lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)C1C5
InChIKey: VFSKBAPCGVOKRI-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.39, ALogP 4.14, HBA 5, HBD 2, PSA 65.82, QED 0.54
Compound (SMILES): CCCCCCOc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: OLILNRMPURWOJW-CQSBDTAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.61, ALogP 5.06, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIKey: XCCULJHTWCXXQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 411.87, ALogP 3.82, HBA 4, HBD 2, PSA 105.91, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: PALXFDQOOVCVKL-FNTODRPOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 10733 nM (pChEMBL 4.96999979019165)
Descriptors: MW 630.79, ALogP 4.49, HBA 4, HBD 5, PSA 140.41, QED 0.08
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccsc2)s1
InChIKey: CBNNPWOODQAMIN-MDWZMJQESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.53, ALogP 4.52, HBA 5, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccccc1
InChIKey: DCZXCMQWAVEQGA-OQLLNIDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 307.39, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQAYFKKCNSOZKM-IOSLPCCCSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP -1.52, HBA 9, HBD 4, PSA 125.55, QED 0.53
Compound (SMILES): N/C(S)=N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: HSDCBIHJEGDMDO-BJMVGYQFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: XOLRUKHPGCIPJW-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.47, ALogP 6.22, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCOCC3)cc2)CC1
InChIKey: AYEMHSJPBSPTSA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 318.46, ALogP 2.77, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCC(O)CC3)cc2)CC1
InChIKey: DUEGUAACJDOGIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 332.49, ALogP 2.89, HBA 4, HBD 1, PSA 35.94, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PJUKZJRPEURTMY-LXKUXLBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 908.15, ALogP 3.23, HBA 9, HBD 9, PSA 289.21, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: IARGQFSHIKWWJL-FGUUHEIUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 603.17, ALogP 3.41, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCN(Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: MWRCZRAFVXJXHL-LQJZCPKCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 633.8, ALogP 3.16, HBA 5, HBD 5, PSA 143.65, QED 0.09
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccsc1
InChIKey: YYARMPHGHWVBMX-YIXHJXPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 313.42, ALogP 2.68, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@H](Cc3ccc(F)cc3)C2)c1
InChIKey: ASRDPULQBHFPGU-RWCIVJTCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.364 nM (pChEMBL 9.4399995803833)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Nc1ccccc1
InChIKey: UOJFPIZQZJLCAX-FRDKBHKLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 2422 nM (pChEMBL 5.619999885559082)
Descriptors: MW 593.73, ALogP 3.56, HBA 4, HBD 6, PSA 156.2, QED 0.08
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRFQIOJJXMEZGA-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.82, ALogP 0.7, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): COc1c(C(N)=O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: AIBFBJNNRKSGIA-ZPMCFJSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.48, ALogP 1.56, HBA 5, HBD 2, PSA 92.86, QED 0.82
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-YGCRUXFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ER alpha in human MCF7 cells assessed as PR gene expression after 24 hrs by laser scanning imaging cytometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1
InChIKey: HEKHUTSUFJPTQY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.37, ALogP 3.87, HBA 6, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): O=C(Sc1cccs1)c1csc(C2COc3ccccc3O2)n1
InChIKey: CZEDIMGCHBDRMM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 361.47, ALogP 4.65, HBA 7, HBD 0, PSA 48.42, QED 0.64
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: GPGRMDVWLCPNDV-HSVKNGHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 453.54, ALogP 3.55, HBA 6, HBD 2, PSA 78.71, QED 0.63
Compound (SMILES): N#CNc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4[nH]cnc4c3)n2)cc1NC#N
InChIKey: QXAJGNKSKVWFIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.39, ALogP 4.64, HBA 9, HBD 5, PSA 150.16, QED 0.21
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(F)c(F)c1
InChIKey: UTQPBMLKMUMNAY-YIXHJXPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCc1ccccc1
InChIKey: ZGVLDIRBQNHSND-DUQIMVFOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 621.79, ALogP 3.28, HBA 4, HBD 6, PSA 156.2, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: OUGAQGKWPVGZIP-NGDRWEMDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 8017 nM (pChEMBL 5.099999904632568)
Descriptors: MW 582.75, ALogP 3.14, HBA 4, HBD 5, PSA 140.41, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-FNTXHVAFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: GIOSDNMGKPCMPH-AMLGIXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.97, ALogP 4.58, HBA 5, HBD 2, PSA 65.82, QED 0.55
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OCCCc2ccccc2)c13
InChIKey: OBULLBFJGRCFDN-ACZHUXRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(C)c(F)c1
