lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5HT5A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of [gamma-32P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin)
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) in presence of [gamma-32P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 4975 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition by AlphaScreen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki = 234.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5HT1D receptor (unknown origin)
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate preincubated for 60 mins followed by ATP addition measured after overnight incubation under dark condition by AlphaScreen assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor (unknown origin)
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition measured after overnight incubation under dark condition by AlphaScreen assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: LZKCQRVREPOZNT-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 710.58, ALogP 8.78, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Cl)c(Cl)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: LZKCQRVREPOZNT-CONSDPRKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 710.58, ALogP 8.78, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2Cc2ccccc2)CC1
InChIKey: QXOBKIRFUARKIM-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 26320 nM (pChEMBL 4.579999923706055)
Descriptors: MW 588.86, ALogP 6.76, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2CC2CCCCC2)CC1
InChIKey: RPYLXLZFYRJJRF-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 5319 nM (pChEMBL 5.269999980926514)
Descriptors: MW 594.91, ALogP 7.49, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: OEYKGNQBONTICI-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 564.91, ALogP 7.35, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: QPJPUFCOZLRSHG-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 570.96, ALogP 8.08, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: ACQMEHHQPLMUFS-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 550.88, ALogP 6.82, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: NBDDRLZYBYKBNQ-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 556.93, ALogP 7.55, HBA 2, HBD 3, PSA 69.45, QED 0.2
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: KETHCTYCUDJRDS-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 619.63, ALogP 5.92, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: AAPZSPRLZTTYLQ-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 625.68, ALogP 6.64, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: KJWRUZWDWGKWLC-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 595.67, ALogP 6.5, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: CSBZGIDXCYZWBQ-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 601.72, ALogP 7.23, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: RGVQPTYZIONKLB-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 581.65, ALogP 5.97, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: GFZCQXKNPODXJK-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 587.7, ALogP 6.7, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Noncompetitive inhibition of nicotine-induced rat alpha4beta2 nAChR transfected in HEK293 cells assessed as stimulation of membrane potential after 10 mins by fluorescence assay
Measurement: EC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-STEQJIOHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 3024 nM (pChEMBL 5.519999980926514)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-DDJHWDJXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 2953 nM (pChEMBL 5.53000020980835)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 3405 nM (pChEMBL 5.46999979019165)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): Cc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: JCRUXUOXXNWWNZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.33, ALogP 2.2, HBA 5, HBD 2, PSA 89.71, QED 0.88
Compound (SMILES): CCc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: NWRNRGJIWAAOQZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 275.36, ALogP 2.46, HBA 5, HBD 2, PSA 89.71, QED 0.89
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3ccccc3Cl)[nH]c2n1
InChIKey: FBWLVRRYIQNMPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.85, ALogP 4.21, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): Cc1ccccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: DJXADPDNJXCWOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 337.43, ALogP 3.87, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(C(F)(F)F)[nH]c2n1
InChIKey: DMTNMDIKSMRUDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.3, ALogP 2.91, HBA 5, HBD 2, PSA 89.71, QED 0.91
Compound (SMILES): Cc1c(O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GTQOUNMUULYWFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 3.58, HBA 6, HBD 3, PSA 109.94, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GPGNHDACAOAHAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 3.57, HBA 6, HBD 3, PSA 127.01, QED 0.62
