lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human InsR using myelin basic protein as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged EZH2 Y641N mutant in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 by scintillation counting in presence of [3H]SAM
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using poly[Glu:Tyr] (4:1) as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 334.12 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccccc24)C3=O)cn1
InChIKey: VSDFLVWDQNDGDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 0, PSA 60.13, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(Cl)cc24)C3=O)cn1
InChIKey: MQHHEMMMFJUBNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.88, ALogP 3.81, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AGHXCKLYYIUDCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.44, ALogP 4.17, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIKey: SGTHQYCRONMHFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.86, ALogP 3.13, HBA 5, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1
InChIKey: POIMVAXYUDZQEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.31, ALogP 3.79, HBA 5, HBD 1, PSA 75.92, QED 0.52
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21
InChIKey: OGYMPWVOEIVPSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: RTBMKGJLRAAEMT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: ZTUMLDSAUNEAPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.92, ALogP 3.63, HBA 6, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: LRGYTDXXVVUMFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21
InChIKey: ZTHHRTTWQRBLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIKey: AHTSJPMFFNYOLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21
InChIKey: CZGWWIUWNQGMMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21
InChIKey: QKLJSGJGYNGBER-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: GQPLJGYPBRJRDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: VMSOTCHPXVSCJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.4, ALogP 2.66, HBA 7, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: HGFAJEPTMZEYKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.44, ALogP 3.51, HBA 6, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)c(F)c24)C3=O)cn1
InChIKey: SOWUEDNFEKMNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: MSTHRPWVHMBEDE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4c(F)cc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: ROILOPRQCLXNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of wild type EML4-ALK (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1152R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK L1196M mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9HC35
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccccc24)C3=O)cn1
InChIKey: VSDFLVWDQNDGDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 0, PSA 60.13, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(Cl)cc24)C3=O)cn1
InChIKey: MQHHEMMMFJUBNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.88, ALogP 3.81, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AGHXCKLYYIUDCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.44, ALogP 4.17, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIKey: SGTHQYCRONMHFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.86, ALogP 3.13, HBA 5, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1
InChIKey: POIMVAXYUDZQEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.31, ALogP 3.79, HBA 5, HBD 1, PSA 75.92, QED 0.52
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21
InChIKey: OGYMPWVOEIVPSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: RTBMKGJLRAAEMT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: ZTUMLDSAUNEAPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.92, ALogP 3.63, HBA 6, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: LRGYTDXXVVUMFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21
InChIKey: ZTHHRTTWQRBLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIKey: AHTSJPMFFNYOLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21
InChIKey: CZGWWIUWNQGMMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21
InChIKey: QKLJSGJGYNGBER-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: GQPLJGYPBRJRDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: VMSOTCHPXVSCJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.4, ALogP 2.66, HBA 7, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: HGFAJEPTMZEYKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.44, ALogP 3.51, HBA 6, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)c(F)c24)C3=O)cn1
InChIKey: SOWUEDNFEKMNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: MSTHRPWVHMBEDE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4c(F)cc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: ROILOPRQCLXNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccccc24)C3=O)cn1
InChIKey: VSDFLVWDQNDGDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 0, PSA 60.13, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(Cl)cc24)C3=O)cn1
InChIKey: MQHHEMMMFJUBNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.88, ALogP 3.81, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AGHXCKLYYIUDCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.44, ALogP 4.17, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIKey: SGTHQYCRONMHFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.86, ALogP 3.13, HBA 5, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1
InChIKey: POIMVAXYUDZQEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.31, ALogP 3.79, HBA 5, HBD 1, PSA 75.92, QED 0.52
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21
InChIKey: OGYMPWVOEIVPSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: RTBMKGJLRAAEMT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: ZTUMLDSAUNEAPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.92, ALogP 3.63, HBA 6, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: LRGYTDXXVVUMFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21
InChIKey: ZTHHRTTWQRBLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIKey: AHTSJPMFFNYOLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21
InChIKey: CZGWWIUWNQGMMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21
InChIKey: QKLJSGJGYNGBER-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: GQPLJGYPBRJRDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: VMSOTCHPXVSCJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.4, ALogP 2.66, HBA 7, HBD 0, PSA 77.43, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: HGFAJEPTMZEYKW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 455.44, ALogP 3.51, HBA 6, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4ccc(C(F)(F)F)c(F)c24)C3=O)cn1
InChIKey: SOWUEDNFEKMNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4cc(F)c(C(F)(F)F)cc24)C3=O)cn1
InChIKey: MSTHRPWVHMBEDE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cn(C)c4c(F)cc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: ROILOPRQCLXNJN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.43, ALogP 3.65, HBA 6, HBD 0, PSA 65.06, QED 0.43
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN([C@H](C)c2cn(C)c4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: UILXLQNRZWNXLV-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.47, ALogP 4.07, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccccc24)C3=O)cn1
InChIKey: VSDFLVWDQNDGDM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 0, PSA 60.13, QED 0.55
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(Cl)cc24)C3=O)cn1
InChIKey: MQHHEMMMFJUBNV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.88, ALogP 3.81, HBA 5, HBD 0, PSA 60.13, QED 0.51
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cccc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: AGHXCKLYYIUDCG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.44, ALogP 4.17, HBA 5, HBD 0, PSA 60.13, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccccc4c2Cl)C3=O)cn1
InChIKey: SGTHQYCRONMHFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.86, ALogP 3.13, HBA 5, HBD 1, PSA 75.92, QED 0.57
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1
InChIKey: POIMVAXYUDZQEV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.31, ALogP 3.79, HBA 5, HBD 1, PSA 75.92, QED 0.52
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21
InChIKey: OGYMPWVOEIVPSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: RTBMKGJLRAAEMT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 437.89, ALogP 2.66, HBA 7, HBD 0, PSA 74.29, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21
InChIKey: ZTUMLDSAUNEAPB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.92, ALogP 3.63, HBA 6, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: LRGYTDXXVVUMFV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(C(F)(F)F)cc21
InChIKey: ZTHHRTTWQRBLOV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cccc(C(F)(F)F)c21
InChIKey: AHTSJPMFFNYOLP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 469.47, ALogP 3.99, HBA 6, HBD 0, PSA 65.06, QED 0.45
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2nc(C(F)(F)F)ccc21
InChIKey: CZGWWIUWNQGMMH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ncc21
InChIKey: QKLJSGJGYNGBER-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)cnc21
InChIKey: CVSZEQAPNUBXIH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): CCn1nc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(C(F)(F)F)ccc21
InChIKey: GQPLJGYPBRJRDH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 470.46, ALogP 3.39, HBA 7, HBD 0, PSA 77.95, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(Cc2cnn4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: VMSOTCHPXVSCJY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in CHO cells overexpressing human wild type APP assessed as reduction of amyloid beta 42 level after 24 hrs by ELISA
Measurement: IC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.4, ALogP 2.66, HBA 7, HBD 0, PSA 77.43, QED 0.49