lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: JBYSHMJPLMNRKF-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 319.24, ALogP 4.66, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Clc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: BQOFUHKUXADYRQ-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 319.24, ALogP 4.66, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1cccc(Br)c1
InChIKey: AZUKJENWDLWCOX-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 363.69, ALogP 4.77, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: GARDWGOCKJCKJY-JGGQBBKZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 329.79, ALogP 3.92, HBA 4, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): Nc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: GGWGPLLUTLHANR-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 299.81, ALogP 3.59, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Nc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: SFKZKENSOFNBAT-SQWLQELKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 299.81, ALogP 3.59, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): COc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)cc1
InChIKey: OMWWFOOPCXJPLJ-YSVLISHTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): COc1cccc(-c2cc([C@H]3C[C@@H]4CC[C@H]3N4)cnc2Cl)c1
InChIKey: GCGYJAUNGQIOOV-YSVLISHTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 314.82, ALogP 4.02, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: HGHKZQFWOAHCDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 459.57, ALogP 5.25, HBA 6, HBD 4, PSA 93.95, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: QZKXCRWQSNLJQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 490.54, ALogP 4.85, HBA 8, HBD 4, PSA 137.09, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: MTMATWPRRFOMBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.11, HBA 6, HBD 5, PSA 105.98, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: FZNFCLCTTNGMQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 507.93, ALogP 4.99, HBA 8, HBD 5, PSA 149.12, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: IEDLVLMGPKSJGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 473.49, ALogP 3.71, HBA 8, HBD 5, PSA 149.12, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: NXGCQLHYEBASEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.9, ALogP 4.59, HBA 10, HBD 5, PSA 192.26, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1
InChIKey: LTRYGAMGZCOPIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 616.62, ALogP 3.62, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N1
InChIKey: XVNPEUZODCBZID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 644.67, ALogP 4.24, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)=N1
InChIKey: XRHFLWICCHJVKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 619.62, ALogP 4.13, HBA 12, HBD 6, PSA 221.32, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc(S(=O)(=O)Cc3ccccc3)nc2-c2ccc(O)cc2O)cc1
InChIKey: HMSBAZGHWONPDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 489.55, ALogP 4.4, HBA 7, HBD 3, PSA 129.48, QED 0.34
Compound (SMILES): Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2O)c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: SGBCBBPNEGMTLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.52, ALogP 4, HBA 9, HBD 3, PSA 172.62, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN)=N1
InChIKey: OGASXTFKHUDJSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 1.38, HBA 9, HBD 6, PSA 175.14, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2ccco2)=N1
InChIKey: NXYGZCMJJJUWNN-WYMPLXKRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 476.45, ALogP 3.14, HBA 10, HBD 5, PSA 174.62, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2cccs2)=N1
InChIKey: RWTKRIMHRRHEMB-WYMPLXKRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 492.52, ALogP 3.6, HBA 10, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1ccco1
InChIKey: DIVIUSUTSYDWGC-FYJGNVAPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 542.51, ALogP 3.81, HBA 10, HBD 4, PSA 182.9, QED 0.21
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1cccs1
InChIKey: CTYXIXSMACYNBZ-FYJGNVAPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 558.58, ALogP 4.28, HBA 10, HBD 4, PSA 169.76, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N1
InChIKey: MIMZYJIUTJGFBJ-UDWIEESQSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 592.62, ALogP 3.92, HBA 12, HBD 5, PSA 182.57, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1
InChIKey: IILFADDIUOHEAD-UDWIEESQSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.68, ALogP 4.39, HBA 12, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1
InChIKey: CJMLIHLVNSBIDD-WSDLNYQXSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 602.65, ALogP 4.33, HBA 11, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2c(n1)N(C(C)C)CN2
InChIKey: RMSINZVFNDWCCK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.47, ALogP 2.87, HBA 7, HBD 4, PSA 85.34, QED 0.58
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Clc1ccc(C2=CCC[C@@H]3CC[C@H]2N3)cn1
InChIKey: TVSNVPGPFGAKPT-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: UDGWKAUBGPXUNT-BHVANESWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 899.98, ALogP 3.44, HBA 14, HBD 5, PSA 228.12, QED 0.06
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: HXCIDANYYUBZDI-HKBQPEDESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 782.83, ALogP 4.08, HBA 11, HBD 4, PSA 183.64, QED 0.1
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in IMR32 cells using [3H]epibatidine
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha4-beta2 expressed in IMR32 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of GST-fused CDK5/p25 (unknown origin)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 cerebral cortex
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha4beta2 expressed in Xenopus oocytes at -60 mV holding potential by electrophysiology method
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Partial agonist activity at alpha4beta 2 nAChR
