lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(c1ncc[nH]1)CC2)c1ccc(Cl)s1
InChIKey: RTNOGOZMJZKLLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: ALVBQHIETRKVBZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.11, ALogP 4.36, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCCNC(=O)C1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZMYJJGIAUUXRK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WVTRPWCJXUGFFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544, ALogP 3.88, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NSVAOBVLBQEQFQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.08, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1
InChIKey: JJJBADDMPQTXNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: CQCZOPXBPSUYCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.92, ALogP 2.6, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AADHGUIDUZOYPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.99, ALogP 2.9, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UUHWOCDKWAJHOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.93, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XWIHWJWUCUBRQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 3.09, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: ANSGENIAQXWYPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: AVWQTLJCDZCQFC-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.93, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): O=C1NCCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQRBWHMSQAHSDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.94, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)CCC(F)(F)F)cn1
InChIKey: STZSCJDMNFJVNO-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.41, ALogP 2.09, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C1NCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HAENBDUKPFQEAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.89, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C1NCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRTRJVXDFLYFDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: NBXQCRIMLNZIEK-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.9, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(N)=O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CIBGRKWVIVNYFE-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.93, ALogP 3.16, HBA 5, HBD 1, PSA 98.93, QED 0.68
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GYBQBQZXNAXMIH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.93, ALogP 3.18, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F
InChIKey: KAHCIMNMSZPRHI-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.89, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FRZXDSUPCFEKPH-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.9, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(C1=NCCN1)CC2)c1ccc(Cl)s1
InChIKey: OLLQXCBDIMYQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.96, ALogP 3.02, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): N#CC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RBMHENINWAAZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.89, ALogP 3.54, HBA 4, HBD 1, PSA 69.96, QED 0.91
Compound (SMILES): NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WOMZXPGLWOSIFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.89, ALogP 2.73, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: CNBKXUUHTVVJEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.9, ALogP 2.5, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ALYQLYNHAPURPD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.01, ALogP 4.3, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CCOC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SLZZYQMELQFPSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.94, ALogP 3.58, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(CO)CC2)c1ccc(Cl)s1
InChIKey: IAMMCOFZLZQCHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.91, ALogP 3.01, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(/C=C/CO)CC2)c1ccc(Cl)s1
InChIKey: IHZSBLSYJJHIIU-YCRREMRBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.94, ALogP 3.57, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NC1C2CCCCC1CC2)c1ccc(Cl)s1
InChIKey: LLPXEFMTHNCKNM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.88, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(NC1C2CCC1(O)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: LRKSZTJQEVWHDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.92, ALogP 2.99, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JARIXOMLQISROZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 2.95, HBA 4, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ONRLTJITOQYFJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.06, ALogP 4.52, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)C12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PTECGOCJXJPCQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.81, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1(CO)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: GYBDFFZMKZVVPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(c1ncc[nH]1)CC2)c1ccc(Cl)s1
InChIKey: RTNOGOZMJZKLLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: ALVBQHIETRKVBZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.11, ALogP 4.36, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCCNC(=O)C1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZMYJJGIAUUXRK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WVTRPWCJXUGFFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544, ALogP 3.88, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NSVAOBVLBQEQFQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.08, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1
InChIKey: JJJBADDMPQTXNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: CQCZOPXBPSUYCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.92, ALogP 2.6, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AADHGUIDUZOYPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.99, ALogP 2.9, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UUHWOCDKWAJHOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.93, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XWIHWJWUCUBRQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 3.09, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: ANSGENIAQXWYPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: AVWQTLJCDZCQFC-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.93, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): O=C1NCCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQRBWHMSQAHSDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.94, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)CCC(F)(F)F)cn1
InChIKey: STZSCJDMNFJVNO-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.41, ALogP 2.09, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C1NCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HAENBDUKPFQEAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.89, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C1NCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRTRJVXDFLYFDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: NBXQCRIMLNZIEK-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.9, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(N)=O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CIBGRKWVIVNYFE-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.93, ALogP 3.16, HBA 5, HBD 1, PSA 98.93, QED 0.68
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GYBQBQZXNAXMIH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.93, ALogP 3.18, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F
InChIKey: KAHCIMNMSZPRHI-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.89, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FRZXDSUPCFEKPH-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.9, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(C1=NCCN1)CC2)c1ccc(Cl)s1
InChIKey: OLLQXCBDIMYQRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.96, ALogP 3.02, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): N#CC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: RBMHENINWAAZET-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 344.89, ALogP 3.54, HBA 4, HBD 1, PSA 69.96, QED 0.91
