lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: DSTVUBPAEXKNMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.37, ALogP 3.37, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: RMFRINBLHMRFLI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 377.41, ALogP 4.4, HBA 6, HBD 0, PSA 76.1, QED 0.46
Compound (SMILES): COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: AAZYXOJZFFSUBA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: FWZBUGMDRBQDHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCNCC4)nn23)cc1
InChIKey: BPPPQWRMTWGDJW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: ZLMXJIGMRPRGMM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1
InChIKey: KRDSLYOCDNHTQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: UWXAQZGCSSYTJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
InChIKey: OLKUNPKISSHQBO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCCC4CC2)cc1
InChIKey: XXVQXGKSBMSCHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.48, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCCC4)cc1
InChIKey: FWKHOJIWABTESL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 371.44, ALogP 4.03, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): NC[C@H](CC(=O)O)c1ccc(F)cc1
InChIKey: QWHXHLDNSXLAPX-QMMMGPOBSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 197.21, ALogP 1.34, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant full length human CDK5/p25 expressed in bacteria using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1
InChIKey: ZATLFCSNKBMFBH-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.56, ALogP 2.21, HBA 9, HBD 4, PSA 151.13, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2
InChIKey: JDAGFAQRQYOYIN-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 546.58, ALogP 2.55, HBA 10, HBD 4, PSA 156.7, QED 0.3
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1
InChIKey: ZFIVYUYYCMBCTR-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.01, ALogP 2.87, HBA 9, HBD 4, PSA 151.13, QED 0.31
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-PXNSSMCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIKey: KCPOMQGFJBTQPI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta3 integrin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.51, ALogP 4.54, HBA 3, HBD 2, PSA 86.29, QED 0.48
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Binding affinity for alpha IIb beta3 integrin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: DHLKXUDAGRMGLV-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 494.53, ALogP 2.39, HBA 8, HBD 4, PSA 138.24, QED 0.36
Compound (SMILES): CCc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: XGBKKOOTEJXBQX-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 508.55, ALogP 2.64, HBA 8, HBD 4, PSA 138.24, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: RYILTXKXDOUWET-ZYZRXSCRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 2.34, HBA 6, HBD 3, PSA 124.52, QED 0.52
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: HJLTYUKBSRWJDT-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 591.04, ALogP 4.4, HBA 8, HBD 4, PSA 138.24, QED 0.21
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: PLPDPJUYPOKPOK-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 520.57, ALogP 2.96, HBA 8, HBD 4, PSA 138.24, QED 0.32
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCC2
InChIKey: URFXLBUFCLGJGX-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 579.06, ALogP 3.41, HBA 9, HBD 4, PSA 147.47, QED 0.28
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cnc2ccccc2c1
InChIKey: KZUKILQARHOBHB-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.07, ALogP 4.02, HBA 9, HBD 4, PSA 151.13, QED 0.22
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1
InChIKey: FRCHUTQNZCVLPJ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 555.01, ALogP 3.61, HBA 8, HBD 4, PSA 138.24, QED 0.3
Compound (SMILES): CCc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: SBCGXWVXJMEADV-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 543, ALogP 3.3, HBA 8, HBD 4, PSA 138.24, QED 0.31
Compound (SMILES): Cc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: ASSOJPJBNSNTEH-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.97, ALogP 3.04, HBA 8, HBD 4, PSA 138.24, QED 0.33
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cc1cccc(CCc2ccc3c(n2)NCCC3)c1)c1cccnc1
InChIKey: ZFAFRTHFBFICQH-QHCPKHFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 444.54, ALogP 3.49, HBA 5, HBD 3, PSA 104.21, QED 0.47
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIKey: BHDLQEOXHBGVFT-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 1.61, HBA 6, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccsc4)nn23)cc1
InChIKey: WEDYAXJXVWGXMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: UXZWCMZNERUUGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Fc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: OKGJPMZATLJSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 371.38, ALogP 4.06, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NOJDWMFLLITOEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.34, ALogP 2.81, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCCCC4)nn23)cc1
InChIKey: BKRXHJILYBHJGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccoc4)nn23)cc1
