lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCn3cncc3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: FVPQYGSYGOKFLW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 569.56, ALogP 3.75, HBA 9, HBD 2, PSA 128.98, QED 0.21
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: UAFRGDNTZQMZFA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.53, ALogP 2.4, HBA 11, HBD 2, PSA 154.76, QED 0.21
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of human MEG2 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human PTPalpha expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human PTPalpha expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Activation of FFA1 in mouse islets assessed as glucose-dependent insulin secretion
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1
InChIKey: DRMJRHUMYBYDIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 expressed in sf9 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 372.43, ALogP 2.98, HBA 5, HBD 1, PSA 82.87, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1073.4
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1ccc(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)cc1F
InChIKey: CMRYHKUOCWIKMH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 458.97, ALogP 4.48, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP7 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1ccccc1-c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIKey: RUPXKSLKGSSZCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 345.44, ALogP 5.29, HBA 2, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Competitive inhibition of His-tagged human XIAP BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1073.4
Compound (SMILES): CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 532.63, ALogP 2.4, HBA 9, HBD 4, PSA 132.61, QED 0.27
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human PTPalpha expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of human MKP3 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of human MKP3 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCCCCCCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
InChIKey: AVAOWCBMADPQBJ-RJLOISGXSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to human cIAP1 BIR3 domain after 2 to 3 hrs by fluorescence polarization-based assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1073.4
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of human PRL1 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of human PRL1 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: NXUHVWMBPOFLMA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.51, ALogP 3.14, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16828
Assay: Inhibition of human MKP3 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93096
Assay: Inhibition of human PRL1 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human Cdc14A expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human Cdc14A expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human PRL3 expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human PTPB expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human PTPB expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human Cdc14A expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB preincubated with compound for 30 mins before pNPP substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1
InChIKey: JPWASJCSEDYSDE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human PTPB expressed in Escherichia coli after 5 mins by microplate spectrophotometer analysis
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 380.47, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)C(=O)NCc3ccco3)CC2)cc1
InChIKey: QAXOVMMDPXUGKF-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Competitive inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB assessed as production of p-nitrophenol from pNPP substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 482.61, ALogP 3.03, HBA 7, HBD 2, PSA 87.05, QED 0.48
Compound (SMILES): CC(NC(=O)C(=O)NCc1cccnc1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: OXAZEQNCEUDROZ-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Competitive inhibition of Mycobacterium tuberculosis N-terminal His6-tagged PTPB assessed as production of p-nitrophenol from pNPP substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.6, ALogP 2.97, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1
InChIKey: MTXOQAHHCQIOPA-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 408.41, ALogP 1.8, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCO)cn1
InChIKey: FKFVZYAGWHPLBU-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 82.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 380.4, ALogP 1.62, HBA 5, HBD 3, PSA 96.25, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1
InChIKey: SJUXEADOOTWBQZ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.5, ALogP 2.72, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1
InChIKey: ZLSHEHXHQAYGCO-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 406.48, ALogP 3.99, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIKey: INPIJMMJIYSUTN-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 436.46, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1
InChIKey: ZOCNPBZODMOPIV-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.49, ALogP 2.93, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CO)cn1
InChIKey: WTWPZLNUJKBXKV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.45, ALogP 2.35, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCO)cn1
InChIKey: FNNINZNYEROZDW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 422.48, ALogP 2.74, HBA 5, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1
InChIKey: BMOCRUPXBPXIDF-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.58, ALogP 3.85, HBA 5, HBD 2, PSA 79.26, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DURMKQJKTCDZSJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.56, ALogP 3.46, HBA 5, HBD 2, PSA 79.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: NFNBEZTVDDCWJB-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.5, ALogP 2.68, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KIOSUCQKBFJHJW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KNVGLHUWSORNBW-HXOBKFHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1
InChIKey: NNOFJBXUZPTMFY-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 501.62, ALogP 4.24, HBA 5, HBD 2, PSA 79.26, QED 0.54
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1
InChIKey: GOWXCQHLZOLDPC-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.57, ALogP 4.03, HBA 5, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SSPORCPQXWFZQQ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.53, ALogP 2.3, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CN(C)C(=O)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: OKDPJGFVONTIBH-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 2.14, HBA 6, HBD 2, PSA 99.57, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1
InChIKey: OQUHWHUICWTGQJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 477.56, ALogP 2.69, HBA 6, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC)cn1
InChIKey: ZTHMSKAZMYITIW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.49, ALogP 2.58, HBA 5, HBD 3, PSA 88.05, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1
InChIKey: WHXLEMAORSOGRZ-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 435.52, ALogP 2.92, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1
InChIKey: DLEUNUNOIADUGD-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.55, ALogP 3.36, HBA 5, HBD 3, PSA 88.05, QED 0.49
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1
