lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: GZPZKAZISNKHLE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.41, ALogP 4.28, HBA 3, HBD 3, PSA 86.99, QED 0.63
Compound (SMILES): OB(O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: NTRGFVQIGQYKIL-ZHACJKMWSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Carbonic anhydrase pre-incubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 224.07
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CC(F)(F)C1)N(C)C.O=C(O)C(=O)O
InChIKey: SXIJPPSVASDXRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 236.26, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-MAEOIBBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-PEPAQOBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COc1cccc(CCc2ccccc2OCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: FOYIKIOMXHXEQA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 447.58, ALogP 4.93, HBA 5, HBD 0, PSA 40.16, QED 0.44
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: BKBFXPYTVYLRLP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.6, ALogP 5.32, HBA 5, HBD 0, PSA 40.16, QED 0.36
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: GXAYQOXIRCFABO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.63, ALogP 5.71, HBA 5, HBD 0, PSA 40.16, QED 0.31
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-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 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Cc1cc(CCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: HAUMMAHCGKEHHL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 362.41, ALogP 4.44, HBA 2, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cc1cc(NCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: JSSKTVXZGDRQIS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 363.39, ALogP 4.27, HBA 3, HBD 4, PSA 89.79, QED 0.58
Compound (SMILES): Cc1cc(CP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: NHIXABYTSIZLRW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.35, ALogP 4.6, HBA 3, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(CP(=O)(O)O)cc2Cl)ccc1O
InChIKey: DYNDGIZYGFNWSL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.19, ALogP 5.29, HBA 3, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CP(=O)(O)O)cc2Br)ccc1O
InChIKey: OKARMSOGGGWFDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 480.09, ALogP 5.51, HBA 3, HBD 3, PSA 86.99, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(CCP(=O)(O)O)cc2Br)ccc1O
InChIKey: KBVRTIFBFXKNNU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]3,5,3'-triiodo-L-thyronine His-tagged human recombinant TRbeta1 by scintillation proximity assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 494.12, ALogP 5.55, HBA 3, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1
InChIKey: JMLPLSJWSHVJLP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.52, ALogP 5.34, HBA 3, HBD 2, PSA 81.42, QED 0.44
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-PPHPATTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)n1cccc1)N(C)C.O=C(O)C(=O)O
InChIKey: QAQXYJBFWBNCFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 210.28, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.76
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: XCLCSOAFYUDOLP-IQGASKDCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.51, ALogP 4.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): COc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-KDURUIRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-PUZFROQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-PUZFROQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membrane
Measurement: Ki = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-WGSAOQKQSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(CCc2ccccc2OCCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIKey: UZHJKQAEGCHEJR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 transfected in MDCK cells assessed as increase in calcein-AM accumulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.66, ALogP 6.11, HBA 5, HBD 0, PSA 40.16, QED 0.27
Compound (SMILES): c1ccc2c(c1)cnc1ccccc12
InChIKey: RDOWQLZANAYVLL-UHFFFAOYSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1O2
InChIKey: GJCOSYZMQJWQCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 182.22, ALogP 3.38, HBA 1, HBD 0, PSA 9.23, QED 0.52
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: VSIWWORCEGQUCZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.65, ALogP 3.79, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: XKJHWFAMUVWRDJ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.65, ALogP 3.79, HBA 7, HBD 5, PSA 140.23, QED 0.24
Compound (SMILES): CC(C)COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(O)cc3)C2)cc1
InChIKey: CLKRLHFNFDDTQF-BTMGADRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 574.68, ALogP 4.03, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): O=C(Nc1ccc(C(=O)OCC2CC2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCN(Cc2ccc(O)cc2)C1
InChIKey: WUQAXDTXXDUDGH-BTMGADRYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 572.66, ALogP 3.79, HBA 7, HBD 5, PSA 140.23, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: AMSLUDLIDFRROJ-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 540.62, ALogP 2.75, HBA 6, HBD 5, PSA 146.59, QED 0.28
Compound (SMILES): O=C(O)c1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AQBLBIVMAAUENI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.12, ALogP 0.91, HBA 6, HBD 2, PSA 143.81, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)O)c1O
InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Clc1ccccc1-c1nnn[nH]1
InChIKey: PSUIIKIEUATWCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of full length human recombinant LDHA expressed in Escherichia coli BL21 (DE3) cells after 10 mins by spectrophotometric analysis
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): Clc1ccc(-c2nnn[nH]2)cc1
InChIKey: BGKOVWIBDZMJPN-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to RPA70N (1 to 120) site1 (unknown origin) expressed in Escherichia coli BL21-DE3 cells by NMR spectroscopy
Measurement: Kd = 1850000 nM (pChEMBL 2.7300000190734863)
Descriptors: MW 180.6, ALogP 1.52, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: XOXJNDPEHAKNBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 382.37, ALogP 3.86, HBA 7, HBD 2, PSA 80.16, QED 0.7
Compound (SMILES): OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIKey: CXXHIMHTNIDPAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 368.34, ALogP 3.56, HBA 7, HBD 3, PSA 91.16, QED 0.65
Compound (SMILES): COc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1
InChIKey: ZCPTVEVIYXDFQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 366.37, ALogP 4.68, HBA 6, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: IUEXHNTZDWOAIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.37, ALogP 4.16, HBA 6, HBD 2, PSA 70.93, QED 0.73
Compound (SMILES): Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(=O)NCCO)c3)ccc21
InChIKey: DMCSEJJVWUBBBX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 482.34, ALogP 3.99, HBA 7, HBD 3, PSA 101.3, QED 0.37
Compound (SMILES): CCCC1CCCCN1C(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: XTXUJHNEHHATPI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 548.49, ALogP 7.06, HBA 6, HBD 1, PSA 72.28, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIKey: IZEKXRNALORAHP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.34, ALogP 4.97, HBA 6, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCCc1ccccc1
InChIKey: NJDNYPJEXDZZKT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 313.4, ALogP 2.01, HBA 3, HBD 4, PSA 93.66, QED 0.34
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCCCc1ccccc1
InChIKey: CSAKAHRWRJLYBQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 327.43, ALogP 2.4, HBA 3, HBD 4, PSA 93.66, QED 0.32
Compound (SMILES): CC(C(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: AFTLSANLJDCKNX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 305.43, ALogP 2.2, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): CC(CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)C1CCCCC1
InChIKey: BMUUWLQTYRICEF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 277.37, ALogP 1.56, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC1CCCCC1
InChIKey: GRHNPETZKNATKG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.4, ALogP 1.95, HBA 3, HBD 4, PSA 93.66, QED 0.37
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1
InChIKey: PXEWZGVZHBQFDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.65, ALogP 4.58, HBA 7, HBD 3, PSA 103.59, QED 0.33
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)N3)nc1
InChIKey: PCLVYCVVWYEUSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 448.55, ALogP 3.3, HBA 6, HBD 4, PSA 112.38, QED 0.46
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)COC(=O)N3)nc1
InChIKey: JTRXBBMHXPLEMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.54, ALogP 3.72, HBA 7, HBD 3, PSA 109.58, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)o1
InChIKey: DGTIQUVYTKPRJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 573.28, ALogP 6.6, HBA 8, HBD 0, PSA 87.45, QED 0.24
Compound (SMILES): CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)o2)CC1
InChIKey: RGSDXXQCJZKCCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 571.27, ALogP 6.35, HBA 8, HBD 0, PSA 87.45, QED 0.24
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)o2)CC1
InChIKey: SMMDQQCYEUMSNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 625.24, ALogP 6.89, HBA 8, HBD 0, PSA 87.45, QED 0.2
Compound (SMILES): Br.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1
InChIKey: HGQJZVBLNLRJSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 2.68, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): CNCCC(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: HYXMIUGYZHSSJS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCNC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: LKIPSYLMJNHCQL-RXBHZZDJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 554.65, ALogP 3.14, HBA 6, HBD 5, PSA 146.59, QED 0.26
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CKUGQYKWEJWUKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP 5.27, HBA 5, HBD 2, PSA 73.37, QED 0.46
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C2CC2)o1
InChIKey: GBGBDDBVJBHFLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.82, ALogP 7.72, HBA 5, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CO)o1
InChIKey: DIMKYPXYSFBFGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 477.78, ALogP 6.34, HBA 6, HBD 1, PSA 76.97, QED 0.37
Compound (SMILES): CC(O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BMFBEZBHZNKOEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 491.81, ALogP 6.9, HBA 6, HBD 1, PSA 76.97, QED 0.34
Compound (SMILES): COC(=O)NC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NWBHBTKCUROIPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 548.86, ALogP 7.26, HBA 7, HBD 1, PSA 95.07, QED 0.28
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(C)(C)O)o1
InChIKey: BIDIJTWRJUNRLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 505.83, ALogP 7.07, HBA 6, HBD 1, PSA 76.97, QED 0.32
Compound (SMILES): C=C(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NGQPTWABWXZNJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 487.82, ALogP 7.88, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccn2)o1
InChIKey: CTLYBRNEJKMPRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 554.87, ALogP 7.82, HBA 7, HBD 0, PSA 78.86, QED 0.21
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CCC1CCCCC1
InChIKey: QBGKYFYOFBXHFM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 305.43, ALogP 2.34, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cccn2)o1
InChIKey: OXFSTZBYJHAFAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 527.84, ALogP 7.09, HBA 7, HBD 0, PSA 74.56, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cnnn2)o1
InChIKey: OCHGJFRPNCHNPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 529.82, ALogP 5.88, HBA 9, HBD 0, PSA 100.34, QED 0.28
Compound (SMILES): Clc1ccc(-n2nc(-c3nnc(C4(c5ccccc5)CC4)o3)c(Cn3cncn3)c2-c2ccc(Br)cc2)c(Cl)c1
InChIKey: GNZRVYNDYUWMNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 633.34, ALogP 7.38, HBA 8, HBD 0, PSA 87.45, QED 0.18
Compound (SMILES): Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)o3)CC2)cc1
InChIKey: QRYWQUHGTWUBQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 647.36, ALogP 7.69, HBA 8, HBD 0, PSA 87.45, QED 0.18
Compound (SMILES): Clc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)o3)CC2)cc1
InChIKey: YNIPAVLUZDOMRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 667.78, ALogP 8.03, HBA 8, HBD 0, PSA 87.45, QED 0.17
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: NSICSOQWNRELKK-ZRLZNKEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 771.36, ALogP 5.29, HBA 10, HBD 3, PSA 168.92, QED 0.26
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCCNC(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIKey: IHXGLDBKRROHDN-NBDVMRGUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Enzymatic Assay: The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate,Â  Ac-DED(Edans)EEAbuÃ[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ã¢ Â«ke Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348].