InChIKey: YBHLQPIYKPUFSS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NEOJJVVOYKDEHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.31, ALogP 2.56, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1ccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c2c1
InChIKey: YBHYYGMWUGITQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c12
InChIKey: NURMFSYNABAOFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: PMFGUFKMTACZHR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(Cc2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: CEKLYQQZGFQPAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.41, ALogP 3.84, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnc4)nn23)cc1
InChIKey: QJBCFALTTSBEEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: CWUDXTOMSGYZBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: LDSZEQFXAQLMOV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): c1ccc(CCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: GDQHTINQBXUUJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ZSWDNCJKCGDTKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): Clc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: IUABIMIVYIMTEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)nc1
InChIKey: IVVHFTRDYKTGCC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
InChIKey: VXVLSQVFRWSMKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Clc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: GXLMDLJKUOQUDD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
InChIKey: NLKNPWNNYCYNKB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.49, ALogP 3.91, HBA 6, HBD 0, PSA 74.39, QED 0.42
Compound (SMILES): CC(Oc1nn2c(-c3ccccc3)nnc2c2ccccc12)c1ccccn1
InChIKey: IUQSZUWRMNDZII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.41, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CHMFFBQMSYJXTP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: IBPJOIOGTFGBRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(C4CC4)nnc3c3ccccc23)n1
InChIKey: OBPPXGLDCMXNDT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 331.38, ALogP 3.44, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): c1ccc(COc2nn3c(C4CC4)nnc3c3ccccc23)nc1
InChIKey: DZPQKPSHACGLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 317.35, ALogP 3.13, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCC4)cc1
InChIKey: ZPSBXQBYCQOCEU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.42, ALogP 3.64, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): Cc1cccc2c1c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: YBDWNOIXXLVZJU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccco4)nn23)cc1
InChIKey: YXMJFMIXRKCUHW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccs4)nn23)cc1
InChIKey: IKQBVJXRVSTRPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c(OCc1ccccn1)nn1c(-c3ccccc3)nnc21
InChIKey: VJMXGRAYTDRKAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: QZDWWRKBDPYMIP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: CEEIIGPEJDLELP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
InChIKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.4, ALogP 3.25, HBA 3, HBD 0, PSA 37.61, QED 0.74
Compound (SMILES): CN(C)Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: QUZHRQSFJYFDCO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 334.38, ALogP 2.31, HBA 7, HBD 0, PSA 68.44, QED 0.56
Compound (SMILES): c1ccc(COc2nn3c(C4CCC4)nnc3c3ccccc23)nc1
InChIKey: IDTSXEWVFBEMPN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.38, ALogP 3.52, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): COc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ATCGGRVKBBGEQY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: YCQFFXDKKZNVEE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): c1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: IFBAGWIMPPBASO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.4, ALogP 4.52, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCCc4ccccn4)nn23)cc1
InChIKey: RTHSDLLYNWWMSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.41, ALogP 3.96, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIKey: HOQUSTXYXSUJDG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIKey: ABIRJSXDDHUMAD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.77, HBA 6, HBD 0, PSA 61.42, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnn4)nn23)cc1
InChIKey: RUOVJURXWIHZPL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIKey: RGDHMJMNRYQXCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): C=Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: VXDPUKHUSNJVCJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 303.32, ALogP 2.89, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): CC(C)(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: CFYASTOPBBPUEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.39, ALogP 3.55, HBA 6, HBD 0, PSA 65.2, QED 0.57
Compound (SMILES): CC(C)c1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: DSTVUBPAEXKNMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 319.37, ALogP 3.37, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: RMFRINBLHMRFLI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.41, ALogP 4.4, HBA 6, HBD 0, PSA 76.1, QED 0.46
Compound (SMILES): COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: AAZYXOJZFFSUBA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1
InChIKey: FWZBUGMDRBQDHJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCNCC4)nn23)cc1
InChIKey: BPPPQWRMTWGDJW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: ZLMXJIGMRPRGMM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 319.37, ALogP 3.2, HBA 6, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1
InChIKey: KRDSLYOCDNHTQW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 382.42, ALogP 4.53, HBA 6, HBD 0, PSA 61.54, QED 0.45
Compound (SMILES): Cn1ccnc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: UWXAQZGCSSYTJL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 356.39, ALogP 3.26, HBA 7, HBD 0, PSA 70.13, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cnccn4)nn23)cc1
InChIKey: OLKUNPKISSHQBO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.37, ALogP 3.31, HBA 7, HBD 0, PSA 78.09, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCCC4CC2)cc1
InChIKey: XXVQXGKSBMSCHX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.48, ALogP 4.91, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)CCCCC4)cc1
InChIKey: FWKHOJIWABTESL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.44, ALogP 4.03, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XGISVNPAZQTTIQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDK2/cyclin A using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.38, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-PXNSSMCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 integrin
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIKey: KCPOMQGFJBTQPI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 439.51, ALogP 4.54, HBA 3, HBD 2, PSA 86.29, QED 0.48
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): O=C(O)C[C@H](NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cccnc1
InChIKey: BHDLQEOXHBGVFT-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 425.49, ALogP 1.61, HBA 6, HBD 4, PSA 133.31, QED 0.45
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccsc4)nn23)cc1
InChIKey: WEDYAXJXVWGXMB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.43, ALogP 4.59, HBA 6, HBD 0, PSA 52.31, QED 0.47
Compound (SMILES): c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: UXZWCMZNERUUGD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 338.37, ALogP 4.74, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): Fc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: OKGJPMZATLJSGV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 371.38, ALogP 4.06, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NOJDWMFLLITOEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 305.34, ALogP 2.81, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCC4CCCCC4)nn23)cc1
InChIKey: BKRXHJILYBHJGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 4.9, HBA 5, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4ccoc4)nn23)cc1
InChIKey: YBHLQPIYKPUFSS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 342.36, ALogP 4.12, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): Cc1nnc2c3ccccc3c(OCc3ccccn3)nn12
InChIKey: NEOJJVVOYKDEHZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.31, ALogP 2.56, HBA 6, HBD 0, PSA 65.2, QED 0.58
Compound (SMILES): Cc1ccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c2c1
InChIKey: YBHYYGMWUGITQS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc2c(OCc3ccccn3)nn3c(-c4ccccc4)nnc3c12
InChIKey: NURMFSYNABAOFU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2
InChIKey: YKYOQIXTECBVBB-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 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 341.37, ALogP 2.35, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: PMFGUFKMTACZHR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): c1ccc(Cc2nnc3c4ccccc4c(OCc4ccccn4)nn23)cc1
InChIKey: CEKLYQQZGFQPAC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.41, ALogP 3.84, HBA 6, HBD 0, PSA 65.2, QED 0.47
Compound (SMILES): c1ccc(-c2nnc3c4ccccc4c(OCc4cccnc4)nn23)cc1
InChIKey: QJBCFALTTSBEEO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1ccc(CSc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: CWUDXTOMSGYZBT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.46, ALogP 5.24, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: LDSZEQFXAQLMOV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 380.45, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): c1ccc(CCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: GDQHTINQBXUUJK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 366.42, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)c1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: ZSWDNCJKCGDTKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 4.58, HBA 5, HBD 0, PSA 46.32, QED 0.47
Compound (SMILES): Clc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: IUABIMIVYIMTEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.84, ALogP 5.18, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O
InChIKey: USPFJPDEADLGIG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence of 50% human serum.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.49, ALogP 3.96, HBA 6, HBD 1, PSA 83.18, QED 0.45
Compound (SMILES): Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)nc1
InChIKey: IVVHFTRDYKTGCC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)n1
InChIKey: VXVLSQVFRWSMKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.41, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.48