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Compound Detail

CHEMBL3929256

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CN[C@@H](C)C(=O)NC(Cc1ccc(OCc2ccc(C(=O)N[C@H]3CC(C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)C1CCCC[C@@H]1C(=O)NC1CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929256
Phase Preclinical
Structure Type MOL
InChI Key ZGWHKKCFHWPWTG-YSMPXDCXSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

1079.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C63H82N8O8
MW 1079.40

Activity Summary

IC50 8 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase XIAP
CHEMBL4198
 IC50 10.22 9.45 0.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase XIAP IC50 = 0.06 nM 10.22 Fluorescence Polarization Assay: Assays were performed in black, flat-bottom, 38... -
E3 ubiquitin-protein ligase XIAP IC50 = 0.06 nM 10.22 Fluorescence Polarization Assay: Assays were performed in black, flat-bottom, 38... -
E3 ubiquitin-protein ligase XIAP IC50 = 0.25 nM 9.6 Fluorescence Polarization Assay: Assays were performed in black, flat-bottom, 38... -
E3 ubiquitin-protein ligase XIAP IC50 = 0.25 nM 9.6 Fluorescence Polarization Assay: Assays were performed in black, flat-bottom, 38... -
E3 ubiquitin-protein ligase XIAP IC50 = 0.62 nM 9.21 AlphaScreen Assay: Assays were performed in white, flat-bottom, 384-well ProxiPl... -
E3 ubiquitin-protein ligase XIAP IC50 = 0.62 nM 9.21 AlphaScreen Assay: Assays were performed in white, flat-bottom, 384-well ProxiPl... -
E3 ubiquitin-protein ligase XIAP IC50 = 1.7 nM 8.77 AlphaScreen Assay: Assays were performed in white, flat-bottom, 384-well ProxiPl... -
E3 ubiquitin-protein ligase XIAP IC50 = 1.7 nM 8.77 AlphaScreen Assay: Assays were performed in white, flat-bottom, 384-well ProxiPl... -

Data from ChEMBL 36 via Core Engine