Compound (SMILES): Cc1c(C(N)=O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: NUODIKTWVQSQRP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.45, ALogP 2.97, HBA 6, HBD 3, PSA 132.8, QED 0.62
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3cccc(S(N)(=O)=O)c3)[nH]c2n1
InChIKey: XNHSEOXNPOIZSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.48, ALogP 2.21, HBA 7, HBD 3, PSA 149.87, QED 0.59
Compound (SMILES): Cc1c(-c2nc3c(OCC4CCCCC4)nc(N)nc3[nH]2)cccc1S(N)(=O)=O
InChIKey: MTASIWVJZCLGMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.51, ALogP 2.52, HBA 7, HBD 3, PSA 149.87, QED 0.58
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3ccn(CC)c(=O)c3)c(=O)n(C(C)C)c2s1
InChIKey: QDHKAMBZQUBEGD-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as inhibition of pBR322 DNA supercoiling after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.49, ALogP 3.03, HBA 7, HBD 2, PSA 98.02, QED 0.69
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1
InChIKey: LHKCLKRGRJHELV-UHFFFAOYSA-N
Target: DNA gyrase subunit A/DNA gyrase subunit B (PROTEIN COMPLEX), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WG47
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase assessed as inhibition of pBR322 DNA supercoiling after 90 mins by agarose gel electrophoresis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 357.44, ALogP 3.24, HBA 6, HBD 2, PSA 88.91, QED 0.75
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-JHOUSYSJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3cccc(Br)c3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QZSFQPHEUVUELH-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@H](Cc3ccc4ccccc4c3)N(CCc3ccc(Br)cc3)C2=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QSPIBHHBZOXRSN-LQJZCPKCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 720.59, ALogP 8.24, HBA 2, HBD 3, PSA 69.45, QED 0.12
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2Cc2ccccc2)CC1
InChIKey: QXOBKIRFUARKIM-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 588.86, ALogP 6.76, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2CC2CCCCC2)CC1
InChIKey: RPYLXLZFYRJJRF-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 594.91, ALogP 7.49, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: OEYKGNQBONTICI-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 564.91, ALogP 7.35, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: QPJPUFCOZLRSHG-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 570.96, ALogP 8.08, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: ACQMEHHQPLMUFS-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 550.88, ALogP 6.82, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: NBDDRLZYBYKBNQ-UFADHCMUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 556.93, ALogP 7.55, HBA 2, HBD 3, PSA 69.45, QED 0.2
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](Cc3ccccc3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: KETHCTYCUDJRDS-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 619.63, ALogP 5.92, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): N=C1NC[C@H](CCCCN2C[C@@H](CC3CCCCC3)N(CCc3cccc(Br)c3)C2=N)N1CCc1cccc(F)c1
InChIKey: AAPZSPRLZTTYLQ-IOWSJCHKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 625.68, ALogP 6.64, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: KJWRUZWDWGKWLC-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 595.67, ALogP 6.5, HBA 2, HBD 3, PSA 69.45, QED 0.19
Compound (SMILES): CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: CSBZGIDXCYZWBQ-XZWHSSHBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 601.72, ALogP 7.23, HBA 2, HBD 3, PSA 69.45, QED 0.17
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](Cc2ccccc2)N(CCc2cccc(Br)c2)C1=N
InChIKey: RGVQPTYZIONKLB-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 581.65, ALogP 5.97, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)CCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CC2CCCCC2)N(CCc2cccc(Br)c2)C1=N
InChIKey: GFZCQXKNPODXJK-URLMMPGGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 587.7, ALogP 6.7, HBA 2, HBD 3, PSA 69.45, QED 0.21
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Nicotinic acetylcholine receptor alpha3/beta4/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Binding affinity to alpha3beta4alpha5 nAChR (unknown origin)
Measurement: Ki = 9062 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-STEQJIOHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-DDJHWDJXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CCc1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: NWRNRGJIWAAOQZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 275.36, ALogP 2.46, HBA 5, HBD 2, PSA 89.71, QED 0.89
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3ccccc3Cl)[nH]c2n1
InChIKey: FBWLVRRYIQNMPL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 357.85, ALogP 4.21, HBA 5, HBD 2, PSA 89.71, QED 0.73
