lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: QMLMOLCILPWUQO-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 245.33, ALogP 0.69, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Cc1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: WVAZXMMLJDFXEC-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 245.33, ALogP 0.69, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: CYGLRTMTFVXPJI-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 288.35, ALogP 1.03, HBA 4, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ACLIYMYTYFKLSA-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 294.4, ALogP 2.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CCc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ZYADTBGHUSPZLB-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.37, ALogP 1.69, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(CCc1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: YUXBLSAPTLZJRG-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 259.35, ALogP 1.08, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1cc(CCC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc(OC)c1OC
InChIKey: UJLCZHYYSHAHDZ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 232.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 348.44, ALogP 1.71, HBA 5, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): O=C(COc1ccccc1Cl)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JMXBZPRLLICLAL-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 294.78, ALogP 1.79, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: UBIAHCOSZHCKPL-LQKXBSAESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 270.38, ALogP 1.86, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(/C=C/c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: CDKROJOKLYKBLA-JRIJJQDJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 256.35, ALogP 1.77, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: AXGPPHSPPGWIMO-TWRSITDPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 290.79, ALogP 2.42, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JNFFOHYPLIQVOF-TWRSITDPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 335.25, ALogP 2.53, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HIRPPYHMYPZUTB-CLRNVONRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 274.34, ALogP 1.91, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SSGFWVLSBWQCDL-ROUHBEFFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 287.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 246.31, ALogP 1.36, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(/C=C/c1cccs1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: YYSVUGSYBLIZSW-ROUHBEFFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 262.38, ALogP 1.83, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccsc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: KDYNFWPVSZSDBS-DQOPJHAQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 262.38, ALogP 1.83, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: RMJWCPATQCXVJQ-ISANGGDFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 32.59 nM (pChEMBL 7.489999771118164)
Descriptors: MW 257.34, ALogP 1.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccncc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: UIJIDEIJYVTSBB-CZMZKRSCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 257.34, ALogP 1.16, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NTROTANJBJJRIO-CKCWQTHVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.36, ALogP 1.5, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(/C=C/c1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IDBMRCDQLXFBKF-KZQNYRHTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 296.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 306.41, ALogP 2.92, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(C#Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: RGADHOBSHFNHIQ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 254.33, ALogP 1.11, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccccc1C#CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: YMRJXVSGWTVBLL-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 241.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 284.36, ALogP 1.11, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1cccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1
InChIKey: MRFNUTGCMHHOLI-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 284.36, ALogP 1.11, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: AFRXRKNXFKUSEZ-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 284.36, ALogP 1.11, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1OC
InChIKey: KWBOXUIOOWSAPA-GASCZTMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 314.39, ALogP 1.12, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1Cl
InChIKey: DWQVDRGCRRSNQS-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 0.991 nM (pChEMBL 9)
Descriptors: MW 318.8, ALogP 1.77, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: MSTDINGDXPJLRY-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 268.36, ALogP 1.41, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(C#Cc1cccc(F)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: VLWDSPYXIAIIEI-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 272.32, ALogP 1.25, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(C#Cc1ccc2c(c1)OCO2)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JMTGQNZNMMYINY-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 298.34, ALogP 0.83, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(C#Cc1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IQZIDAXOLISIFT-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 304.39, ALogP 2.26, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GKDTZTCVQUDIOK-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ccccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GVQUSRSCPJNPOL-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 447.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.37, ALogP 2.52, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ncccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: LOQQANAIGUGLLV-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XWJNWIRKHFAHNU-TXEJJXNPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 266.37, ALogP 0.92, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1
InChIKey: AZJDURDSAAETFU-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 970.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.38, ALogP 0.79, HBA 4, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: FBXOWKVSPTZION-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 858.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.39, ALogP 1.23, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: WTGTUULMPPUNIJ-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 645.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.38, ALogP 0.79, HBA 4, HBD 1, PSA 73.2, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: DSEDACYVHWKFBD-PHIMTYICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 311.36, ALogP 0.82, HBA 5, HBD 1, PSA 92.55, QED 0.66
