lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12
InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins in presence of relaxed plasmid DNA by supercoiling based gel electrophoresis analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled plasmid DNA as substrate
Measurement: IC50 = 25420 nM (pChEMBL 4.590000152587891)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha3-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration against rat alpha3-beta4 nicotinic acetylcholine receptor
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Effective concentration against rat alpha4-beta2 nicotinic acetylcholine receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to alpha 4 beta 2 nicotinic acetylcholine receptor of rat cortex membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nACHR expressed in human HEK293 cells by rubidium efflux assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha-4-beta-2 nACHR by rubidium efflux assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat brain cortex membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32 cells assessed as calcium dynamics by FLIPR assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta4
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat nAChR alpha3beta2
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta4
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat nAChR alpha3beta4
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: FKBP12A/mTOR (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human EmGFP fused FKBP12/GST-tagged human mTOR (1360 to 2549 residues) FRB domain incubated for 1 hrs by LanthaScreen based TR-FRET assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P00829
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculovirus infected Sf9 cells using YSPTSPS-2 KK peptide as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05632
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonism of ACh-evoked responses at human Nicotinic acetylcholine receptor alpha3-beta4 expressed in xenopus oocytes
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonism of ACh response at Nicotinic acetylcholine receptor alpha4-beta2 expressed in xenopus oocytes
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: In vitro displacement of [3H]ICS-205-930 from 5-hydroxytryptamine 3 receptor in cultured NG-108-15 rat glioma cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at NR1/NR2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at pH 7.6 at -40mV holding potential by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Target: GPR40-Galpha16 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-5-beta-3-gamma-2
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Inhibition of amidolytic activity of human tissue factor/human factor 7a
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: DNMT3A2/3L complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of His6-tagged human recombinant DNMT3A/DNMT3L expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE-mediated Ubcl2-NEDD8 conjugation in human Caco2 cells after 16 hrs by Western blot analysis
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19139
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Inhibition of [3H]GR-65630 binding to rat cortical membrane serotonin 5-hydroxytryptamine 3 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1
InChIKey: MQQNFDZXWVTQEH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity against integrin alpha2bbeta3 in human platelet rich plasma
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.38, ALogP 2.65, HBA 4, HBD 5, PSA 138.07, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Effective concentration for enhancement of tubulin assembly rate was determined
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human metastatic breast cancer (MDA-MB-435) cell proliferation
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2A receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L12-G10 cells assessed as LDH release after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of dexamethasone-induced human NR1-1a/NR2B receptor-mediated excitotoxicity in (S)-glutamate/glycine-stimulated mouse L13-E6 cells assessed as LDH release after 30 mins
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as relative inhibition of glycine/glutamate-induced current measured at +40 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 84600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC
InChIKey: VXTKXGKPBOLHRY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Inhibition of human SUR2A/Kir6.2 expressed in Xenopus oocytes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.99, ALogP 2.11, HBA 6, HBD 3, PSA 105.76, QED 0.51
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52