Compound (SMILES): Cc1ccccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: DJXADPDNJXCWOH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 337.43, ALogP 3.87, HBA 5, HBD 2, PSA 89.71, QED 0.75
Compound (SMILES): Cc1c(O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GTQOUNMUULYWFG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.43, ALogP 3.58, HBA 6, HBD 3, PSA 109.94, QED 0.66
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1nc2c(OCC3CCCCC3)nc(N)nc2[nH]1
InChIKey: GPGNHDACAOAHAF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 3.57, HBA 6, HBD 3, PSA 127.01, QED 0.62
Compound (SMILES): Nc1nc(OCC2CCCCC2)c2nc(-c3cccc(S(N)(=O)=O)c3)[nH]c2n1
InChIKey: XNHSEOXNPOIZSH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 402.48, ALogP 2.21, HBA 7, HBD 3, PSA 149.87, QED 0.59
Compound (SMILES): Cc1c(-c2nc3c(OCC4CCCCC4)nc(N)nc3[nH]2)cccc1S(N)(=O)=O
InChIKey: MTASIWVJZCLGMA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 416.51, ALogP 2.52, HBA 7, HBD 3, PSA 149.87, QED 0.58
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2Cc2ccccc2)CC1
InChIKey: QXOBKIRFUARKIM-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 61750 nM (pChEMBL 4.210000038146973)
Descriptors: MW 588.86, ALogP 6.76, HBA 2, HBD 3, PSA 69.45, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccc(F)c3)C[C@H]2CC2CCCCC2)CC1
InChIKey: RPYLXLZFYRJJRF-IWOFXUSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 88895 nM (pChEMBL 4.050000190734863)
Descriptors: MW 594.91, ALogP 7.49, HBA 2, HBD 3, PSA 69.45, QED 0.22
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha4beta2 nAChR transfected in HEK293 cells after 10 mins by fluorescence assay in presence of nicotine
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 23765 nM (pChEMBL 4.619999885559082)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-STEQJIOHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 27550 nM (pChEMBL 4.559999942779541)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 63320 nM (pChEMBL 4.199999809265137)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2CCN(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C2=N)CC1
InChIKey: YZJPTDRHMZEKRM-DDJHWDJXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 51893 nM (pChEMBL 4.289999961853027)
Descriptors: MW 481.73, ALogP 4.41, HBA 3, HBD 3, PSA 82.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 59678 nM (pChEMBL 4.21999979019165)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-FBVYBBNNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 78085 nM (pChEMBL 4.110000133514404)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2CC2CCCCC2)CC1
InChIKey: ZVJWWFYYHLRZLE-LYBMHKGZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 33353 nM (pChEMBL 4.480000019073486)
Descriptors: MW 577.91, ALogP 6.75, HBA 3, HBD 3, PSA 82.34, QED 0.24
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 2 hrs by beta-plate counting analysis
Measurement: Ki = 56480 nM (pChEMBL 4.25)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
InChIKey: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Target: Nicotinic acetylcholine receptor alpha3/beta4/alpha5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Binding affinity to alpha3beta4alpha5 nAChR (unknown origin)
Measurement: Ki = 9062 nM (pChEMBL 5.039999961853027)
Descriptors: MW 571.86, ALogP 6.02, HBA 3, HBD 3, PSA 82.34, QED 0.27
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(CC2CC2)nn1-c1ccccc1
InChIKey: KUICHCUXYZKNOO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of GIRK1/4 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.4, ALogP 4.61, HBA 3, HBD 2, PSA 58.95, QED 0.71
Compound (SMILES): O=C(C1CC1)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BRRKZDRFDMYVGP-JZYVYDRUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 193.29, ALogP 1.6, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): COC(=O)C1CC2CNCC(C2)C1
InChIKey: KKVXYSUHTSIQME-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]Nicotine from alpha4beta2 nACHR in human SHEP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 183.25, ALogP 0.8, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HCZNYXWSHKDVMC-BRPSZJMVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 182.27, ALogP 0.37, HBA 2, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): CCCNC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FEIJFKLKIQDCEV-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SESASZSELWFBAR-URLYPYJESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 210.32, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-YNTFGVKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-ABIFROTESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CNCC2C1
InChIKey: WJSJLTQPBJXQOW-PEBLOWIWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha3beta4 nACHR expressed in CHO cell membranes assessed as stimulation of calcium flux by FLIPR assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 198.24, ALogP 0.02, HBA 2, HBD 1, PSA 32.34, QED 0.64