lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cccc(Cl)c3)ccc2o1
InChIKey: ARRAWZMFGXGZJA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 367.88, ALogP 5.34, HBA 3, HBD 0, PSA 33.45, QED 0.57
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c2cc1OC
InChIKey: RGAHTFBLOZYPNE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 449.89, ALogP 6.34, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4c(F)cccc4F)cc3)c2cc1OC
InChIKey: CYVPXDNOIYCAAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: SLJXLWDNADHNLA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 5.98 nM (pChEMBL 8.220000267028809)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): O=C(c1ccc2nc(N3CCN(C4CC4)CC3)ccc2c1)C1CC1
InChIKey: REZSROOERNUDJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [3H]ketanserin binding to human 5-HT2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): c1cncc(-c2cnc3ccccc3c2)c1
InChIKey: TYVWGQYBWPFUKK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC
InChIKey: LFKQSJNCVRGFCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): O=C1CC(CN2CCC(Cc3ccccc3)CC2)Cc2ccccc21
InChIKey: RCLSGLJLLLRQJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 333.48, ALogP 4.39, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4C3)CC2)cc1
InChIKey: XBTOAGKXNKAIIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 320.48, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): c1cncc(-c2ccsc2)c1
InChIKey: FQCXYANVLWAPNK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 161.23, ALogP 2.81, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): c1cncc(-c2c[nH]cn2)c1
InChIKey: YFOKBFRTGLSZLU-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1nc(-c2cccnc2)c[nH]1
InChIKey: CRTCNWBTASZQFC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3cc(F)cc(F)c3)ccc2o1
InChIKey: JSFFTMNTWAMSKS-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.08511 nM (pChEMBL 10.069999694824219)
Descriptors: MW 369.41, ALogP 4.97, HBA 3, HBD 0, PSA 33.45, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3)ccc2o1
InChIKey: PDVKXZUSXVGYMI-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 333.43, ALogP 4.69, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): c1ccc(CN2CCN(CC3COc4ccccc4C3)CC2)cc1
InChIKey: QDCUYFUPXSPBMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 322.45, ALogP 3.06, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C#N)c3)ccc2o1
InChIKey: WWEXCCZITRBBJR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): Fc1ccc(-c2ccsc2)cn1
InChIKey: UJFDLQZAPFUWOD-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 179.22, ALogP 2.95, HBA 2, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): COc1ccc(-c2ccsc2)cn1
InChIKey: SZZPJMXTZGLMHG-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 191.25, ALogP 2.82, HBA 3, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
InChIKey: UXTFWAJYDNDQIT-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 638.88, ALogP 7, HBA 6, HBD 5, PSA 104.9, QED 0.04
Compound (SMILES): COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIKey: SUIMARUJTPHLCU-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 605.85, ALogP 5.94, HBA 6, HBD 3, PSA 83.66, QED 0.06
Compound (SMILES): O=C(Nc1nccs1)c1ncsc1CCc1ccccc1
InChIKey: ORVKVXDJIHVRSH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 315.42, ALogP 3.64, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(CN1CCCCC1)Nc1scnc1C(=O)Nc1nccs1
InChIKey: YSDROGRUJBHEBM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration required against Saccharomyces cerevisiae MetAP1 (330 nM) 
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 351.46, ALogP 2.28, HBA 7, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)c2cc1OC
InChIKey: XPTCORXIXMSWEG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha in cell-intact assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 485.87, ALogP 6.62, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)C4CC4)cc3)ccc2o1
InChIKey: POAWKGPFNHDXRG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 373.5, ALogP 5.72, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)c(F)c4)cc3)c2cc1OC
InChIKey: HJSPWWLBAHRSAY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 451.43, ALogP 5.97, HBA 5, HBD 2, PSA 81.71, QED 0.38
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)s1
InChIKey: HRTKQHILWNVFIX-KPKJPENVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 204.25, ALogP 2.62, HBA 4, HBD 1, PSA 45.48, QED 0.46
Compound (SMILES): O/N=C/c1ccc(-c2cccnc2)o1
InChIKey: NJFOVAJRFITZIG-KPKJPENVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 188.19, ALogP 2.15, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): O/N=C\c1ccc(-c2cccnc2)o1
InChIKey: NJFOVAJRFITZIG-GHXNOFRVSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 188.19, ALogP 2.15, HBA 4, HBD 1, PSA 58.62, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIKey: AZWATKGVDUSMSO-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 347.46, ALogP 5.33, HBA 3, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1