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 785.39, ALogP 5.68, HBA 10, HBD 3, PSA 168.92, QED 0.24
Compound (SMILES): CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)COOC3)nc1
InChIKey: BRMDMXBOOXVKCO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 2.31, HBA 8, HBD 1, PSA 111.66, QED 0.57
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ncc4c3)CCNC2)cc1
InChIKey: CGANQTTYLGBMNA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): c1ccc(CC2(c3ccc4sccc4c3)CCNC2)cc1
InChIKey: VVROCSNBKQTQEO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 293.43, ALogP 4.38, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(CC2(c3cnc4[nH]ccc4c3)CCNC2)cc1
InChIKey: DQMQNSKBKIYETN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCC4C=CC=CC43)N2C1=O
InChIKey: OIRIAMGQIQWDIM-FATGPOFKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at human recombinant XIAP BIR3 protein assessed as restoration of caspase 9 activity after 60 mins
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 442.6, ALogP 2.04, HBA 4, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LLUPQAMJQLNFAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.78, ALogP 7.16, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BHZGXFWFPHVSCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 6.57 nM (pChEMBL 8.180000305175781)
Descriptors: MW 475.81, ALogP 7.41, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): CCCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: MVHCFYIGMWGABO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.83, ALogP 7.8, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): CC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JJZQJQKNDQFOJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.83, ALogP 7.97, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): COCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CJFACYWSEAVGGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 491.81, ALogP 6.99, HBA 6, HBD 0, PSA 65.97, QED 0.3
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CF)o1
InChIKey: VTEQLISOOFUJJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 479.77, ALogP 7.32, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): COC(=O)NCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VUPSSAFXLGGMSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 534.83, ALogP 6.7, HBA 7, HBD 1, PSA 95.07, QED 0.31
Compound (SMILES): CC(F)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YGBNDLCEKRHJGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.8, ALogP 7.88, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): C=Cc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KLNQKGLEGKIFKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.79, ALogP 7.49, HBA 5, HBD 0, PSA 56.74, QED 0.31
Compound (SMILES): CC(=O)OCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KSTKWABAMFGXGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 519.82, ALogP 6.91, HBA 7, HBD 0, PSA 83.04, QED 0.27
Compound (SMILES): CC(=O)SCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: FRJVQJXNLGRRHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.88, ALogP 7.63, HBA 7, HBD 0, PSA 73.81, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)o1
InChIKey: VIYOOPQBSQTYFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 486.79, ALogP 6.91, HBA 6, HBD 0, PSA 80.53, QED 0.31
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2COc2ccccc2)o1
InChIKey: JJWYUHQRMNHZAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 553.88, ALogP 8.43, HBA 6, HBD 0, PSA 65.97, QED 0.21
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ccnc2)o1
InChIKey: KMYHOEUYBAMJFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 527.84, ALogP 7.09, HBA 7, HBD 0, PSA 74.56, QED 0.24
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)o1
InChIKey: VQVCYPKTNBWXJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 528.83, ALogP 6.49, HBA 8, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ccnn2)o1
InChIKey: FVDXHPDBVCAWHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 528.83, ALogP 6.49, HBA 8, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2Cn2ncnn2)o1
InChIKey: SUTKDEUGJICEFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 529.82, ALogP 5.88, HBA 9, HBD 0, PSA 100.34, QED 0.28
Compound (SMILES): CC1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)o2)CC1
InChIKey: PWQFFQRBKLPONF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.82, ALogP 6.24, HBA 8, HBD 0, PSA 87.45, QED 0.26
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)o2)CC1
InChIKey: XMVOYUABZRDPQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.79, ALogP 6.78, HBA 8, HBD 0, PSA 87.45, QED 0.22