lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.52
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration tested against Cyclin dependant kinase 4-cyclinD1; ND: not determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.55
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4-cyclin D1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.44, ALogP 1.97, HBA 7, HBD 3, PSA 97.38, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1
InChIKey: YZVVOFLCHCBTMZ-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of [3H]glibenclamide binding to HEK293 cells co-expressing human Sulfonylurea receptor SUR1 and Inward rectifier K+ channel Kir6.2 at high affinity state with 2 mM MgATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CNCC/C=C/c1cccnc1
InChIKey: JUOSGGQXEBBCJB-GORDUTHDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 162.24, ALogP 1.7, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2 expressed in xenopus oocytes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Displacement of [3H]glibenclamide from human Kir6.2/SUR1 expressed in HEK293 cells in presence of 2 mM ATP
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.79, ALogP 2.01, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: ZIAVUCXRGWKBBY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.34, ALogP 4.53, HBA 5, HBD 1, PSA 72.56, QED 0.56
Compound (SMILES): CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
InChIKey: RTDFHOPDAYJLII-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichia coli using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.32, ALogP 4.56, HBA 4, HBD 1, PSA 63.33, QED 0.55
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: KMOIDYHHPHGHBT-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.91, ALogP 3.79, HBA 7, HBD 3, PSA 94.14, QED 0.58
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.52
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(O)nccc3c2)c2ccccc2N(C)C1=O
InChIKey: SSRHKALLHQVJPY-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 514.53, ALogP 4.35, HBA 5, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: QNLKJSGZMGMFBW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.74 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCN(C)C3=O)c2ccccc2N(C)C1=O
InChIKey: DIQKJOGLNOHTOX-CBZJRKILSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.58, ALogP 3.73, HBA 4, HBD 1, PSA 82.08, QED 0.55
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC(=O)N3)c2ccccc2N(C)C1=O
InChIKey: DVYFZHIKFCQASK-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 516.55, ALogP 3.98, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCCO3)c2ccccc2N(C)C1=O
InChIKey: OMFRRAXMRSWCKR-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 505.52, ALogP 3.87, HBA 5, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCCC3=O)c2ccccc2N(C)C1=O
InChIKey: KDLJOGLRFSSOAE-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 515.56, ALogP 4.62, HBA 4, HBD 1, PSA 78.84, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(=O)N(C)C)C1=O
InChIKey: MFCVXKOCPKDPJJ-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 562.57, ALogP 3.29, HBA 6, HBD 1, PSA 100.54, QED 0.48
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIKey: SBDBQMZCLBOJPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OC(F)(F)O3)c2ccccc2N(C)C1=O
InChIKey: WADIXAKIDBSZAJ-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 527.47, ALogP 4.42, HBA 5, HBD 1, PSA 80.23, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): COC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DJNHHASAPQZIRO-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 549.53, ALogP 3.37, HBA 7, HBD 1, PSA 106.53, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2NC1=O
InChIKey: OLFLSCYCOPOYSB-LFPIHBKWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 477.47, ALogP 3.8, HBA 5, HBD 2, PSA 89.02, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2
InChIKey: NFMFVESVKLVYJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.2, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(N)=O)C1=O
InChIKey: RXMOCYUYPYEZFP-QWXGXRTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.52, ALogP 2.68, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
InChIKey: OYXXATFJACEJGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.49, ALogP 3.4, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIKey: XVYHWQOGORTPLY-JMTKMGNOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.51, ALogP 3.2, HBA 4, HBD 2, PSA 104.86, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O
InChIKey: CFZFWNSAJHUAEM-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.52, ALogP 3.19, HBA 6, HBD 2, PSA 100.46, QED 0.5
Compound (SMILES): CC(=O)CCN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FEZIWNSYTANXFR-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.56, ALogP 4.18, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O
InChIKey: FPHRWTAZSYIACK-ODCWNRFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491.49, ALogP 3.83, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(=O)ccoc3c2)c2ccccc2N(C)C1=O
InChIKey: AHSBZPJSUYPXJE-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.52, ALogP 4.21, HBA 5, HBD 1, PSA 91.98, QED 0.43
