lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-IUODEOHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-SWLSCSKDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NAUFYJYYOZPDMK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-BXUZGUMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-SMDDNHRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSYVIRSKJLZWQT-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.83, ALogP 2.17, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-VHRBIJSZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-SCDSUCTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWDLRGADTXVFSB-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 440.92, ALogP 4.11, HBA 3, HBD 1, PSA 80.47, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HWCUUYTXPDRXJK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 426.89, ALogP 3.72, HBA 3, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GXWRGDCHUYWDPZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.86, ALogP 3.33, HBA 3, HBD 1, PSA 80.47, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-UKRRQHHQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VBMYTMZKJLTLPO-DZGCQCFKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.89, ALogP 3.1, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-IUODEOHRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LPLQFQASZSTOMW-SWLSCSKDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NAUFYJYYOZPDMK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 8.58 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1COCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XYIIXAYNGQSWLK-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.86, ALogP 1.94, HBA 5, HBD 1, PSA 98.93, QED 0.66
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YAILMRBXCAGDMY-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.86, ALogP 2.71, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-BXUZGUMPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZFSWKYURMTXPDV-SMDDNHRTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 428.86, ALogP 2.56, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-WCQYABFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 7.99 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCO1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUVYIYPXJRILLE-DGCLKSJQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 414.83, ALogP 2.32, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(CC1COC1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSYVIRSKJLZWQT-CYBMUJFWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.83, ALogP 2.17, HBA 4, HBD 1, PSA 89.7, QED 0.71
Compound (SMILES): C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-VHRBIJSZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: YAYPZOSESAPDFR-SCDSUCTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.86, ALogP 2.7, HBA 4, HBD 1, PSA 89.7, QED 0.69
Compound (SMILES): CC1(C)C[C@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-TZMCWYRMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1
InChIKey: MEIBAUIZWBBTLF-GXTWGEPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.89, ALogP 3.09, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-ZIAGYGMSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MNURMQZMJMYZFQ-KGLIPLIRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase-mediated cleavage of human amyloid beta protein expressed in human H4 cells assessed as reduction in amyloid beta42 production by ELISA technique
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.89, ALogP 2.95, HBA 4, HBD 1, PSA 89.7, QED 0.67
Compound (SMILES): CCCCNc1c(-c2cccc(-c3ccc(OC)cc3)c2)nc2cc(C)ccn12.O=C(O)C(F)(F)F
InChIKey: KKNXHCDMPCPAGR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.51, ALogP 6.2, HBA 4, HBD 1, PSA 38.56, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: OJLMLBGQIFKNGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.44, ALogP 4.03, HBA 4, HBD 3, PSA 87.3, QED 0.64
Compound (SMILES): O/C(=C\C=N\c1ccccc1O)c1ccco1
InChIKey: BMYXKFQBICLQGA-FHGRNIPQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.24, ALogP 3.29, HBA 4, HBD 2, PSA 65.96, QED 0.63
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIKey: QLTQZWVOUNTISN-GIJQJNRQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.32, ALogP 2.51, HBA 7, HBD 1, PSA 110.62, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: LKRQLYBYTPCUHR-XAYXJRQQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 469.46, ALogP 2.6, HBA 9, HBD 0, PSA 121.06, QED 0.29
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCc2ccccc21
InChIKey: HBGKGHZTNYTFMD-DTQAZKPQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 261.39, ALogP 2.6, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1cc2ccccc2cc1O