Compound (SMILES): O=C(N1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZJOSLPFWTDWQLI-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 223.32, ALogP 0.74, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(N1CCC(Cc2ccccc2)CC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: ZQFXQANBGBYDQG-YRHSHNQNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 2.6, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C1CCCC2[C@H]3CNC[C@H](C3)CN12
InChIKey: KWVYCGMBGRYVQH-QIIDTADFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin)
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)C1CCCC(=O)N1C2
InChIKey: ONDDMIQCYQALKD-MTULOOOASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4 nAChR (unknown origin)
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 208.3, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C1NCC2CNCC1C2
InChIKey: PTPQJKANBKHDPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 126.2, ALogP -0.18, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): c1ccc(CN2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: KAAITWOSDOCHEH-OKILXGFUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.33, ALogP 1.73, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ZFVNQMTWYYKBES-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 226.32, ALogP 1.46, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PDBFJKYVVLJGLK-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 168.24, ALogP 0.07, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: YOKFYQFSBOONTD-QKEBOOPDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 182.27, ALogP 0.46, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CCCC(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: NTZYVFVKJYBPJP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 196.29, ALogP 0.85, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: VWIFFPUZNUNFFD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 196.29, ALogP 0.71, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RDHBLGMTKTXYHR-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 222.33, ALogP 1.24, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DGBBHTPLSRKOQP-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.36, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NWMDITAFPASRMF-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 453.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: HDMZSOZFUWCAPB-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1[N+](=O)[O-])N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DLQRCLQNTCMSIS-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: VYWUOMFUIWQVIP-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HKRWBPHVBQHDKG-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 244.34, ALogP 1.68, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: UYKYJGRACOOEEE-OFGJWSIKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.67, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(F)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JODNMBJSGFPDHC-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 248.3, ALogP 1.51, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Cl)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: PXHQXSYZRUJECU-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 130.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 264.76, ALogP 2.02, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IUOWCWPBCXERHD-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 309.21, ALogP 2.13, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cl.O=C(c1ccc(O)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JKDWSSNQWAFSGX-NJJJQDLFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 246.31, ALogP 1.07, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: OAARBMJRRUJSEX-BETUJISGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 255.32, ALogP 1.24, HBA 3, HBD 1, PSA 56.13, QED 0.82
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: GDZNWZDWKNNDST-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.31, ALogP 1.28, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: VFDUPBOYJMUYBB-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 290.36, ALogP 1.39, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccnc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: MUYUSOHRWZFKLH-BBDFNTHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 454.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cnccn1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NQEAZCVTKFTIQD-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 232.29, ALogP 0.16, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cncc(Br)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: KZQZIWMAJPYABZ-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 291.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 310.2, ALogP 1.53, HBA 3, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccco1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKNJTKRRALHHIN-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR expressed in human SH-EP1 clonal cell membranes after 2 to 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 220.27, ALogP 0.96, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cccs1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FCGMQAZTWZEIBP-YKXMGIQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 236.34, ALogP 1.43, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1cc2ccccc2[nH]1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DXJQCRWSJRNYFE-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1c[nH]c2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IRMSZRHSNSAJHL-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat forebrain P2 fraction after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1
InChIKey: YDZVDTLMNTWEPN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB A2B2 subunits assessed reduction in DNA supercoiling activity by malachite green dye based by spectrophotometry
Measurement: IC50 < 750 nM (pChEMBL 6.125)
Descriptors: MW 375.46, ALogP 4.56, HBA 5, HBD 2, PSA 79.8, QED 0.55
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cysteine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P49589
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase MRCK gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DT37
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00536
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N
Target: Chromodomain-helicase-DNA-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14839
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.48, ALogP 3.84, HBA 5, HBD 2, PSA 101.21, QED 0.75