lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta catenin/recombinant GST tagged Tcf4 protein protein interaction in human HCT-116 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nACHR expressed in HEK293 cells assessed as stimulation of 86Rb+ efflux after 2 hrs by liquid scintillation counting analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
InChIKey: DGAZLNHJYDOWLG-QWRGUYRKSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of human beta-Catenin/GST-tagged TCF4 (unknown origin) protein-protein interaction incubated for 2 hrs by ELISA assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 534.52, ALogP 2.9, HBA 10, HBD 4, PSA 151.98, QED 0.19
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Desensitization of human alpha4beta2 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): On1ncc2cc(CCc3nn[nH]n3)ccc21
InChIKey: YGDLGRHJAGOPII-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of wild type beta-Catenin (142 to 686 residues) (unknown origin)/C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) protein-protein interaction assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 230.23, ALogP 0.57, HBA 6, HBD 2, PSA 92.51, QED 0.64
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): COc1ccc(C(O)C(F)(F)C(=O)c2ccc3ccccc3c2)cc1
InChIKey: KLEHMYNPHDRQQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.34, ALogP 4.4, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CCC/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: NQUISCMFBDIEAT-RUDMXATFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.34, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C/C=C/C=C/C(O)C(F)(F)C(=O)c1ccc2ccccc2c1
InChIKey: RDQJTUFGMYWNCJ-DSXPNFDZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.32, ALogP 4.15, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(F)(F)C(O)C1CCCCC1
InChIKey: ONGPFBMCUXDJSU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.36, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(C(F)(F)F)C(=O)O2
InChIKey: RVNOANDLZIIFHB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.35, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
InChIKey: DPHCCWAANKZCTG-VOTSOKGWSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 4.48, HBA 2, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): CC(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: OFQJHTJHABTKNR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Agonist activity at rat GABA-A alpha1beta2gamma2 receptor expressed in human TSA201 cells by whole cell voltage-clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.42, ALogP 4.34, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): CC(C)C[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: KCPUZNAAPSFNSG-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 524.71, ALogP 3.57, HBA 5, HBD 2, PSA 93.68, QED 0.6
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: DUNNNDWSCKYRHN-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.73, ALogP 3.76, HBA 5, HBD 2, PSA 93.68, QED 0.48
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: IIJZAIVUEQLMGA-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 544.7, ALogP 3.89, HBA 5, HBD 2, PSA 93.68, QED 0.51
Compound (SMILES): O=C(N[C@H](CCc1ccccc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: GKJYAPGFSZTXDD-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 572.75, ALogP 4.15, HBA 5, HBD 2, PSA 93.68, QED 0.44
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PBOUVYGTCAXBDO-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 574.73, ALogP 3.47, HBA 6, HBD 3, PSA 113.91, QED 0.42
Compound (SMILES): O=C(N[C@H](CCc1ccc(O)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: GGDOSSMCXZDNEU-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 588.75, ALogP 3.86, HBA 6, HBD 3, PSA 113.91, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: RXMBCEUXOZKTFW-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.75, ALogP 3.77, HBA 6, HBD 2, PSA 102.91, QED 0.44
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: HSLRVLOIHHUQLE-HHHXNRCGSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 732.52, ALogP 4.99, HBA 6, HBD 3, PSA 113.91, QED 0.33
Compound (SMILES): O=C(N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: HSLRVLOIHHUQLE-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 732.52, ALogP 4.99, HBA 6, HBD 3, PSA 113.91, QED 0.33
Compound (SMILES): Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: KKAWAOCEDSGZQR-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 573.74, ALogP 3.35, HBA 6, HBD 3, PSA 119.7, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1
InChIKey: QSCWOFMPKJNPPC-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 615.78, ALogP 3.72, HBA 6, HBD 3, PSA 122.78, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: FMTJCQSCGILGKH-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 608.79, ALogP 4.92, HBA 5, HBD 2, PSA 93.68, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LJKCPRJTSAUESM-JGCGQSQUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 608.79, ALogP 4.92, HBA 5, HBD 2, PSA 93.68, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XQQODFXEFSPXTA-UUWRZZSWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 634.83, ALogP 5.43, HBA 5, HBD 2, PSA 93.68, QED 0.28
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: JIZRFQIOTHWMPY-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 597.76, ALogP 4.25, HBA 5, HBD 3, PSA 109.47, QED 0.31
Compound (SMILES): Cn1cc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIKey: UGVTUQAEJUZTMQ-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 611.79, ALogP 4.26, HBA 6, HBD 2, PSA 98.61, QED 0.34
Compound (SMILES): O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: SGQSLILVTRDLTM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 597.76, ALogP 4.25, HBA 5, HBD 3, PSA 109.47, QED 0.31
Compound (SMILES): O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: XNPPAPISIBTENR-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 598.75, ALogP 3.64, HBA 6, HBD 3, PSA 122.36, QED 0.31
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: YYNMAEDBMYKRBX-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 540.67, ALogP 2.39, HBA 6, HBD 3, PSA 130.98, QED 0.49
Compound (SMILES): NC(=O)CC[C@@H](NC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIKey: SRWGCEBIRDSIDK-HSZRJFAPSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.68, ALogP 1.79, HBA 6, HBD 3, PSA 136.77, QED 0.49
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: GADNEHRFYQNKCC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.56, ALogP 2.8, HBA 6, HBD 5, PSA 157.72, QED 0.25
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(OC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: FKUWEZQWIUGSHV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 500.53, ALogP 2.39, HBA 7, HBD 5, PSA 166.95, QED 0.25
