expressed in HEK293T cells assessed as reduction in inositol phosphate production after 30 mins by HTRF assay
Measurement: EC50 = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1516.86
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 Asp2:20Asn(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 Asp2:20Asn(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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3314.85
Compound (SMILES): CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc1C)C2
InChIKey: ARPODLIKPAMHSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.55, ALogP 5.17, HBA 7, HBD 2, PSA 108.28, QED 0.36
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1
InChIKey: TUMJQFRANSTLTQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.5, ALogP 4.68, HBA 5, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
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: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: 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 = 10000 nM (pChEMBL 5)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AFMKTQHRDBNAKW-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.37, ALogP 3.13, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H](O)CO
InChIKey: GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
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-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N(C)S(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: BRKQFOZQLBPTGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 467.64, ALogP 4.27, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: XTIIULLLRGBXKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.66, ALogP 5.03, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): COc1ccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1NS(C)(=O)=O
InChIKey: WTSMHXPVVATNPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT uptake at SERT in rat cortical synaptosomes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.63, ALogP 4.26, HBA 6, HBD 1, PSA 80.76, QED 0.49
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
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: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KGKLIFKFUPGIEE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.33, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.45
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: SBUQDLLDTGCUFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 478.45, ALogP 4.64, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): O=C(Oc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: OZSQFAOGBXJZMW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): COc1ccc(CCN(C)CCN2CCCCC2)cc1
InChIKey: HFIXKYCVEYCJOY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki = 19687 nM (pChEMBL 4.710000038146973)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki = 7105 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: AMRNFCHSNOKVDZ-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 323.83, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WTQKKLLPYZOULB-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 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RXQRMKXPLSFHNN-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 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
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: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
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: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 238.33, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Cn1c(-c2cccc(O)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PIMSKOVVWSNBGX-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 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ORACBUKRQCFDKX-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 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JGPTYPUUBLBVQQ-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 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2cccc(OC(F)(F)F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HZCDXSQWAXTCAH-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 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PWFIVVWXVGTAHD-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 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: BXHXLZHBDIEPER-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 468.89, ALogP 4.11, HBA 6, HBD 0, PSA 76.05, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HSVNFDUPXHVBSA-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 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NQHSJELQQVWZJD-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 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UYAYFLIYMDGFPR-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 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QWPFWVRPEFMTNO-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 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2cccc(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QIZUXQUFXCPBPX-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 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
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: Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
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 recombinant DAAO expressed in Escherichia coli assessed as H2O2 production from D-serine degradation after 30 mins by fluorescence assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
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: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in CHO cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 283.38, ALogP 3.33, HBA 3, HBD 1, PSA 50.27, QED 0.94