lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(Cl)cc3[C@H]1Cc1n[nH]cc12
InChIKey: ANPQRNAPRJICPK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(Cl)cccc12
InChIKey: LGEOWGRTHLRQLS-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)cccc12
InChIKey: AWIQEYTUYKAOPG-CXAGYDPISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)ccc(F)c12
InChIKey: UUUCUJRRMJOMAU-PXAZEXFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.37, ALogP 3.49, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(F)c(F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: XYRXKBBOJKFRBK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.38, ALogP 4.1, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(C3CC3)c12
InChIKey: QQBFRTUZHCLFRG-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.45, ALogP 4.09, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(-c3ccc(F)cc3)c12
InChIKey: VXERYLRQRKSKHH-XXBNENTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 500.48, ALogP 5.02, HBA 4, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(C(F)(F)F)ccc3[C@H]1Cc1n[nH]cc12
InChIKey: NOQFNNQRMZXINO-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 473.4, ALogP 4.84, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(C(F)(F)F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: WNOXTRKBDDGWQJ-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.4, ALogP 4.84, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1scnc12
InChIKey: LAOYPXQZBFCCPD-MFKMUULPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 413.41, ALogP 2.67, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): Cn1ncc2c1[C@H]1Cc3n[nH]cc3[C@@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: QPKPFIMOLTWDPC-OCCSQVGLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 410.38, ALogP 1.95, HBA 6, HBD 1, PSA 96.77, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cc(F)cnc12
InChIKey: DBBDPKUPNWYZPS-CJNGLKHVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 425.37, ALogP 2.75, HBA 5, HBD 1, PSA 91.84, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2C[C@@H]1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells after overnight incubation by Western blotting analysis
Measurement: ED50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: LPGNFEMHCAETQT-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccccc3[C@H]1Cc1n[nH]cc12
InChIKey: QYROKRAXVXLCGS-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.4, ALogP 3.82, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(Cl)c12
InChIKey: QTSFIBNOTUNKRR-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1n[nH]cc12
InChIKey: UTRSFQSRENQBHC-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(Cl)cc3[C@H]1Cc1n[nH]cc12
InChIKey: ANPQRNAPRJICPK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(Cl)cccc12
InChIKey: LGEOWGRTHLRQLS-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 6998 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)cccc12
InChIKey: AWIQEYTUYKAOPG-CXAGYDPISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)ccc(F)c12
InChIKey: UUUCUJRRMJOMAU-PXAZEXFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.37, ALogP 3.49, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(F)c(F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: XYRXKBBOJKFRBK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 441.38, ALogP 4.1, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(C3CC3)c12
InChIKey: QQBFRTUZHCLFRG-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.45, ALogP 4.09, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(-c3ccc(F)cc3)c12
InChIKey: VXERYLRQRKSKHH-XXBNENTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.48, ALogP 5.02, HBA 4, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2C[C@@H]1c1cccc(F)c1
InChIKey: XTZSDCZTLBPUEP-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 391.86, ALogP 3.69, HBA 3, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 30305 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: LPGNFEMHCAETQT-PBHICJAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccccc3[C@H]1Cc1n[nH]cc12
InChIKey: QYROKRAXVXLCGS-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 405.4, ALogP 3.82, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(Cl)c12
InChIKey: QTSFIBNOTUNKRR-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1n[nH]cc12
InChIKey: UTRSFQSRENQBHC-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3ccc(Cl)cc3[C@H]1Cc1n[nH]cc12
InChIKey: ANPQRNAPRJICPK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(Cl)cccc12
InChIKey: LGEOWGRTHLRQLS-SJLPKXTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 439.85, ALogP 4.47, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)cccc12
InChIKey: AWIQEYTUYKAOPG-CXAGYDPISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.38, ALogP 3.35, HBA 4, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1c(F)ccc(F)c12
InChIKey: UUUCUJRRMJOMAU-PXAZEXFGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 442.37, ALogP 3.49, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(F)c(F)cc3[C@H]1Cc1n[nH]cc12
InChIKey: XYRXKBBOJKFRBK-QZTJIDSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.38, ALogP 4.1, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(C3CC3)c12
InChIKey: QQBFRTUZHCLFRG-UZLBHIALSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 446.45, ALogP 4.09, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(-c3ccc(F)cc3)c12
InChIKey: VXERYLRQRKSKHH-XXBNENTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.48, ALogP 5.02, HBA 4, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12
InChIKey: XAGIJOHXUNDGDQ-AEFFLSMTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrate after 2 hrs by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.39, ALogP 3.96, HBA 3, HBD 1, PSA 66.06, QED 0.63
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4cnccc4c3)o2)cc1
InChIKey: LKQNORXYBMFYCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): Fc1cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2cn1
InChIKey: CXNLSCPNUHGFQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.33, ALogP 4.04, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): c1ccc(CNc2nnc(-c3nc4ccncc4s3)o2)cc1
InChIKey: BLHNQCLMCDSHRK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 309.35, ALogP 3.35, HBA 7, HBD 1, PSA 76.73, QED 0.62
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]ncc4c3)o2)cc1
InChIKey: ALCAFIIEVJETRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc12
InChIKey: AUIUHHYHJAGFBH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 306.33, ALogP 2.81, HBA 6, HBD 3, PSA 105.65, QED 0.54
Compound (SMILES): O=c1[nH]c2ccc(-c3nnc(NCc4ccccc4)o3)cc2o1
InChIKey: QQFXWVSCJWDJQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 308.3, ALogP 2.78, HBA 6, HBD 2, PSA 96.95, QED 0.6
Compound (SMILES): O=C1Cc2cc(-c3nnc(NCc4ccccc4)o3)ccc2N1
InChIKey: WOYFMTIGVCKOTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.33, ALogP 2.84, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: YXGFHFBKXWLFAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccccc1CNc1nnc(-c2c[nH]c3ncccc23)o1
InChIKey: XSETWWGSORWVMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1cccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: ZLKAWLARCAFHIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Fc1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)cc1
InChIKey: ANMBSHUMLDUSAX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 309.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CNc2nnc(-c3c[nH]c4ncccc34)o2)nc1
InChIKey: UGLRFPBHGYUHLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cncc(CNc2nnc(-c3c[nH]c4ncccc34)o2)c1
InChIKey: HKISDSMKRWOKGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): c1cnc2[nH]cc(-c3nnc(NCc4ccncc4)o3)c2c1
InChIKey: NSPMTFIFPJRJDT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.3, ALogP 2.62, HBA 6, HBD 2, PSA 92.52, QED 0.6
Compound (SMILES): C[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-NSHDSACASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): C[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: RNOMSTPVZQYEQE-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.34, ALogP 3.79, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CC(C)(Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: ANOCEVYFVXWTSW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 319.37, ALogP 3.96, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): CC[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: BXCDGEUTPTURND-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 319.37, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)c1ccccc1
InChIKey: IDWMTFSSSIBSAB-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.4, ALogP 4.42, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): c1ccc([C@H](Nc2nnc(-c3c[nH]c4ncccc34)o2)C2CC2)cc1
InChIKey: MCABGFYHYDPLAC-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.38, ALogP 4.18, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SNVCEXDNQHFYRY-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 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.41, ALogP 3.04, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1csc(-c2ccncc2)n1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: DMRLWLJYFOZVKC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.41, ALogP 1.89, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): O=C(Cc1c(F)c(F)c(F)c(F)c1F)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HQTYAYFBDXFRAF-OCAPTIKFSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.29, ALogP 1.99, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): COc1ccccc1/C=C/C(=O)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: JKQAGRGDUFSENT-RNBGUABESA-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 = 171.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 286.38, ALogP 1.78, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ITGKWSFDJKVKBW-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 301.35, ALogP 1.68, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: RXLPAKAUOGUSFS-ORBRRYQHSA-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 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.38, ALogP 1.78, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc2ccccc2n1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: QERNMSGBMMVSQD-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccnc2ccccc12)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: OFLGWKIFGAMWIV-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 = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.36, ALogP 1.92, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: WGSRQACPYHEAPQ-WQHKCSCPSA-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 204.29, ALogP -0.51, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): Cl.O=S(=O)(c1ccc(Br)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: NKIRUXBHNLMMRU-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.26, ALogP 1.68, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: RMEICKOQNVLWNN-QKEBOOPDSA-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 = 499.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 197.28, ALogP 0.21, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCN(CC)C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: PHYURZQRZKJEQM-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 225.34, ALogP 0.99, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(N1CCOCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: OEGRTGSOODWZQM-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 239.32, ALogP -0.02, HBA 3, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(=O)N1C[C@@H]2C[C@@H](CN(C)C2)C1
InChIKey: SHEHHGYDWAHSHH-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 182.27, ALogP 0.42, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCN1C[C@H]2C[C@@H](C1)CN(C(C)=O)C2
