lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)c1
InChIKey: JAXUEOKMIODUOS-DLFZDVPBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 661.78, ALogP 5.71, HBA 10, HBD 3, PSA 162.18, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIKey: KOLZRJYVOYSZGO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 484.6, ALogP 5.47, HBA 6, HBD 3, PSA 98.5, QED 0.28
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(C)=O)c2)ccc1OC(C)C
InChIKey: UKRTUGXKHNJCBG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 541.65, ALogP 5.43, HBA 7, HBD 4, PSA 127.6, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NS(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: VHOFWOMEJCOQHS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 578.7, ALogP 4.09, HBA 8, HBD 5, PSA 170.69, QED 0.17
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(S(N)(=O)=O)c2)ccc1OC(C)C
InChIKey: SPHDBMSKHYVTNQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.68, ALogP 4.12, HBA 8, HBD 4, PSA 158.66, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(NC(=O)OC)c2)ccc1OC(C)C
InChIKey: BWEOJIQOGIMVLP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 557.65, ALogP 5.65, HBA 8, HBD 4, PSA 136.83, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(O)c2)ccc1OC(C)C
InChIKey: PTSNBKYZXGMEJT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.6, ALogP 5.18, HBA 7, HBD 4, PSA 118.73, QED 0.24
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIKey: SJFLHRNGOLSFPU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.62, ALogP 5.05, HBA 7, HBD 4, PSA 124.52, QED 0.22
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Integrin alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P56199
Assay: Antagonist activity at integrin alpha1beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: USOOWRCOYYNZPU-LXVLQKCJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRMMDRYFJOUBOL-OLSVQSNTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.58, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]cn2)n1
InChIKey: FDERZHYNJLKECH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 233.28, ALogP 0.98, HBA 5, HBD 3, PSA 78.76, QED 0.68
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]c(-c3ccccc3)n2)n1
InChIKey: FOOVFCLLKVNCPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
InChIKey: WKMUEHICTZESCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1c[nH]c(-c2ccccc2)n1
InChIKey: DPISUGVHZBSEIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cn(Cc2ccccc2)c(-c2ccccc2)n1
InChIKey: CXNUOOTVTMVRCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: BBKJERLRZBPKAC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.82, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(OC(F)F)c1
InChIKey: DRZALQOLHALGMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 311.72, ALogP 4.12, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: MTLMZCZRKSZHMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SZIRHJGXOWJXHP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)cc1
InChIKey: FMDJWILQDZOIJD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(Cl)c1
InChIKey: GYLKRIVTRMDYQY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIKey: HTHVHCRUUPPVKH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 313.71, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: LJJYYLQQWXVYCC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.74, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Br)cc1S(=O)(=O)N(C)C
InChIKey: WNENMVAJKIKCFD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 411.32, ALogP 3.19, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: RGNMBDJXFAUEJV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.84, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: ZQHMWVMYWRKPGW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.42, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C
InChIKey: RSVUXIBHANUPFG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 333.41, ALogP 2.89, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
InChIKey: XSQDVJOFONQLSQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl
InChIKey: FEGDABVRKQZXDI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.89, ALogP 3.85, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: IWBPXSNYJYEDGQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 363.44, ALogP 2.9, HBA 4, HBD 2, PSA 87.74, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C
InChIKey: ZYWAYNOCYAFREA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C
InChIKey: QOJFAVDUJMWKRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: SVSSCJZXCABQGT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: APCRSSNOIQOSHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.41, ALogP 3.91, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: BBOQOJFALKBXRB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.91, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C
InChIKey: PLJCMVQIRQRQES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 358.42, ALogP 2.76, HBA 4, HBD 2, PSA 102.3, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1F
InChIKey: WDKOZUZJQIVTGI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.79, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4cccc(C)c4)cc3)cc2)c1
InChIKey: BXVVAUNEOQZTIL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 464.57, ALogP 7.18, HBA 2, HBD 4, PSA 82.26, QED 0.24
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)cc2)cc1
InChIKey: DXKXAQKVNATVEA-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.54, ALogP 6.31, HBA 4, HBD 4, PSA 129.84, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)cc2)cc1
InChIKey: CWVAJRBJXXPQFH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SUMO E1 (unknown origin) assessed as SUMO E1-SUMO thioester bond formation
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 496.57, ALogP 6.58, HBA 4, HBD 4, PSA 100.72, QED 0.22