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as stimulation of [86Rb+] efflux after 2 mins by liquid scintillation counting
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by cell-based liquid scintillation counting
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR assessed as stimulation of [86Rb+] efflux after 2 mins by cell-based liquid scintillation counting
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 cells after 4 hrs
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 cells after 4 hrs
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 cells after 4 hrs
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 cells after 4 hrs
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Agonist activity at rat alpha4beta2 nAChR assessed as [3H]dopamine release by beta counting
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Agonist activity at rat alpha6beta2 nAChR assessed as [3H]dopamine release by beta counting
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nACHR
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nACHR
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nACHR
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nAChR expressed in human SH-SY5Y cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-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 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Agonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as stimulation of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two-electrode voltage clamp electrophysiological analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inactivation of alpha4beta2* nAChR low affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Activation of alpha4beta2* nAChR high affinity site (unknown origin) expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in xenopus oocytes by electrophysiology method
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in IMR32 cell membrane by microbeta scintillation counting method
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: HGHKZQFWOAHCDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 459.57, ALogP 5.25, HBA 6, HBD 4, PSA 93.95, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(SCc2ccccc2)=N1
InChIKey: QZKXCRWQSNLJQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 490.54, ALogP 4.85, HBA 8, HBD 4, PSA 137.09, QED 0.29
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: MTMATWPRRFOMBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.11, HBA 6, HBD 5, PSA 105.98, QED 0.41
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: FZNFCLCTTNGMQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 507.93, ALogP 4.99, HBA 8, HBD 5, PSA 149.12, QED 0.24
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NCc2ccccc2)=N1
InChIKey: IEDLVLMGPKSJGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 473.49, ALogP 3.71, HBA 8, HBD 5, PSA 149.12, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
InChIKey: NXGCQLHYEBASEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 538.9, ALogP 4.59, HBA 10, HBD 5, PSA 192.26, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N1
InChIKey: LTRYGAMGZCOPIN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 616.62, ALogP 3.62, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N1
InChIKey: XVNPEUZODCBZID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 644.67, ALogP 4.24, HBA 12, HBD 6, PSA 221.07, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)=N1
InChIKey: XRHFLWICCHJVKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 619.62, ALogP 4.13, HBA 12, HBD 6, PSA 221.32, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc(S(=O)(=O)Cc3ccccc3)nc2-c2ccc(O)cc2O)cc1
InChIKey: HMSBAZGHWONPDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 489.55, ALogP 4.4, HBA 7, HBD 3, PSA 129.48, QED 0.34
Compound (SMILES): Cc1nc(S(=O)(=O)Cc2ccccc2)nc(-c2ccc(O)cc2O)c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: SGBCBBPNEGMTLI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 520.52, ALogP 4, HBA 9, HBD 3, PSA 172.62, QED 0.18
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN)=N1
InChIKey: OGASXTFKHUDJSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 1.38, HBA 9, HBD 6, PSA 175.14, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2ccco2)=N1
InChIKey: NXYGZCMJJJUWNN-WYMPLXKRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 476.45, ALogP 3.14, HBA 10, HBD 5, PSA 174.62, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(N/N=C/c2cccs2)=N1
InChIKey: RWTKRIMHRRHEMB-WYMPLXKRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 492.52, ALogP 3.6, HBA 10, HBD 5, PSA 161.48, QED 0.2
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1ccco1
InChIKey: DIVIUSUTSYDWGC-FYJGNVAPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 542.51, ALogP 3.81, HBA 10, HBD 4, PSA 182.9, QED 0.21
Compound (SMILES): CC1=NN(C2=NC(C)=C(C(=O)Nc3cccc([N+](=O)[O-])c3)C(c3ccc(O)cc3O)N2)C(=O)/C1=C/c1cccs1
InChIKey: CTYXIXSMACYNBZ-FYJGNVAPSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 558.58, ALogP 4.28, HBA 10, HBD 4, PSA 169.76, QED 0.21
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccco3)SC2=S)=N1
InChIKey: MIMZYJIUTJGFBJ-UDWIEESQSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 592.62, ALogP 3.92, HBA 12, HBD 5, PSA 182.57, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1
InChIKey: IILFADDIUOHEAD-UDWIEESQSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 608.68, ALogP 4.39, HBA 12, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3ccccc3)SC2=S)=N1
InChIKey: CJMLIHLVNSBIDD-WSDLNYQXSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 602.65, ALogP 4.33, HBA 11, HBD 5, PSA 169.43, QED 0.12
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2c(n1)N(C(C)C)CN2
InChIKey: RMSINZVFNDWCCK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected insect Sf21 cells after 10 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.47, ALogP 2.87, HBA 7, HBD 4, PSA 85.34, QED 0.58
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at human alpha1beta1gammadelta nAChR expressed in human TE671/RD cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72