Compound (SMILES): NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: WOMZXPGLWOSIFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.89, ALogP 2.73, HBA 4, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): NC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: CNBKXUUHTVVJEP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.9, ALogP 2.5, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ALYQLYNHAPURPD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.01, ALogP 4.3, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CCOC(=O)C12CCCCC(CC1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: SLZZYQMELQFPSH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.94, ALogP 3.58, HBA 5, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(CO)CC2)c1ccc(Cl)s1
InChIKey: IAMMCOFZLZQCHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 349.91, ALogP 3.01, HBA 4, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(/C=C/CO)CC2)c1ccc(Cl)s1
InChIKey: IHZSBLSYJJHIIU-YCRREMRBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.94, ALogP 3.57, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NC1C2CCCCC1CC2)c1ccc(Cl)s1
InChIKey: LLPXEFMTHNCKNM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.88, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=S(=O)(NC1C2CCC1(O)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: LRKSZTJQEVWHDS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.92, ALogP 2.99, HBA 4, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JARIXOMLQISROZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.94, ALogP 2.95, HBA 4, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NC12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: ONRLTJITOQYFJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.06, ALogP 4.52, HBA 5, HBD 2, PSA 84.5, QED 0.67
Compound (SMILES): CCOC(=O)C12CCC(Cc3ccccc3C1)C2NS(=O)(=O)c1ccc(Cl)s1
InChIKey: PTECGOCJXJPCQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.99, ALogP 3.81, HBA 5, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): O=S(=O)(NC1C2CCC1(CO)Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: GYBDFFZMKZVVPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.95, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): O=S(=O)(NC1C2CCCCC1(c1ncc[nH]1)CC2)c1ccc(Cl)s1
InChIKey: RTNOGOZMJZKLLB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in human SHSY5Y cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.94, ALogP 3.69, HBA 4, HBD 2, PSA 74.85, QED 0.84
Compound (SMILES): CC(C)(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: ALVBQHIETRKVBZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.11, ALogP 4.36, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCCNC(=O)C1N(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HZMYJJGIAUUXRK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CC(C(F)(F)F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WVTRPWCJXUGFFA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 544, ALogP 3.88, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC(C)C1CCNC(=O)C(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: NSVAOBVLBQEQFQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 518.08, ALogP 3.97, HBA 4, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): CC1(C)CCC(N(Cc2ccc(C(=O)NC3CC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NC1
InChIKey: JJJBADDMPQTXNN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 504.05, ALogP 3.73, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: CQCZOPXBPSUYCC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.92, ALogP 2.6, HBA 5, HBD 1, PSA 88.6, QED 0.77
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AADHGUIDUZOYPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.99, ALogP 2.9, HBA 4, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): NC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: UUHWOCDKWAJHOX-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.93, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XWIHWJWUCUBRQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476, ALogP 3.09, HBA 4, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: ANSGENIAQXWYPA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F
InChIKey: HHLUAUWJQNAVGJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 440.92, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)s2)cn1
InChIKey: AVWQTLJCDZCQFC-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 465.93, ALogP 2.91, HBA 6, HBD 1, PSA 88.6, QED 0.71
Compound (SMILES): O=C1NCCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HQRBWHMSQAHSDN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.94, ALogP 3.32, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTFWPCUEANDSTG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.93, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): O=C1NCCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BABVQHAUMWGULB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.92, ALogP 2.93, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)CCC(F)(F)F)cn1
InChIKey: STZSCJDMNFJVNO-GFCCVEGCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.41, ALogP 2.09, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): O=C1NCCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HAENBDUKPFQEAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.89, ALogP 2.54, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=C1NCCC1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: RRTRJVXDFLYFDD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.86, ALogP 2.15, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cn1
InChIKey: NBXQCRIMLNZIEK-MRXNPFEDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.9, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): CC(C)C[C@H](C(N)=O)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: CIBGRKWVIVNYFE-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.93, ALogP 3.16, HBA 5, HBD 1, PSA 98.93, QED 0.68
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GYBQBQZXNAXMIH-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 454.93, ALogP 3.18, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1F
InChIKey: KAHCIMNMSZPRHI-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.89, ALogP 3.73, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)c(F)c1
InChIKey: FRZXDSUPCFEKPH-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of human gamma secretase in HEK293 cells assessed as reduction of amyloid beta level by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.9, ALogP 3.59, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding constant for TBK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Sgk3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BR1
Assay: Binding constant for SGK3 kinase domain
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Binding constant for IKK-epsilon kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Binding constant for INSRR kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Binding constant for PLK4 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Death-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIK4
Assay: Binding constant for DAPK2 kinase domain
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: SRSF protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPE1
Assay: Binding constant for SRPK3 kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase Nek6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC98
Assay: Binding constant for NEK6 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Binding constant for EIF2AK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Binding constant for RSK4(Kin.Dom.1-N-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Binding constant for RSK4(Kin.Dom.2-C-terminal) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Binding constant for LATS2 kinase domain
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Hormonally up-regulated neu tumor-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P57058
Assay: Binding constant for HUNK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Binding constant for ULK2 kinase domain
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding constant for SLK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding constant for MELK kinase domain
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding constant for ARK5 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding constant for AAK1 kinase domain
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ICK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPZ9
Assay: Binding constant for ICK kinase domain
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Microtubule-associated serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H9
Assay: Binding constant for MAST1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55