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
InChIKey: RXDYWGFQSMJAMB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.94, ALogP 6.69, HBA 6, HBD 2, PSA 98.26, QED 0.26
Compound (SMILES): C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: USOOWRCOYYNZPU-LXVLQKCJSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.64, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRMMDRYFJOUBOL-OLSVQSNTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.58, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]cn2)n1
InChIKey: FDERZHYNJLKECH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.28, ALogP 0.98, HBA 5, HBD 3, PSA 78.76, QED 0.68
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]c(-c3ccccc3)n2)n1
InChIKey: FOOVFCLLKVNCPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
InChIKey: WKMUEHICTZESCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1c[nH]c(-c2ccccc2)n1
InChIKey: DPISUGVHZBSEIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cn(Cc2ccccc2)c(-c2ccccc2)n1
InChIKey: CXNUOOTVTMVRCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: BBKJERLRZBPKAC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 301.82, ALogP 4.82, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(OC(F)F)c1
InChIKey: DRZALQOLHALGMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.72, ALogP 4.12, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cc(Cl)cc(C(F)(F)F)c1
InChIKey: MTLMZCZRKSZHMC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SZIRHJGXOWJXHP-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.15, ALogP 5.19, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(Cl)cc1
InChIKey: FMDJWILQDZOIJD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1cccc(Cl)c1
InChIKey: GYLKRIVTRMDYQY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.15, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1
InChIKey: HTHVHCRUUPPVKH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.71, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: LJJYYLQQWXVYCC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.74, ALogP 3.83, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Br)cc1S(=O)(=O)N(C)C
InChIKey: WNENMVAJKIKCFD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.32, ALogP 3.19, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccccc2Cl)c1
InChIKey: RGNMBDJXFAUEJV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.84, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: ZQHMWVMYWRKPGW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) by cell-based thallium flux assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.42, ALogP 2.57, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2)cc1S(=O)(=O)N(C)C
InChIKey: RSVUXIBHANUPFG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.41, ALogP 2.89, HBA 3, HBD 2, PSA 78.51, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(C)C
InChIKey: XSQDVJOFONQLSQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1Cl
InChIKey: FEGDABVRKQZXDI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 381.89, ALogP 3.85, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIKey: IWBPXSNYJYEDGQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 363.44, ALogP 2.9, HBA 4, HBD 2, PSA 87.74, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2F)cc1S(=O)(=O)N(C)C
InChIKey: ZYWAYNOCYAFREA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N(C)C
InChIKey: QOJFAVDUJMWKRH-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.4, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: SVSSCJZXCABQGT-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.86, ALogP 3.54, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N(C)C
InChIKey: APCRSSNOIQOSHG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.41, ALogP 3.91, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: BBOQOJFALKBXRB-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 2.91, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C
InChIKey: PLJCMVQIRQRQES-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.42, ALogP 2.76, HBA 4, HBD 2, PSA 102.3, QED 0.88
Compound (SMILES): CS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1F
InChIKey: WDKOZUZJQIVTGI-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 (unknown origin) transfected in HEK293 cells after 4 mins by thallium flux-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.79, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]cn2)n1
InChIKey: FDERZHYNJLKECH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 233.28, ALogP 0.98, HBA 5, HBD 3, PSA 78.76, QED 0.68
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]c(-c3ccccc3)n2)n1
InChIKey: FOOVFCLLKVNCPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
InChIKey: WKMUEHICTZESCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1c[nH]c(-c2ccccc2)n1
InChIKey: DPISUGVHZBSEIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cn(Cc2ccccc2)c(-c2ccccc2)n1
InChIKey: CXNUOOTVTMVRCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]cn2)n1
InChIKey: FDERZHYNJLKECH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.28, ALogP 0.98, HBA 5, HBD 3, PSA 78.76, QED 0.68
Compound (SMILES): On1cc(C2CCNCC2)c(-c2c[nH]c(-c3ccccc3)n2)n1
InChIKey: FOOVFCLLKVNCPB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1cc(C2CCNCC2)c(-c2cn(Cc3ccccc3)c(-c3ccccc3)n2)n1
InChIKey: WKMUEHICTZESCZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1c[nH]c(-c2ccccc2)n1
InChIKey: DPISUGVHZBSEIR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 309.37, ALogP 2.64, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): On1ncc(C2CCNCC2)c1-c1cn(Cc2ccccc2)c(-c2ccccc2)n1
InChIKey: CXNUOOTVTMVRCI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Antagonist activity at human alpha1beta2gamma2S GABA-A receptor expressed in tsA201 cells assessed as inhibition of GABA-induced effect after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.5, ALogP 4.17, HBA 6, HBD 2, PSA 67.9, QED 0.49