InChIKey: UPMLHDQEUSGTQG-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 196.29, ALogP 0.81, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCCN1C[C@H]2C[C@@H](C1)CN(C(C)=O)C2
InChIKey: YAYAXHRTFYNPLK-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 210.32, ALogP 1.2, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): O=C(CC1CCCC1)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: JVAJFYLNHJNFTM-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 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 236.36, ALogP 1.63, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccccc1Cl)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: OOAJRAQSDJKGBU-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 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(c1cccc(F)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: XOWOYUKPVWWEQK-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 = 386.4 nM (pChEMBL 6.409999847412109)
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(c1cccc(Cl)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SOGHPAZWLQTHFJ-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 > 1000 nM (pChEMBL 6)
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(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FJHMWTRKRILWRK-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 = 147.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 298.31, ALogP 2.39, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(-c2ccccc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: SSVNZEIMFZVJTR-DRURGDACSA-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 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.41, ALogP 3.04, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(Cl)nc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: REKVNYJCUMWYLK-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 265.74, ALogP 1.42, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): Cn1cccc1C(=O)N1C[C@@H]2CNC[C@@H](C2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DGTAOCZYMIUADL-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 = 661.6 nM (pChEMBL 6.179999828338623)
Descriptors: MW 233.32, ALogP 0.71, HBA 3, HBD 1, PSA 37.27, QED 0.78
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: UOUCUBBYMWSEPL-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 269.35, ALogP 1.85, HBA 2, HBD 2, PSA 48.13, QED 0.83
Compound (SMILES): O=C(c1ccc2cn[nH]c2c1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: RQYFGKBYTUNFII-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 = 205.07 nM (pChEMBL 6.690000057220459)
Descriptors: MW 270.34, ALogP 1.24, HBA 3, HBD 2, PSA 61.02, QED 0.82
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: YFZAJIBGNYMWBT-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.37, ALogP 4.32, HBA 5, HBD 2, PSA 79.63, QED 0.56
Compound (SMILES): Fc1ncccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: LNXSSTKGTQNUBH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): Fc1cnccc1[C@H](Nc1nnc(-c2c[nH]c3ncccc23)o1)C1CC1
InChIKey: RYHDTMIFZDAZSM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccccc1[C@H](Nc1nnc(-c2c[nH]c3ncncc23)o1)C1CC1
InChIKey: VWWJMBYBXMDFAV-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.36, ALogP 3.71, HBA 6, HBD 2, PSA 92.52, QED 0.57
Compound (SMILES): Fc1ccc2c(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c[nH]c2n1
InChIKey: OIBUTVCVLWVDLE-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Fc1cnc2[nH]cc(-c3nnc(N[C@@H](c4cccnc4F)C4CC4)o3)c2c1
InChIKey: KSGGOJKIGSSSBJ-CQSZACIVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 368.35, ALogP 3.85, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: FSIJQAUDQCEFDD-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.4, ALogP 2.43, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(c1ccc(-c2ccncc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: ISLVRGMQWAJELQ-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.4, ALogP 2.43, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(c1ccc(-n2ccnc2)cc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: HDJSUBNKGUGSKD-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 296.37, ALogP 1.55, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): O=c1c(-c2ccccc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: MGQATKFFMYTJKY-GXTWGEPZSA-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 266.34, ALogP 2.22, HBA 3, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: GOYASQWDLRLAPK-WCQYABFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from rat forebrain alpha4beta2 nAChR
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=c1c(-c2ccncc2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: RNVYNHZYLPDPFT-WCQYABFASA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 267.33, ALogP 1.62, HBA 4, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCO3)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: ATFUSKXJETVOBY-WCQYABFASA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 310.35, ALogP 1.95, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: BNXKZZZGHZDNKA-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 = 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): O=C(Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1
InChIKey: IKFIMQWFWYJXBY-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 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 244.34, ALogP 1.3, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1
InChIKey: ONUIQQOLPBYGGM-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 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.43, ALogP 0.7, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1cc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)on1
InChIKey: HYMPREVQXXQOEJ-PHIMTYICSA-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 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 249.31, ALogP 0.59, HBA 4, HBD 1, PSA 58.37, QED 0.83