lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: OXGUCUVFOIWWQJ-JHPRLSDPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity to Rattus norvegicus (rat) alpha2B receptor isolated from neonatal lung
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta assessed as inhibition of phenylephrine-indued contraction
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegicus (rat) aorta assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to Homo sapiens (human) alpha2A receptor
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC[C@H]2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-CYBMUJFWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B adrenoreceptor in Rattus norvegicus (rat) spleen assessed as inhibition of phenylephrine-indued contraction
Measurement: Kd = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Competitive antagonist activity at alpha1A adrenergic receptor in Rattus norvegicus (rat) vas deferens assessed as inhibition of (-)-noradrenaline-induced contraction
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Agonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic receptor
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): Br.CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: LRFLWCZMTGTUEP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A
Measurement: EC50 = 134.67 nM (pChEMBL 6.869999885559082)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic receptor
Measurement: Ki = 0.1349 nM (pChEMBL 9.869999885559082)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: XBRXTUGRUXGBPX-IRXDYDNUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 437.5, ALogP 3.1, HBA 8, HBD 1, PSA 106.95, QED 0.66
Compound (SMILES): CN(C)CCOc1cccc([N+](=O)[O-])c1
InChIKey: RFYYSGPYUDWKDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 210.23, ALogP 1.54, HBA 4, HBD 0, PSA 55.61, QED 0.55
Compound (SMILES): CN(C)CCOc1cccc(O)c1
InChIKey: BPLAMHAAABHMPB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 181.24, ALogP 1.33, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CC(C)N(CCOc1cccnc1)C(C)C
InChIKey: NPHMOOZIRDEOJB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic acetylcholine receptor expressed in Homo sapiens (human) SH-EP1 cells after 2.5 min by scintillation counting
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.33, ALogP 2.58, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): Oc1cccc(OC[C@@H]2CC3CCN2CC3)c1
InChIKey: HSTBEKFBYFHTES-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nicotinic acetylcholine receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 233.31, ALogP 2.26, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cccc(OC[C@@H]2CC3CCN2CC3)c1
InChIKey: XQZOCCXVRTXGTP-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nicotinic acetylcholine receptor (unknown origin)
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 262.31, ALogP 2.46, HBA 4, HBD 0, PSA 55.61, QED 0.62
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2OC(=O)C(O)=C2Br)cc1
InChIKey: ABGOQIOEUGAQMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.25, ALogP 4.31, HBA 6, HBD 1, PSA 73.58, QED 0.63
Compound (SMILES): O=C1OC(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)C(Br)=C1O
InChIKey: QENDVUIVHWBMIS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.12, ALogP 5.06, HBA 5, HBD 1, PSA 64.35, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1Cl
InChIKey: AGOYWODTYODLQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.73, ALogP 3.1, HBA 5, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): O=C1OC(c2ccccc2)C(I)=C1O
InChIKey: LUANBABFMMSKFW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.07, ALogP 2.49, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)C(I)=C1O
InChIKey: ASWVUBIYGLKWET-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.51, ALogP 3.14, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): COc1ccc(C2OC(=O)C(O)=C2I)cc1OC
InChIKey: BYZVKXIQVXRFPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.12, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C1OC(=O)C(O)=C1I
InChIKey: LGUVWCYYKPCYEX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.18, ALogP 3.29, HBA 5, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): O=C(COC1=C(Br)C(c2ccccc2)OC1=O)NCc1ccccc1
InChIKey: BWXQNUWCXQDYRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.24, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C(Cl)=C/c1ccc(Cl)cc1
InChIKey: VWELMHXLCFMUOP-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.17, ALogP 4.31, HBA 2, HBD 1, PSA 45.75, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccccc1
InChIKey: RFINOCWTUMSGRQ-BENRWUELSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C(I)=C/c1ccc(Cl)cc1
InChIKey: UCBQZYDPQGBLQV-XFXZXTDPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.63, ALogP 4.51, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C(\I)c1nc2ccccc2[nH]c1=O
InChIKey: DZARPTOTPPDCGP-ATVHPVEESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.3, ALogP 4.66, HBA 4, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): O=C(O)/C(Br)=C/c1ccc(Cl)cc1
InChIKey: DDYJDDDXFYJNDR-YVMONPNESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.5, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=C(\Br)C(=O)O
InChIKey: SVMJNGRJHKTKHA-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.17, ALogP 3.31, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): O=C(O)/C(Br)=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: MMFCBZHUFRJIDR-YBEGLDIGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.11, ALogP 5.12, HBA 3, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: FQCZPVVYSKVTSQ-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 3.21, HBA 4, HBD 1, PSA 72.19, QED 0.58
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)C(=O)O)cc1
InChIKey: QFLUBNKJEUXJPI-FMIVXFBMSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 3.21, HBA 5, HBD 1, PSA 81.42, QED 0.55
Compound (SMILES): O=C(O)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: OWNDCLQUQXLRLL-DHZHZOJOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.23, ALogP 3.97, HBA 4, HBD 1, PSA 72.19, QED 0.52
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 461.52
Compound (SMILES): COc1ccc(C2OC(=O)C(O)=C2I)cc1OC
InChIKey: BYZVKXIQVXRFPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.12, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: LUDMNXOOXWWZDU-FQEVSTJZSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.49, ALogP 4.79, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3cccs3)ccc1-2
InChIKey: OOAXMNBBGAIJCT-KRWDZBQOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.52, ALogP 4.85, HBA 6, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: WAPAOOACIDZLKD-KRWDZBQOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 405.45, ALogP 4.38, HBA 6, HBD 0, PSA 77.57, QED 0.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YIIKQLCKNDAHHQ-INIZCTEOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.43, ALogP 3.76, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: KNZNHUNBVIKNJP-INIZCTEOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 363.42, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: FCBAIIQUIRAZRU-IBGZPJMESA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.6
Compound (SMILES): CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.29, ALogP 3.88, HBA 5, HBD 0, PSA 64.43, QED 0.66
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: RRHVEVXCJTVPTQ-KRWDZBQOSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 461.52
Compound (SMILES): COc1ccc(C2OC(=O)C(O)=C2I)cc1OC
InChIKey: BYZVKXIQVXRFPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.12, ALogP 2.51, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccccc3)ccc1-2
InChIKey: GZFUZKBKBLJQLQ-SFHVURJKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 441.41, ALogP 4.55, HBA 5, HBD 0, PSA 64.43, QED 0.56
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
InChIKey: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.37, ALogP 4.14, HBA 6, HBD 0, PSA 77.57, QED 0.58
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2
InChIKey: CRYMDEDOGKKRIT-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.31, ALogP 2.88, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: DLEWDNHPWLPKDJ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.35, ALogP 3.53, HBA 5, HBD 0, PSA 64.43, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC(F)(F)F)ncn1-2
InChIKey: HARMZUHRUKGCNG-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.33, ALogP 2.86, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: YTTJSPTYQMWSNO-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.21, ALogP 3.64, HBA 5, HBD 0, PSA 64.43, QED 0.66