InChIKey: YANFQSPNBDHUOP-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2138 nM (pChEMBL 9.670000076293945)
Descriptors: MW 347.46, ALogP 5, HBA 3, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): COc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1
InChIKey: ZGSUVVWUSJSBAJ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 363.46, ALogP 4.7, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): Cc1cscc1-c1cccnc1
InChIKey: RRFCTHIOMKUJRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in enzyme-mediated testosterone 6-hydroxylation in presence of NADPH-generating system, G6P and G6P dehydrogenase
Measurement: IC50 < 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 175.26, ALogP 3.12, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cc1cscc1-c1ccc(F)nc1
InChIKey: KEERDUCTIKTUOE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration value against human cytochrome P-450 2A6
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 193.25, ALogP 3.26, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=C1c2ccccc2OCC1CN1CCC(Cc2ccccc2)CC1
InChIKey: ODWZSCLUZWGCOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 335.45, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=c1c(CN2CCC(Cc3ccccc3)CC2)coc2ccccc12
InChIKey: WZWRAAKVOATXPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 333.43, ALogP 4.25, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C(C)(C)O)c3)ccc2o1
InChIKey: CIPPJHOVCBGSOP-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 363.5, ALogP 5.35, HBA 3, HBD 1, PSA 36.61, QED 0.66
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c2cc1OC
InChIKey: URESLPMFUBHALD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.89, ALogP 6.34, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): O=C1CC(CN2CCN(Cc3ccccc3)CC2)Cc2ccccc21
InChIKey: CXIPMENSBSJLHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 334.46, ALogP 3.25, HBA 3, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: AJZBPCAHQHCXMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidine
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 322.45, ALogP 3.2, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: KFHYZKCRXNRKRC-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3F)ccc2o1
InChIKey: WRJKIXYAASDVFO-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing human histamine H3 receptor
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 351.42, ALogP 4.83, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3F)c2cc1OC
InChIKey: NZYLXYBIWNIAGH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor alpha in cell-intact assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.42, ALogP 6.11, HBA 5, HBD 2, PSA 81.71, QED 0.36
Compound (SMILES): O=c1cc(N2CCOCC2)oc2cc3ccccc3cc12
InChIKey: FKURMCWOGPDJSJ-UHFFFAOYSA-N
Target: DNA-PK/Ku70/Ku85 (PROTEIN COMPLEX), Homo sapiens
UniProt: P12956
Assay: Inhibition of human DNA-PK/Ku70/Ku85 using EPPLSQEAFADLWKK as substrate by HTRF assay relative to control
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): Ic1cncc(C2CC3CCC2N3)c1
InChIKey: IVUVTGPUTWVVQB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 300.14, ALogP 2.29, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Nc1cncc(C2CC3CCC2N3)c1
InChIKey: NGZSDCWNZXUZGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 189.26, ALogP 1.27, HBA 3, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): C=Cc1cncc(C2CC3CCC2N3)c1
InChIKey: QSTBNXJNILHTMI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Fc1cncc(C2CC3CCC2N3)c1
InChIKey: ZSOIHXILUCIPIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): Clc1cncc(C2CC3CCC2N3)c1
InChIKey: CYWXRIUWSBKQSY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): Brc1cncc(C2CC3CCC2N3)c1
InChIKey: NTQZVJCHQHEOTG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.83
Compound (SMILES): C#Cc1cncc(C2CC3CCC2N3)c1
InChIKey: LHXSTKICBBCVNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 198.27, ALogP 1.67, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CN1C2CCC1C(c1cncc(I)c1)C2
InChIKey: XHANNERZOZVNJM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 314.17, ALogP 2.64, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): O=C(O)CCn1ccc2cc(OCCCNc3ccccn3)ccc21
InChIKey: AJDOOWNOWOSWPT-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 3.39, HBA 5, HBD 2, PSA 76.38, QED 0.58
Compound (SMILES): CNc1cccc(CCOc2ccc3c(ccn3CCC(=O)O)c2)n1
InChIKey: NNZBVLNVFSQLGP-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.4, ALogP 3.17, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)csc3c2)n1
InChIKey: YJJAVNJAKKVPJI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.45, ALogP 3.98, HBA 5, HBD 2, PSA 71.45, QED 0.64
Compound (SMILES): CNc1cccc(CCOc2ccc3c(CCC(=O)O)coc3c2)n1