InChIKey: LSHYSRPXQSYQAD-PJQLUOCWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 339.41, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C)c1nc(NC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: GPEOXJGBWGMANI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccccc1Cl
InChIKey: UEYQVGAFBVFHAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(OC)c2)cc1
InChIKey: WZOWKFNPGXEKBJ-XDHOZWIPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.5, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-CDSZWMAJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): O=S(=O)(NC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: JJQLRTKUCLCIPR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 545.38, ALogP 4.99, HBA 6, HBD 2, PSA 93.21, QED 0.45
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1
InChIKey: KKOXQJPACFVBPZ-WOJGMQOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: RYIDHLJADOKWFM-MAODMQOUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 370.45, ALogP 1.25, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: SIIKUSQIIPEOEA-ZPMCFJSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 384.48, ALogP 1.64, HBA 5, HBD 3, PSA 103.86, QED 0.74
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(C)(=O)=O)CC2)nc2ccccc12
InChIKey: XPKLCTLEXRSJEM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.54, ALogP 2.46, HBA 6, HBD 2, PSA 87.22, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: DZEMZHXEKMDTDY-LENAEUCASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: NWUCPBLQECHRFK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human wild type Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH (n=3)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN(C)C)cc2)CC1
InChIKey: GXDDZXKMWVFNHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CCN(CC)Cc1ccc(OC2CCN(C(C)C)CC2)cc1
InChIKey: OHASLHKANGQFTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 304.48, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1F
InChIKey: MQYFAGPXNWMFSN-AOJNWGRGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.59, ALogP 5.91, HBA 2, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
InChIKey: NDZYPHLNJZSQJY-QNWVGRARSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.66, ALogP 5.43, HBA 5, HBD 2, PSA 74.33, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: ZNRRBJWDMTUOSW-QMIJBIIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.57, ALogP 3.86, HBA 6, HBD 2, PSA 78.71, QED 0.61
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: YMQBQNZSHDBDTL-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GAIXIJBBHRACLL-UIKOTCIDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 383.41, ALogP 0.41, HBA 9, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: OPXSHSZSDFFTNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.47, ALogP 3.49, HBA 5, HBD 3, PSA 127.17, QED 0.44
Compound (SMILES): Cc1nc(C2COc3ccccc3O2)sc1C(=O)O
InChIKey: YZKRTPGIMBIDMW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.3, ALogP 2.66, HBA 5, HBD 1, PSA 68.65, QED 0.91
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(Br)cc2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: LSGWJMLNFPIPPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 449.23, ALogP 5.62, HBA 5, HBD 3, PSA 78.52, QED 0.38
Compound (SMILES): CCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: RCMYMJSBSVKJNP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 433.62, ALogP 3.63, HBA 6, HBD 2, PSA 87.22, QED 0.59
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2c(c1)OCO2)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: OYRRSSXMTFYBBG-PKTNWEFCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 612.73, ALogP 2.48, HBA 6, HBD 5, PSA 158.87, QED 0.11
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cccs1
InChIKey: BQXUWFSQKDGWLS-UUILKARUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.42, ALogP 2.68, HBA 4, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3c(C#N)c(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GGWAFGGYEHLURM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.54, ALogP 6.5, HBA 5, HBD 0, PSA 70.33, QED 0.29
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(O)c(O)cc3c21
InChIKey: BJIPXXAEQIWODL-UHFFFAOYSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of Gli2-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.33, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.22
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCCC3)cc2)CC1
InChIKey: DEHKDVJSSBSAEQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 316.49, ALogP 3.92, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCCCC3)cc2)CC1
InChIKey: WXRNQGKALPBTPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 330.52, ALogP 4.31, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccnc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OGGGQWLDZCHKIQ-XNIJJKJLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 358.36, ALogP -0.56, HBA 10, HBD 4, PSA 138.44, QED 0.47
Compound (SMILES): O=S(=O)(NCC1CCC(CNc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: BKDDSROSFZKQTN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 573.44, ALogP 5.49, HBA 6, HBD 2, PSA 93.21, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)[C@@H]2C[C@@H](Cc3ccccc3)CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2cccc3ccccc23)cc1
InChIKey: XUHDGXDWGSYURV-AFAVSPFMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 648.81, ALogP 3.71, HBA 5, HBD 4, PSA 152.14, QED 0.09
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
