lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]cnc12
InChIKey: PWJHRBPKGHHEDX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.19, ALogP 0.18, HBA 6, HBD 4, PSA 142.44, QED 0.49
Compound (SMILES): Cc1cc(-c2cnc3[nH]ccc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GUINRVXRHQCRST-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1cc(-c2nccnc2N)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDRQLLHYWSMVRB-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 2.79, HBA 4, HBD 1, PSA 72.11, QED 0.95
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BWPCKGHHUUVZBJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 635.67, ALogP 0.96, HBA 14, HBD 1, PSA 155.45, QED 0.18
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: SBNVUFMJQUOIKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-SNVBAGLBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1C
InChIKey: JKAHVAHFZKSBFC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.4, ALogP 4.27, HBA 6, HBD 3, PSA 91.68, QED 0.59
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): Cc1cc(-c2cnc3[nH]ccc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: GUINRVXRHQCRST-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.41, ALogP 3.69, HBA 3, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1cc(-c2nccnc2N)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: VDRQLLHYWSMVRB-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 2.79, HBA 4, HBD 1, PSA 72.11, QED 0.95
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(N)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: NHFRWRZPNNFBRN-JTQLQIEISA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.54, ALogP 2.48, HBA 6, HBD 2, PSA 122.46, QED 0.75
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human E6 cells expressing HeLaTetON-NotchdeltaE-NLuc/CLuc-RBP assessed as notch cleavage after 16 hrs by bioluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nnc2n1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FMIRMSNWLXYYFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4)cccn3n1)C2
InChIKey: BXQJZJQFDUGDQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.45, ALogP 3.58, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(Nc3ccc4c(cnn4C)c3)nc12
InChIKey: JOBYUGHYDPKIRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.41, ALogP 4.47, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4OC)cccn3n1)C2
InChIKey: BUFSNNSUCQXNSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(C)c4)cccn3n1)C2
InChIKey: LSUDCLLQEMZTFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: SBNVUFMJQUOIKN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human CDK7/cyclin H/MNAT1 after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CCn1nc(Cl)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: UVJRTECDQCPOJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.91, ALogP 4.68, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1nnc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WCCANVKKUIIMMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccc(Cl)c4)cccn3n1)C2
InChIKey: DHVFLSYZLZMVHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(OC)nc4)cccn3n1)C2
InChIKey: IIJCPDFRXNMOQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nn(C)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: DJONXXKIQRNZNP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 4.11, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4[nH]ncc4C3)nc12
InChIKey: QYHDMAJURANCPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.41, ALogP 3.54, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4)cccn3n1)C2
InChIKey: KFAKCWGZLLMXEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.44, ALogP 2.98, HBA 7, HBD 1, PSA 72.93, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(Cl)cc4)cccn3n1)C2
InChIKey: FQFIYJTUQGASOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4OC)cccn3n1)C2
InChIKey: ZPVUQEALFZYDMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WPJUJEHPNPQSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.52, ALogP 4.81, HBA 6, HBD 1, PSA 60.04, QED 0.49
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(C(F)(F)F)c(F)c3)o2)cc1
InChIKey: JHTFJHHUVZQQDT-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: B8NUK6
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 590.36, ALogP 7.24, HBA 6, HBD 1, PSA 85.84, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1
InChIKey: MTBKGGUWISDLJL-NDEPHWFRSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: B8NUK6
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 599.45, ALogP 7.28, HBA 7, HBD 1, PSA 98.73, QED 0.2
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(OCC(F)(F)F)cc3F)o2)cc1
InChIKey: PFDAIZREODDAGQ-DEOSSOPVSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: B8NUK6
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 620.39, ALogP 7.16, HBA 7, HBD 1, PSA 95.07, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(F)c(F)c3)o2)cc1
InChIKey: AZQFCMJDNRLROF-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Aspergillus
UniProt: B8NUK6
Assay: Binding affinity to Aspergillus fumigatus CYP51 by spectral titration method
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.36, ALogP 6.36, HBA 6, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human E6 cells expressing HeLaTetON-NotchdeltaE-NLuc/CLuc-RBP assessed as notch cleavage after 16 hrs by bioluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nnc2n1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FMIRMSNWLXYYFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4)cccn3n1)C2
InChIKey: BXQJZJQFDUGDQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.45, ALogP 3.58, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(Nc3ccc4c(cnn4C)c3)nc12
InChIKey: JOBYUGHYDPKIRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.41, ALogP 4.47, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4OC)cccn3n1)C2
InChIKey: BUFSNNSUCQXNSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(C)c4)cccn3n1)C2
InChIKey: LSUDCLLQEMZTFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1nc(Cl)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: UVJRTECDQCPOJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.91, ALogP 4.68, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1nnc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WCCANVKKUIIMMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccc(Cl)c4)cccn3n1)C2
InChIKey: DHVFLSYZLZMVHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(OC)nc4)cccn3n1)C2
InChIKey: IIJCPDFRXNMOQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nn(C)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: DJONXXKIQRNZNP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 4.11, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4[nH]ncc4C3)nc12
InChIKey: QYHDMAJURANCPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.41, ALogP 3.54, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4)cccn3n1)C2
InChIKey: KFAKCWGZLLMXEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.44, ALogP 2.98, HBA 7, HBD 1, PSA 72.93, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(Cl)cc4)cccn3n1)C2
InChIKey: FQFIYJTUQGASOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4OC)cccn3n1)C2
InChIKey: ZPVUQEALFZYDMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WPJUJEHPNPQSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.52, ALogP 4.81, HBA 6, HBD 1, PSA 60.04, QED 0.49
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human E6 cells expressing HeLaTetON-NotchdeltaE-NLuc/CLuc-RBP assessed as notch cleavage after 16 hrs by bioluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nnc2n1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FMIRMSNWLXYYFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4)cccn3n1)C2
InChIKey: BXQJZJQFDUGDQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.45, ALogP 3.58, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(Nc3ccc4c(cnn4C)c3)nc12
InChIKey: JOBYUGHYDPKIRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.41, ALogP 4.47, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4OC)cccn3n1)C2
InChIKey: BUFSNNSUCQXNSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(C)c4)cccn3n1)C2
InChIKey: LSUDCLLQEMZTFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1nc(Cl)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: UVJRTECDQCPOJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.91, ALogP 4.68, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1nnc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WCCANVKKUIIMMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccc(Cl)c4)cccn3n1)C2
InChIKey: DHVFLSYZLZMVHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(OC)nc4)cccn3n1)C2
InChIKey: IIJCPDFRXNMOQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nn(C)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: DJONXXKIQRNZNP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 4.11, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4[nH]ncc4C3)nc12
InChIKey: QYHDMAJURANCPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.41, ALogP 3.54, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4)cccn3n1)C2
InChIKey: KFAKCWGZLLMXEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.44, ALogP 2.98, HBA 7, HBD 1, PSA 72.93, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(Cl)cc4)cccn3n1)C2
InChIKey: FQFIYJTUQGASOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4OC)cccn3n1)C2
InChIKey: ZPVUQEALFZYDMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WPJUJEHPNPQSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.52, ALogP 4.81, HBA 6, HBD 1, PSA 60.04, QED 0.49
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human E6 cells expressing HeLaTetON-NotchdeltaE-NLuc/CLuc-RBP assessed as notch cleavage after 16 hrs by bioluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nnc2n1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FMIRMSNWLXYYFB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4)cccn3n1)C2
InChIKey: BXQJZJQFDUGDQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 358.45, ALogP 3.58, HBA 6, HBD 1, PSA 60.04, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(Nc3ccc4c(cnn4C)c3)nc12
InChIKey: JOBYUGHYDPKIRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 372.41, ALogP 4.47, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4OC)cccn3n1)C2
InChIKey: BUFSNNSUCQXNSC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(C)c4)cccn3n1)C2
InChIKey: LSUDCLLQEMZTFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.46, ALogP 3.29, HBA 7, HBD 1, PSA 72.93, QED 0.59
Compound (SMILES): CCn1nc(Cl)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: UVJRTECDQCPOJU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.91, ALogP 4.68, HBA 6, HBD 1, PSA 60.04, QED 0.52
Compound (SMILES): CCn1nnc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WCCANVKKUIIMMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccc(Cl)c4)cccn3n1)C2
InChIKey: DHVFLSYZLZMVHF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(OC)nc4)cccn3n1)C2
InChIKey: IIJCPDFRXNMOQQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCc1nn(C)c2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: DJONXXKIQRNZNP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 404.49, ALogP 4.11, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4[nH]ncc4C3)nc12
InChIKey: QYHDMAJURANCPL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 362.41, ALogP 3.54, HBA 5, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cccnc4)cccn3n1)C2
InChIKey: KFAKCWGZLLMXEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.44, ALogP 2.98, HBA 7, HBD 1, PSA 72.93, QED 0.61
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccc(Cl)cc4)cccn3n1)C2
InChIKey: FQFIYJTUQGASOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 392.89, ALogP 4.24, HBA 6, HBD 1, PSA 60.04, QED 0.56
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4OC)cccn3n1)C2
InChIKey: ZPVUQEALFZYDMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): CCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WPJUJEHPNPQSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.52, ALogP 4.81, HBA 6, HBD 1, PSA 60.04, QED 0.49
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human E6 cells expressing HeLaTetON-NotchdeltaE-NLuc/CLuc-RBP assessed as notch cleavage after 16 hrs by bioluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57