InChIKey: OYSWPIMRDJSCJW-HRTMPFAESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.61, ALogP 3.26, HBA 6, HBD 4, PSA 108.28, QED 0.38
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCc2ccccc2)cn1
InChIKey: KIUCLWXKKIMRFD-QHCPKHFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 497.59, ALogP 4.15, HBA 5, HBD 3, PSA 88.05, QED 0.35
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: KLJYBGHIYLAIJK-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.6, ALogP 4, HBA 5, HBD 3, PSA 88.05, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNCC2CCOCC2)cn1
InChIKey: DJJNHFXUJZZRIH-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.61, ALogP 3.38, HBA 6, HBD 3, PSA 97.28, QED 0.41
Compound (SMILES): CCC[C@H](NCCC(C)C)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: UQOVKJIOGKKWIX-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.58, ALogP 3.46, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NC(CC)CC)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: JKSOIFFXGYBIHA-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.58, ALogP 3.6, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NCCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: ZPHGFZZXUVZVFX-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.57, ALogP 3.93, HBA 5, HBD 2, PSA 62.19, QED 0.55
Compound (SMILES): CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: YEDJGIAMRHLBCX-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.55, ALogP 3.89, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCC[C@H](NC1Cc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SPNSYYZDTXOIIC-QFIPXVFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.61, ALogP 3.58, HBA 5, HBD 2, PSA 62.19, QED 0.65
Compound (SMILES): CCC[C@H](NC1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: JEYWVZNITKXMAA-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.63, ALogP 3.97, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](NC1COc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: BOFBOKLRCCXCOC-LBAQZLPGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 439.6, ALogP 3.41, HBA 6, HBD 2, PSA 71.42, QED 0.63
Compound (SMILES): CCC[C@H](NC1CCc2cc(Cl)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DHKAZVAQQFUSEE-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 472.08, ALogP 4.62, HBA 5, HBD 2, PSA 62.19, QED 0.56
Compound (SMILES): CCC[C@H](NC1CCc2cccc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: ZQZDVBKDVXHBPB-AKRCKQFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.08, ALogP 4.62, HBA 5, HBD 2, PSA 62.19, QED 0.56
Compound (SMILES): CCC[C@H](NC1CCc2cc(F)ccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: BISRUWVRRYLPDL-WCSIJFPASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 455.62, ALogP 4.11, HBA 5, HBD 2, PSA 62.19, QED 0.6
Compound (SMILES): CCC[C@H](NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KSECKJGIGTVRJF-AKRCKQFNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human HeLa cells assessed as inhibition of amyloid beta (1 to 40) production by DELFIA-based immunoassay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 473.61, ALogP 4.25, HBA 5, HBD 2, PSA 62.19, QED 0.57
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KSECKJGIGTVRJF-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.61, ALogP 4.25, HBA 5, HBD 2, PSA 62.19, QED 0.57
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCCCC2)cn1
InChIKey: NNLOMIQJKYIBQF-URXFXBBRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 487.64, ALogP 4.64, HBA 5, HBD 2, PSA 62.19, QED 0.54
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNC(C)C)cn1
InChIKey: FIJKEHHUIPTQRA-UGKGYDQZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 461.6, ALogP 4.15, HBA 5, HBD 3, PSA 70.98, QED 0.5
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1
InChIKey: BAVKGRNZJHKGCG-RXVVDRJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 447.57, ALogP 3.71, HBA 5, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1
InChIKey: FHIHMMBLXDSEHQ-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 489.61, ALogP 3.48, HBA 6, HBD 2, PSA 71.42, QED 0.56
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
InChIKey: VFCRKLWBYMDAED-REWPJTCUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.66, ALogP 4.79, HBA 5, HBD 3, PSA 70.98, QED 0.45
Compound (SMILES): CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(F)(F)F)cn1
InChIKey: UZCHMOJAHQYHCT-PXNSSMCTSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 501.54, ALogP 4.3, HBA 5, HBD 3, PSA 70.98, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CC(=O)OC)cn1
InChIKey: MTXOQAHHCQIOPA-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.41, ALogP 1.8, HBA 6, HBD 2, PSA 102.32, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCO)cn1
InChIKey: FKFVZYAGWHPLBU-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.4, ALogP 1.62, HBA 5, HBD 3, PSA 96.25, QED 0.62
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1
InChIKey: SJUXEADOOTWBQZ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.5, ALogP 2.72, HBA 5, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(CC)CC)cn1
InChIKey: ZLSHEHXHQAYGCO-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.48, ALogP 3.99, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1
InChIKey: INPIJMMJIYSUTN-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 436.46, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1
InChIKey: ZOCNPBZODMOPIV-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.49, ALogP 2.93, HBA 6, HBD 2, PSA 102.32, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CO)cn1
InChIKey: WTWPZLNUJKBXKV-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 408.45, ALogP 2.35, HBA 5, HBD 3, PSA 96.25, QED 0.59
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCO)cn1
InChIKey: FNNINZNYEROZDW-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 422.48, ALogP 2.74, HBA 5, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CCN2CCCC2)cn1
InChIKey: BMOCRUPXBPXIDF-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.58, ALogP 3.85, HBA 5, HBD 2, PSA 79.26, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: DURMKQJKTCDZSJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.56, ALogP 3.46, HBA 5, HBD 2, PSA 79.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: NFNBEZTVDDCWJB-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 433.5, ALogP 2.68, HBA 5, HBD 2, PSA 79.26, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KIOSUCQKBFJHJW-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: KNVGLHUWSORNBW-HXOBKFHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.58, ALogP 3.7, HBA 5, HBD 2, PSA 79.26, QED 0.55
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)C2CCCCC2)c1
InChIKey: NNOFJBXUZPTMFY-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 501.62, ALogP 4.24, HBA 5, HBD 2, PSA 79.26, QED 0.54
Compound (SMILES): CC(C)(CN1CCCC1)n1cnc(NC(=O)[C@@H](NC(=O)Cc2cc(F)cc(F)c2)c2ccccc2)c1
InChIKey: GOWXCQHLZOLDPC-VWLOTQADSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 495.57, ALogP 4.03, HBA 5, HBD 2, PSA 79.26, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: SSPORCPQXWFZQQ-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.53, ALogP 2.3, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): CN(C)C(=O)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIKey: OKDPJGFVONTIBH-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.58, ALogP 2.14, HBA 6, HBD 2, PSA 99.57, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCOCC2)cn1
InChIKey: OQUHWHUICWTGQJ-FQEVSTJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human H4 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta (1 to 40) production by whole cell assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.56, ALogP 2.69, HBA 6, HBD 2, PSA 88.49, QED 0.55