InChIKey: VMXUAXSUFHWVMR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against Cyclin dependent kinase 4
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.36, ALogP 4.87, HBA 6, HBD 3, PSA 87.75, QED 0.44
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: HCBGURLYHZXEJE-WOJGMQOQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.47, ALogP 5.41, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCCC(Cc2ccc(F)cc2)C1
InChIKey: MLPROCBAZKTJHS-FWDVVIQXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: TYHVJWCMYQIUHX-ULNSLHSMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 568.72, ALogP 2.75, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: PBHKXVJFSKYMRO-IGBKUBFESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 603.17, ALogP 3.41, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: MHEKDRNEOKTABI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 588.45, ALogP 5.07, HBA 7, HBD 3, PSA 119.23, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: KWNWKLGACZEGQC-JZRGNDHQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 607.76, ALogP 3.23, HBA 4, HBD 6, PSA 156.2, QED 0.08
Compound (SMILES): CCOC(=O)c1csc(C2COc3ccccc3O2)n1
InChIKey: BSHNUKBUTVBBHI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 291.33, ALogP 2.83, HBA 6, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: KHJVRUYUSFNQOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPENLNRPR as substrate in presence of [gamma-33P]-ATP after 3 hrs by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.89, ALogP 3.78, HBA 4, HBD 3, PSA 117.94, QED 0.45
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: XAVIRADGRBNXAW-WTZMOYRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 377.44, ALogP 1.88, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCC(CO)CC3)cc2)CC1
InChIKey: QBIIEUXFZBWGFA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 346.52, ALogP 3.14, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1
InChIKey: HSPXTGVDUCGMMK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 406.61, ALogP 5.39, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Sc4ccc(O)cc4)cc3)nc2c1
InChIKey: AYVQDEPKWVWSGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.43, ALogP 4.19, HBA 4, HBD 3, PSA 92, QED 0.51
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(F)cc1
InChIKey: MVNNJSLMCDONFM-LNKIKWGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 325.38, ALogP 2.76, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cccc(F)c1
InChIKey: NZEOOFIHWQYLIX-MKMNVTDBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 325.38, ALogP 2.76, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTJPMALIPQWXDY-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCCc1ccccc1
InChIKey: HJEMTEIBBSGTRL-IDYPCJJGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity towards human Melanocortin 3 Receptor
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 635.81, ALogP 3.67, HBA 4, HBD 6, PSA 156.2, QED 0.07
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: NKRJCSZTCFOFKV-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.57, ALogP 5.6, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: TXYHVHRAQHKCHR-KNKPGDGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.47, ALogP 2.19, HBA 6, HBD 2, PSA 78.71, QED 0.82
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MUKKUYKPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: XOLNOXKBNUFEQH-XNTDXEJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.46, ALogP 6.06, HBA 4, HBD 2, PSA 79.65, QED 0.38
Compound (SMILES): CN(C)c1nc(NCC2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: RYUJZKYTNJACIJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2OC)cc1
InChIKey: CXUONQXREPWOEC-QGOAFFKASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 389.5, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2cc(O)ccc2CN1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: UKBXMQZKTOZFBT-JMZWVCJUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 780.88, ALogP -1.52, HBA 10, HBD 10, PSA 287.25, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2cc(O)ccc2CN1
InChIKey: ITXMKOBIOVCDHX-DZUOILHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]naloxone binding to rat brain homogenate Opioid receptor delta
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 583.69, ALogP 1.34, HBA 6, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): O=S(=O)(NCC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: NJWKXGIQDOFDKH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 559.41, ALogP 5.24, HBA 6, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: XNECWHFEDUTGHE-NDIVSWGXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of calcium mobilization in human eosinophils
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.65, ALogP 5.87, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OC/C=C/c2ccccc2)c13
InChIKey: VAYKCLKTKVWQQR-KNQNYAQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 457.61, ALogP 5.2, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CC(C)COc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: RTMFZNZPHCZAFG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Inhibition of RAR alpha (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.42, ALogP 3.85, HBA 5, HBD 2, PSA 97.75, QED 0.73
