lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR2 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1085.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT4 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 kinase domain using N-terminal 5-carboxyfluorescein-tagged Leu-Pro-Leu-Asp-Lys-Asp-Tyr-Tyr-Val-Val-Arg as substrate after 30 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 333.39, ALogP 2.74, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: NMLATCDGFYOQGB-DCMCIBSESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1037.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UJONUJWQMPOLGZ-DSNABAJCSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1065.33
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: ZKVMGHUNBFIVQU-BTQIASGJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1093.38
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: DXCPTXCRBFZDAZ-JRNDJQCJSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1149.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to BIR3 domain of XIAP by fluorescence polarization assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1197.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCOCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: CAABEPVOUKDUDS-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1137.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UDMWALGUCNANOV-CEQBHCGOSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1085.32
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Binding affinity to human FR2 expressed in human HeLa R1-11 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins prior to EPO-induction measured after 30 to 45 mins
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1
InChIKey: KWXJZQMGEXSJRF-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 333.39, ALogP 2.74, HBA 3, HBD 1, PSA 73.2, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1197.54
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in [3H]MTX uptake at pH 5.5 measured over 2 mins by Dixon plot analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: XXXPSYBQNILIFB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.34, ALogP 3.73, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins prior to IL6-induction measured after 30 to 45 mins
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human POP expressed in Escherichia coli BL21 pre-incubated for 30 mins before ZGP-pNA substrate addition
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): O=C(c1cccc2c1C(=O)N(Cc1ccccc1)C2)N1CCCC1
InChIKey: LDBQJXCAMFZXQH-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 30 mins before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.39, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: RLPWJSZVGNKKIJ-YBEGZINPSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1121.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCc2ccc(CCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YJVTYNNPLFCDNS-KDWLGRJZSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1197.54
Compound (SMILES): Nc1nc2[nH]c(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)cc2c(=O)[nH]1
InChIKey: VMGGIKVXYOZFJO-ZDUSSCGKSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human IGROV1 cells assessed as decrease in incorporation of [14C(U)glycine into [14C]formyl GAR formation after 24 hrs
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP assessed as affinity constant of second step of inhibition pre-incubated for 2 hrs before addition of ZGP-pNA substrate and measured every 30 secs for first 60 mins followed by every 2 mins for next 5 hrs by dilution assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): Cc1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: HTMCBXLLCSRXLQ-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain using N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 270.34, ALogP 2.7, HBA 4, HBD 2, PSA 66.73, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
InChIKey: AUHQVJXPKRFCST-KRWDZBQOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP pre-incubated for 30 mins before addition of ZGP-pNA substrate by absorbance assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.4, ALogP 2.97, HBA 3, HBD 0, PSA 64.41, QED 0.86
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MV411 cells assessed as inhibition of cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 in human MV411 cells assessed as inhibition of cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1
InChIKey: MVPRWLBKNHWFPM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Fluorescence Polarization Kinase Assay: The compounds of the present invention are also specific inhibitors of c-Kit. Selection of preferred compounds of Formula I for use as c-Kit inhibitors was performed in the following manner using an in vitro kinase assay to measure inhibition of the isolated kinase domain of the human c-kit receptor in a fluorescence polarization (FP) protocol. The c-kit assay utilized the fluorescein-labeled phosphopeptide and the anti-phosphotyrosine antibody included in the Panvera Phospho-Tyrosine Kinase Kit (Green) supplied by Invitrogen. When c-kit phosphorylated the poly Glu4Tyr, the fluorescein-labeled phosphopeptide was displaced from the anti-phosphotyrosine antibody by the phosphorylated poly Glu4Tyr, thus decreasing the FP value.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 488.64, ALogP 4, HBA 6, HBD 2, PSA 97.28, QED 0.61
Compound (SMILES): CS(=O)(=O)CCN1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: SPZDCHRXPBSIHM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA in human TF1 cells assessed as inhibition of NGF-induced cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.62, ALogP 3.72, HBA 6, HBD 2, PSA 118.95, QED 0.62
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIKey: DSLCRNMTGWECHB-FHZYATBESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.66, ALogP 4.93, HBA 7, HBD 2, PSA 82.89, QED 0.39
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: IDSIFGQKRCZJMK-BPXKWBHBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 521, ALogP 3.91, HBA 6, HBD 0, PSA 86.74, QED 0.57
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-42 production
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: AMXSRXZYBDALJG-XERREHJYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.98, ALogP 3.52, HBA 6, HBD 0, PSA 86.74, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells transfected with human APPSOW and APPLON after 5 hrs by sandwich immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIKey: JWTIQBSIQMCAQD-NYDSKATKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell membranes transfected with human APPSOW and APPLON mutant after 5 hrs by sandwich immunoassay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.03, ALogP 4.3, HBA 6, HBD 0, PSA 86.74, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)c1c(-c2cccc(OCCCCCCCN(C)Cc3ccccc3)c2)oc2ccccc12
InChIKey: JLERCSLLIVKOQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 561.72, ALogP 8.8, HBA 5, HBD 0, PSA 51.91, QED 0.09
Compound (SMILES): COc1cccc(C(=O)c2c(-c3cccc(OCCCCCCCN(C)Cc4ccccc4)c3)oc3ccccc23)c1
InChIKey: PYHGCNIYRRGMIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 561.72, ALogP 8.8, HBA 5, HBD 0, PSA 51.91, QED 0.09