InChIKey: OXEYGYWVHBJIQJ-LVZFUZTISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 348.31, ALogP 4.14, HBA 6, HBD 2, PSA 109.1, QED 0.42
Compound (SMILES): CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: CCPNBNPNOBGXFV-BZZOAKBMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 485.66, ALogP 4.67, HBA 6, HBD 0, PSA 79.7, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: ORRACJOLCZOMMH-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.43, ALogP 2.81, HBA 8, HBD 2, PSA 143.91, QED 0.34
Compound (SMILES): O=C(N/N=C/c1cccc2ccccc12)c1[nH]nc2c1CCCC2
InChIKey: KGPNGADYTKOPRG-UDWIEESQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 3.21, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: BKWJAKQVGHWELA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 500.61, ALogP 2.89, HBA 10, HBD 2, PSA 104.34, QED 0.37
Compound (SMILES): COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1
InChIKey: JWXHIZDIJHFSIP-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DprE1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 377.32, ALogP 3.97, HBA 5, HBD 2, PSA 84.34, QED 0.7
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3OCC(=O)O)c([N+](=O)[O-])c2)c(C)c1
InChIKey: KTRPQRRUSCXPIR-ZMOGYAJESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.52, ALogP 3.92, HBA 8, HBD 3, PSA 160.23, QED 0.22
Compound (SMILES): Cc1c(/C=N/NC(=O)c2cc(O)nc(O)n2)c2ccccn2c1C(=O)c1ccccc1
InChIKey: SONNGSFFXSRLCR-FSJBWODESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.41, ALogP 2.44, HBA 8, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccc(/C=N/c3nc4ccccn4c3-c3ccco3)o2)ccc1Cl
InChIKey: AYBYEPHXICIWIQ-ZMOGYAJESA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.82, ALogP 6.17, HBA 7, HBD 0, PSA 99.08, QED 0.19
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXMCJSLCSAKPNR-NYYWCZLTSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.32, ALogP 1.49, HBA 7, HBD 1, PSA 96.04, QED 0.39
Compound (SMILES): Cc1ccc(CC2SC(N/N=C/c3ccco3)=NC2=O)cc1
InChIKey: GNZUBEWFZBQCLW-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.38, ALogP 2.75, HBA 5, HBD 1, PSA 66.96, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
InChIKey: NWUXAQZDESOKKL-MFKUBSTISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 467.37, ALogP 4.81, HBA 5, HBD 1, PSA 68.51, QED 0.43
Compound (SMILES): Nc1ncnc2c1sc1ncnc(N)c12
InChIKey: IUEBPIPDFMCSTP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 218.25, ALogP 0.8, HBA 7, HBD 2, PSA 103.6, QED 0.58
Compound (SMILES): COc1ccc(Oc2c(CCl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: NGFDVEWTLVRXFK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  2870 nM (pChEMBL 5.541999816894531)
Descriptors: MW 406.87, ALogP 4.98, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: ZJAHDRFLBKWZPM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.51, ALogP 3.99, HBA 7, HBD 1, PSA 71.24, QED 0.49
Compound (SMILES): COc1ccc2c(C)cc(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1
InChIKey: KYJWXSJNWXPDIN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 80080 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.47, ALogP 4.16, HBA 6, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: FIXNYJYEPZQCCQ-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.36, ALogP 3.13, HBA 6, HBD 2, PSA 96.95, QED 0.54
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1OC(C)C
InChIKey: ZRBVRNAACVXKKM-RGVLZGJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.45, ALogP 3.12, HBA 6, HBD 1, PSA 72.81, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: VKHFATHQACURET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 399.27, ALogP 4.34, HBA 5, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
InChIKey: ZLVOTRRGLSDLPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1cccc(Br)c1c2=O
InChIKey: CSQQBGXAZRAXLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 372.13, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccs3)sc2n1
InChIKey: XVVUWKWSRDRMEN-REZTVBANSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.44, ALogP 3.32, HBA 6, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: GKQJYCBMMCLAOZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.24, ALogP 4.97, HBA 3, HBD 2, PSA 91.27, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1
InChIKey: WSOQBKLBJDKFQQ-AFUMVMLFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.52, ALogP 5.05, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CSc1ccccn1
InChIKey: IIBYMSDLXTUELF-ZMOGYAJESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.37, ALogP 4.91, HBA 5, HBD 1, PSA 63.58, QED 0.31
Compound (SMILES): Fc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: CFRXOYUERWVQOJ-FSJBWODESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1
InChIKey: CBEHOFVPOBZZMW-YBFXNURJSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 997.6 nM (pChEMBL 6)
Descriptors: MW 406.24, ALogP 3.65, HBA 6, HBD 1, PSA 88.2, QED 0.48