Compound (SMILES): CC/N=C(/S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LOWLTCNTWJSYBU-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.3, ALogP 1.82, HBA 4, HBD 2, PSA 79.89, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUGMXIURLRAWSS-UMCMBGNQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.5, ALogP 1.68, HBA 9, HBD 4, PSA 125.55, QED 0.34
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2F)cc1
InChIKey: LCIIRLMFWOLXDF-SFQUDFHCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory constant against reuptake of [3H]5-HT at serotonin transporter of rat midbrain cortex
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JRXRFOGCULVTMG-IZUGOAJKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonist activity against Opioid receptor mu in guinea pig ileum/longitudinal muscle myenteric plexus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 957.1, ALogP 1.24, HBA 12, HBD 12, PSA 308.23, QED 0.04
Compound (SMILES): C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IPCFFDYBIXAVJM-NUDMNVKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonist activity against Opioid receptor mu in guinea pig ileum/longitudinal muscle myenteric plexus
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 935.1, ALogP -0.66, HBA 12, HBD 10, PSA 290.65, QED 0.04
Compound (SMILES): C[C@H](N[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CGGYDIXQLUAENH-DZEWBRAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonist activity against Opioid receptor mu in guinea pig ileum/longitudinal muscle myenteric plexus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 957.1, ALogP 1.24, HBA 12, HBD 12, PSA 308.23, QED 0.04
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GPTLISQFNJWPRC-SCFUHWHPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.84, ALogP 0.71, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]2(CCN3CC2CC2)C1
InChIKey: JPQCJRFXGOOSTK-NSISKUIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.42, ALogP 1.86, HBA 5, HBD 3, PSA 81, QED 0.71
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)C1C5
InChIKey: MVNIBXTXVYCLEI-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OCc2ccccc2)c13
InChIKey: KAAZUTVTPBFNBZ-RYBCQHPNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 431.58, ALogP 4.68, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CN(C)c1nc(NCC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: UHHJLMKELWKRFM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibitory activity against constitutively activated human Neuropeptide Y receptor Y5 transiently expressed in COS-1 cells using [125I]PYY
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 588.45, ALogP 4.87, HBA 7, HBD 1, PSA 87.66, QED 0.42
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LDLDLDFYHFEBNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.63, ALogP 1.07, HBA 6, HBD 4, PSA 133.96, QED 0.25
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-MVNQZMKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human glucocorticoid receptor in C2C12 cells assessed as mouse glutamine synthetase activity
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: IPQDDDUPSPGGON-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Potency against rat nicotinic acetylcholine alpha-7 subunit expressed in Xenopus oocytes as current activation
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.45, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1
InChIKey: LFNRSHPJKHNCCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 499.64, ALogP 1.16, HBA 7, HBD 4, PSA 143.19, QED 0.24
Compound (SMILES): CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: HVDQYPSFEUUGDN-QGZVFWFLSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Phosphodiesterase 9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.37, ALogP 3.66, HBA 6, HBD 1, PSA 73.96, QED 0.61
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
InChIKey: HEFYJBZEIVFECQ-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using BFC fluorogenic substrate
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 589.73, ALogP 4.2, HBA 8, HBD 2, PSA 92.73, QED 0.26
Compound (SMILES): COCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc21
InChIKey: HSXYVWHEMSHBBB-GDLZYMKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Concentration required to inhibit renin activity by 50%
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.74, ALogP 4.38, HBA 8, HBD 1, PSA 98.8, QED 0.24
Compound (SMILES): CC(=O)OC(c1ccc(C#N)cc1)c1cncn1Cc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: AEABDQQUYLQDMM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.99, ALogP 5.63, HBA 7, HBD 0, PSA 89.91, QED 0.27
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)ccn32)n(C)c1=O
InChIKey: XWYMISKALGRNPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 482.98, ALogP 1.56, HBA 10, HBD 1, PSA 92.7, QED 0.42
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(N)c3cncn3Cc3ccc(C#N)cc3)ccc21
InChIKey: VCTQLMMESGUDDR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 479.97, ALogP 5.02, HBA 6, HBD 1, PSA 89.63, QED 0.38
Compound (SMILES): CC(=O)C(=O)[C@@H](O)CO
InChIKey: UYTRITJAZOPLCZ-BYPYZUCNSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Binding affinity to Vibrio harveyi CFP/YFP-tagged LuxP receptor assessed as decrease in FRET ratio
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 132.12, ALogP -1.5, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): O=C(Nc1nnc(S)s1)N(c1ccccc1)c1ccccc1
InChIKey: GBZPQUMYSAGSPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 328.42, ALogP 4.2, HBA 5, HBD 2, PSA 58.12, QED 0.56