InChIKey: XXGGOJFTDMPZAG-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of human alphaV-beta3 integrin binding in ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 2, PSA 84.59, QED 0.65
Compound (SMILES): CCCc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: OJVFFZLXISLIFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 425.54, ALogP 5.47, HBA 6, HBD 0, PSA 65.2, QED 0.41
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cnccn5)nn23)C2CCC4CC2)cc1
InChIKey: PCRRXYJDKILUID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): COc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YJZXOHGTXJWCGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: YZRXMMCBUVDBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): Cc1cccc(CCCOc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: HWWJCYIYBBEGDP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.54, ALogP 5.26, HBA 6, HBD 0, PSA 65.2, QED 0.39
Compound (SMILES): CN1CCCCC1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: ATSQUXDTANOYQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.53, ALogP 4.41, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): N#Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: WRZBXBIKXIYAGJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48
Compound (SMILES): OCCCCOc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: MAZZBGKHYOJFSH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 364.45, ALogP 3.7, HBA 6, HBD 1, PSA 72.54, QED 0.68
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: SNVZCVVNVLIROS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.46, ALogP 3.86, HBA 7, HBD 0, PSA 70.13, QED 0.53
Compound (SMILES): COCCOc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: QGOAGGOYLMIFPI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.53, ALogP 4.55, HBA 8, HBD 0, PSA 83.66, QED 0.36
Compound (SMILES): Cc1ccc(C)c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: FLTOAJWVMNMXMX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: GWZLKOYBOFFDEB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.47, ALogP 4.22, HBA 7, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): Fc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: SEUKIVWIQMZCJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 401.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): CCO[n+]1ccccc1Oc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: WAHPCLQLMAMVBF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 4.07, HBA 6, HBD 0, PSA 65.42, QED 0.46
Compound (SMILES): CN1CCCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)C1
InChIKey: UPXSOIKTRIGNGR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.53, ALogP 4.27, HBA 6, HBD 0, PSA 55.55, QED 0.65
Compound (SMILES): OCc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: UVGSGGRQOUHBMK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.49, ALogP 4.62, HBA 6, HBD 1, PSA 72.54, QED 0.52
Compound (SMILES): OCC1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)CC1
InChIKey: DXCKAYBKZBTPNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.54, ALogP 4.72, HBA 6, HBD 1, PSA 72.54, QED 0.65
Compound (SMILES): COc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1
InChIKey: HOXKKBLQXUBSEI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): Cc1c[nH]c(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: ZAKVPALBELHKFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 386.46, ALogP 4.16, HBA 6, HBD 1, PSA 80.99, QED 0.57
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OCC5CC5)nn23)C2CCC4CC2)cc1
InChIKey: SJAGJFDQMIAULO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 453.55, ALogP 5.31, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): Cc1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c(C)c1
InChIKey: YWVNAIWRDXBOOS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 411.51, ALogP 5.14, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIKey: QCQSTOYKSWTFNN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.89, ALogP 4.57, HBA 7, HBD 0, PSA 78.09, QED 0.48
Compound (SMILES): c1ccc(COc2nn3c(-c4cccnc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: OGZWYHFVQMYPED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(COc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: YVIVUMAFAKNWHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): O=C1CCC(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)N1
InChIKey: RKSUNQHPGFRQHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.46, ALogP 3.2, HBA 6, HBD 1, PSA 81.41, QED 0.74
Compound (SMILES): c1ccc(COc2nn3c(-c4ccco4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: JXOQKLKYTBKPPQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.42, ALogP 4.11, HBA 7, HBD 0, PSA 78.34, QED 0.54
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccncc5)nn23)C2CCC4CC2)cc1
InChIKey: VJXWQJKLMZXRCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.45, ALogP 4.52, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccc5OC5CCC5)nn23)C2CCC4CC2)cc1
InChIKey: MVRQEXCODUMJFZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.55, ALogP 5.45, HBA 7, HBD 0, PSA 74.43, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: KUZLDKPQBCXMLJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): c1ccc(COc2nn3c(-c4ccncc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QLJXPWQJEPOAOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(CNc5ccccn5)nn23)C2CCC4CC2)cc1
InChIKey: XFDZWDLPGVQUIX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 4.55, HBA 6, HBD 1, PSA 68, QED 0.56
Compound (SMILES): CN(C)C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: IPXNFQNXWOFDQD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.45, ALogP 3.01, HBA 6, HBD 0, PSA 72.62, QED 0.7
Compound (SMILES): Cc1csc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)n1
InChIKey: CMQFHJOZZOTDIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.5, ALogP 4.29, HBA 8, HBD 0, PSA 78.09, QED 0.51
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: YKKWBLSUYZOORV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2cccnc2COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: FVLVVJPWTSTRCM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.58, ALogP 6.1, HBA 7, HBD 0, PSA 74.43, QED 0.28
Compound (SMILES): Cc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1
InChIKey: FDVMNGFCCNFSLC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(COc2nn3c(-c4ccsc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: QAXDJUNLAJMPAE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.48, ALogP 4.58, HBA 7, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): O=C(Nc1ccccn1)c1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: LHPXSAXOPUBKSO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.19, HBA 6, HBD 1, PSA 85.07, QED 0.56
Compound (SMILES): O=C(COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1)N1CCCC1
InChIKey: LDPMPCNDVKFVIW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.49, ALogP 3.55, HBA 6, HBD 0, PSA 72.62, QED 0.67
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: CBAXLHGEEASOPH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 347.42, ALogP 3.73, HBA 6, HBD 0, PSA 65.2, QED 0.72
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1
InChIKey: RAKFHCHZUYRJKQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5cccnn5)nn23)C2CCC4CC2)cc1
InChIKey: PZIQTZQOFYKORR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCn5cccn5)nn23)C2CCC4CC2)cc1
InChIKey: VYRDWGGXTHOMJX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.43, ALogP 3.78, HBA 7, HBD 0, PSA 70.13, QED 0.55
Compound (SMILES): Oc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: OQGDCKIEROUABZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.45, ALogP 4.23, HBA 7, HBD 1, PSA 85.43, QED 0.55
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: SBWJTKFIQNCGTE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 5.13, HBA 5, HBD 0, PSA 52.31, QED 0.49
Compound (SMILES): CN(C(=O)COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1)c1ccccc1
InChIKey: ZRZOZCBSSVQEGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 439.52, ALogP 4.59, HBA 6, HBD 0, PSA 72.62, QED 0.45
Compound (SMILES): Cc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1
InChIKey: JDBPBOLDVHXIDJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(Oc5cccnc5)nn23)C2CCC4CC2)cc1
InChIKey: ZTIASORFYBCQED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 4.73, HBA 6, HBD 0, PSA 65.2, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)cc1
InChIKey: NTYGGXISAIGDQA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 466.46, ALogP 6.02, HBA 6, HBD 0, PSA 61.54, QED 0.36
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: WWDXVOFHKJTAKM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ncccn5)nn23)C2CCC4CC2)cc1
InChIKey: GZPJZUILYCOUHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.44, ALogP 3.92, HBA 7, HBD 0, PSA 78.09, QED 0.53
Compound (SMILES): c1ccc(COc2nn3c(N4CCOCC4)nnc3c3c2C2CCC3CC2)nc1
InChIKey: BBCTXYKYQHGQLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 2.69, HBA 8, HBD 0, PSA 77.67, QED 0.68
Compound (SMILES): Cc1cc(C)n(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: JOHKRJNYKDHTID-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.49, ALogP 4.4, HBA 7, HBD 0, PSA 70.13, QED 0.51
Compound (SMILES): COc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: HJNOESUOZGNLKO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.48, ALogP 4.53, HBA 7, HBD 0, PSA 74.43, QED 0.48
Compound (SMILES): N#Cc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIKey: GSJSXDQXHDAYLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.48, ALogP 5, HBA 6, HBD 0, PSA 76.1, QED 0.48