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: RWEHAHIEUDLKGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.34, ALogP 5.95, HBA 4, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HTJMLESZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1O
InChIKey: XHXQTWZXDUIMFH-YDZHTSKRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.47, ALogP 4.35, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCCN3S(C)(=O)=O)sc2c1
InChIKey: QWTPCCPDBFJZPL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 74640 nM (pChEMBL 4.130000114440918)
Descriptors: MW 339.44, ALogP 1.97, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): Cc1cs/c(=N\C(=O)c2ccccc2)n1C
InChIKey: RWCDQEQIQPRLCX-SEYXRHQNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 232.31, ALogP 2.14, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): COc1cccc(C(CN)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: VGNKOJURPOHWJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.42, ALogP 3.19, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): COc1ccc(N2C(=O)CS/C2=N\C(=S)Nc2ccccc2)cc1
InChIKey: YQBOSQKYCQDIBO-ZPHPHTNESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.46, ALogP 3.53, HBA 4, HBD 1, PSA 53.93, QED 0.85
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)s2)cc1
InChIKey: NDAZIRXWBBMQEI-DHRITJCHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 508.7, ALogP 5.18, HBA 9, HBD 1, PSA 85.06, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CNC3=O)ccc1F
InChIKey: XRMGXJRAHPHLGH-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.26, ALogP 3.04, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): C=CCc1cccc(/C=N/n2cnnc2)c1O
InChIKey: ILFORBNGCZVANP-VIZOYTHASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.25, ALogP 1.59, HBA 5, HBD 1, PSA 63.3, QED 0.64
Compound (SMILES): COC1(OC)C(/C=C/c2ccc(Cl)cc2)C(C#N)(C#N)C1(OC)OC
InChIKey: WTXBTYXCVPLYNX-JXMROGBWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.81, ALogP 2.99, HBA 6, HBD 0, PSA 84.5, QED 0.72
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1
InChIKey: GTASINNBHPKIED-CAOOACKPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.15, ALogP 3.62, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc3ccccc3s2)c1O
InChIKey: KFQNDDKHOQLKBQ-FRKPEAEDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.77, ALogP 4.01, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12
InChIKey: XPUVYFAZUFZFKC-PTGBLXJZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.3, ALogP 5.65, HBA 5, HBD 1, PSA 54.35, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: CSMDANWISUYBHA-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)CCC(=O)Nc1ccccc1OC
InChIKey: ZAJPOWOOJZTAOW-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 2.81, HBA 6, HBD 2, PSA 118.22, QED 0.55
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(C1CCCCCC1)C1CCCC1
InChIKey: NQYUDXFRHWJJPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.45, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1
InChIKey: QBLFCHYNSXJTIQ-HYARGMPZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.43, ALogP 3.64, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC
InChIKey: GXYGKYDRUGRFRE-SRZZPIQSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.46, ALogP 2.72, HBA 6, HBD 2, PSA 86.69, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccc(CO)cc3)cc1)cn2C1CCOC1
InChIKey: SBWCIJOOABLPME-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.45, ALogP 3.93, HBA 7, HBD 2, PSA 95.42, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2c(ccc3ccccc32)o1
InChIKey: PWEDNWQJKBYQDJ-VXLYETTFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.3, ALogP 3.85, HBA 6, HBD 1, PSA 110.88, QED 0.34
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIKey: PEYAGRSJMVASMD-NZMUFIEBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.96, ALogP 2.62, HBA 7, HBD 0, PSA 76.5, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NCCOCCOCCN)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: IEENGAUHBMOIFE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 609.72, ALogP 5.73, HBA 6, HBD 4, PSA 135.9, QED 0.1
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: CYCOMQXXBZQCAG-VGOFMYFVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.3, ALogP 2.47, HBA 7, HBD 1, PSA 99.34, QED 0.45
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BXTAEPFPMRRMPH-YDZHTSKRSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.41, ALogP 3.08, HBA 7, HBD 3, PSA 143.16, QED 0.28
Compound (SMILES): CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12
InChIKey: TVLFEDKEAOXRCZ-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.36, ALogP 3.41, HBA 3, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1
InChIKey: KJHGOCSTIPXLON-UZYVYHOESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.46, ALogP 4.41, HBA 2, HBD 2, PSA 36.42, QED 0.49