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIKey: XJRDHPKTMGWJGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 329.36, ALogP 2.12, HBA 6, HBD 1, PSA 84.66, QED 0.81
Compound (SMILES): CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WQWFZBANPXEBCF-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 2.94, HBA 6, HBD 2, PSA 109.33, QED 0.47
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC3=O)c2ccccc2N(C)C1=O
InChIKey: IOFFAAZPTYLRCR-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.53, ALogP 4.23, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O
InChIKey: HVQJORYFWKZQOB-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.55, ALogP 3.39, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCC3)cc2C1=O
InChIKey: BCOWBMDVBZPNTD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 0, PSA 67.67, QED 0.75
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(O)c/c(=N\c4ccccc4)oc23)C(O)C1
InChIKey: BAKDMSIYUPKGBK-RELWKKBWSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 382.42, ALogP 2.56, HBA 7, HBD 4, PSA 109.66, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 393.52
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: QNLKJSGZMGMFBW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 343.38, ALogP 2.42, HBA 6, HBD 0, PSA 73.66, QED 0.78
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Oc4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: PKSFLOGCPXWJIU-MEDUHNTESA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.85, ALogP 3.43, HBA 7, HBD 3, PSA 103.37, QED 0.6
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 407.55
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: KDGMRQJYYKGVCJ-INIZCTEOSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.42, ALogP 3.32, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: CIEFWAZHWHSMGL-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#CC[Si](C)(C)C)cc2C1=O
InChIKey: QLWLWJVOROKYAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 423.59
Compound (SMILES): C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: HGJUDXDUSGEVOX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 311.34, ALogP 2.28, HBA 5, HBD 0, PSA 64.43, QED 0.82
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-CYBMUJFWSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(N4CCCCC4)oc23)C(O)C1
InChIKey: IKWXINBZQLDJSD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 374.44, ALogP 1.97, HBA 7, HBD 3, PSA 97.38, QED 0.74
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(CC)no3)ncn1-2
InChIKey: OOTAQHRUCFIGFZ-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.36, ALogP 2.37, HBA 6, HBD 0, PSA 77.05, QED 0.67
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N(C)C)cc2C1=O
InChIKey: SBDBQMZCLBOJPE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 356.43, ALogP 2.48, HBA 6, HBD 0, PSA 67.67, QED 0.77
Compound (SMILES): CCOC(=O)c1ncn2c1[C@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-GOSISDBHSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.55
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2
InChIKey: NFMFVESVKLVYJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.2, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
InChIKey: OYXXATFJACEJGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 396.49, ALogP 3.4, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIKey: XJRDHPKTMGWJGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 329.36, ALogP 2.12, HBA 6, HBD 1, PSA 84.66, QED 0.81
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCC3)cc2C1=O
InChIKey: BCOWBMDVBZPNTD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 0, PSA 67.67, QED 0.75
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: IEDCFFRFAIAYGF-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.34, ALogP 1.93, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: SNBBNIBMHQGUBE-KRWDZBQOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 393.52
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2
InChIKey: LOFKMRMDVCEZEF-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 359.39, ALogP 2.93, HBA 6, HBD 0, PSA 77.05, QED 0.66
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCN1C(=O)c1cc(Br)ccc1-2
InChIKey: XUJMJGTVTZESCM-LBPRGKRZSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.21, ALogP 2.71, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-HNNXBMFYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: KICQPTHJQWBQOI-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 2.5, HBA 6, HBD 0, PSA 77.05, QED 0.63
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
InChIKey: QBWJMTOHSYOPBE-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 331.34, ALogP 2.11, HBA 6, HBD 0, PSA 77.05, QED 0.64
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N1CCC[C@@H]1c1c(C(=O)OCC)ncn1-2
InChIKey: AGSFVTKORUUQJP-OAHLLOKOSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 335.36, ALogP 2.32, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
InChIKey: NUXNKKUXSDGYTN-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.24, ALogP 3.1, HBA 5, HBD 0, PSA 64.43, QED 0.74
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: UDLTUJYBFNCMJX-SFHVURJKSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.55