lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: HTOZHWWXFWCYGA-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.37, ALogP 3.15, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ZXOSIYOENCSTPW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.81, ALogP 4.44, HBA 4, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: CALOLERUXQBROP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 284.34, ALogP 3.5, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: ZBGLBBSOTJOVJO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 295.32, ALogP 3.06, HBA 5, HBD 1, PSA 89, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): COc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: RJAXDQYMJMBDCF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.34, ALogP 3.2, HBA 5, HBD 1, PSA 74.44, QED 0.8
Compound (SMILES): CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: DFFPNDMXOZUGLU-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 332.81, ALogP 4.49, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: ONVYPVVYNXLFQK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of full length human recombinant His-tagged CDK9/Cyclin T expressed in baculovirus expression system using Cdk7/9tide as substrate by adapta assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 304.76, ALogP 3.84, HBA 4, HBD 1, PSA 65.21, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1
InChIKey: CMEFLKIFRPLMJK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of full length human recombinant His-tagged CDK8/Cyclin C expressed in baculovirus expression system by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 318.79, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): N=C(N)NCCCC[C@@H]1NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CZKPOZZJODAYPZ-LROMGURASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alphavbeta3 (unknown origin)
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 831.98, ALogP -1.84, HBA 11, HBD 11, PSA 323.89, QED 0.05
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VPGOLQMDDFIZKL-OIBOYYEISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.52, ALogP 0.14, HBA 7, HBD 5, PSA 184.03, QED 0.22
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)NC(CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIKey: JUCUUAVAOJAIHU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIKey: PXZZTFWLAOPLPF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC
InChIKey: IRAXRQFCCSHQDX-WBVHZDCISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 447.49, ALogP 1.04, HBA 8, HBD 4, PSA 165.19, QED 0.17
Compound (SMILES): CN1CCC(NC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: UOPVVMIAMOXBRI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 258.32, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): CN1CCC(NC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: AJDXFRIXYIGSKC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 292.77, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: LVGLJCZZCVSGFW-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 332.84, ALogP 2.96, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(OC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: GVHZBCMYHZGMMR-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 259.31, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.84
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1cccc3[nH]cnc13)C2
InChIKey: NYLAIKCFWFAAIL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]-LY 278584 from rat cerebral cortex 5-hydroxytryptamine 3 receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.39, ALogP 2.31, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inverse agonist activity at GABAA alpha5beta3gamma2 in Homo sapiens (human) L(tk-) cells by patch clamp assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3/ beta-3/gamma-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q99928
Assay: Binding affinity to GABAA alpha3beta3gamma3 (unknown origin)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2
InChIKey: FEROPKNOYKURCJ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 309.8, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 213.28, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)Sc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: CNFLHWVYIFARIM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.48, ALogP 4.79, HBA 4, HBD 1, PSA 45.75, QED 0.83
Compound (SMILES): CCSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZQLRNXSQXQGVBK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.46, ALogP 4.41, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2
InChIKey: YMIKAQYPFQWUEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 292.43, ALogP 4.02, HBA 4, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1
InChIKey: AYVAVBFBOCMUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.58, ALogP 5.55, HBA 7, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1
InChIKey: QILRYFCEXLFIDS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 339.51, ALogP 4.11, HBA 6, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CSc1sc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZKLWVDUGOUOSQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.48, ALogP 4.75, HBA 5, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3ccccn3)c2C1
InChIKey: MZGKIGRVCYKVPS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-2-beta-3-gamma-2 subunits
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 333.48, ALogP 4.05, HBA 5, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-3-beta-3-gamma-2 subunits
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75