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: XAQKXAUMONXVAC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 558.68, ALogP 4, HBA 7, HBD 5, PSA 157.72, QED 0.15
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(OC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: OVKDDZVXJKGLNM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 560.65, ALogP 3.59, HBA 8, HBD 5, PSA 166.95, QED 0.15
Compound (SMILES): Cc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: SGFJAJFBGVAOFW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 497.57, ALogP 3.4, HBA 6, HBD 4, PSA 145.69, QED 0.28
Compound (SMILES): CCCSc1nc2ccc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1
InChIKey: DHKHILIBZATWFN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by SPR analysis
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.69, ALogP 4.59, HBA 7, HBD 4, PSA 145.69, QED 0.16
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GMUBTJCRVPJYLL-RWBZWWBESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 0.178 nM (pChEMBL 9.75)
Descriptors: MW 492.91, ALogP 3.03, HBA 6, HBD 1, PSA 119.39, QED 0.57
Compound (SMILES): N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MXKAHKFJMXKLPE-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 459.88, ALogP 3.6, HBA 4, HBD 1, PSA 104.26, QED 0.65
Compound (SMILES): N#Cc1ccc(CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FXSRCLGHCVIZPP-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 477.87, ALogP 3.74, HBA 4, HBD 1, PSA 104.26, QED 0.58
Compound (SMILES): N#CCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HBENWAJEVNKJSM-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 397.81, ALogP 2.44, HBA 4, HBD 1, PSA 104.26, QED 0.73
Compound (SMILES): N#CCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HTXJBXCTEVMBLA-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 411.83, ALogP 2.83, HBA 4, HBD 1, PSA 104.26, QED 0.63
Compound (SMILES): N#CCCCCN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DIJHZYZBKQGJCA-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.86, ALogP 3.22, HBA 4, HBD 1, PSA 104.26, QED 0.58
Compound (SMILES): N#C[C@H]1C[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PPBDKFUHZARRNW-JTNHKYCSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 423.84, ALogP 2.69, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): N#C[C@@H]1C[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PPBDKFUHZARRNW-COPLHBTASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in human H4 cells expressing human APP swedish mutant
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 423.84, ALogP 2.69, HBA 4, HBD 1, PSA 104.26, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: JQOLBGNVBHBYTN-BKPPORCPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 220.27, ALogP 2.04, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CC(C)C[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@@H]21
InChIKey: JQOLBGNVBHBYTN-ACLDMZEESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 220.27, ALogP 2.04, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): CC(C)CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: SMRCQUXQWVGCOP-KHQFGBGNSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): CC(C)CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: SMRCQUXQWVGCOP-OYNCUSHFSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): CC1(C)C2Cc3c(C(=O)O)n[nH]c3C21
InChIKey: WVIAXGYIVDKKEC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 192.22, ALogP 1.4, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): C=C[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: RTJPVQFTNJBAAO-JCGDXUMPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 190.2, ALogP 1.18, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): C=C[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: RTJPVQFTNJBAAO-KZLJYQGOSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP 1.18, HBA 2, HBD 2, PSA 65.98, QED 0.69
Compound (SMILES): C=CC[C@@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: PFNXDXYYLHIYHO-GKROBHDKSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 204.23, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): C=CC[C@H]1[C@@H]2Cc3c(C(=O)O)n[nH]c3[C@H]12
InChIKey: PFNXDXYYLHIYHO-VMHSAVOQSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 204.23, ALogP 1.57, HBA 2, HBD 2, PSA 65.98, QED 0.73
Compound (SMILES): O=C(O)c1n[nH]c2c1C[C@@H]1[C@H]2[C@@H]1C1CC1
InChIKey: KRGVFHQAOMELTE-ARDNSNSESA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in CHO cells assessed as decrease in forskolin-stimulated cAMP production by HTRF assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 204.23, ALogP 1.4, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(N[C@@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UWQDLKXMRMJIJF-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 612.78, ALogP 4.17, HBA 5, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: HBRMZOPADQKLOP-GDLZYMKVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 629.76, ALogP 3.73, HBA 6, HBD 3, PSA 134.23, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: XXXYUGWOUJSRGE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.5, ALogP 5.76, HBA 4, HBD 2, PSA 79.9, QED 0.36
Compound (SMILES): Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: VMANFLQBPGTNHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: YLQZACBCJBUTDN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 < 16 nM (pChEMBL 7.796000003814697)
Descriptors: MW 398.47, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: ICEFWVJUDOWXTD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: BQZARCIQCQXWNH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.44, ALogP 5.63, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): Cc1cnc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH]1
InChIKey: GMVNSGUKXHWVSS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: KMSKKYBHDQYHMC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 384.44, ALogP 4.61, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: IIZZQZANQFYVIQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.47, ALogP 4.62, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)c[nH]1
InChIKey: VHCKBVYAKAYQCA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2[nH]cnc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: WEBMPRYNVSZEAK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.47, ALogP 4.92, HBA 4, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: IXUDEFMPPSTAGQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.49, ALogP 4.93, HBA 5, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: SBHODUNGGJKTHR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.52, ALogP 5.24, HBA 5, HBD 1, PSA 69.04, QED 0.46