Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3673270

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673270
Phase Preclinical
Structure Type MOL
InChI Key XNKWERCTKCULEN-OPZJAVCUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

736.8
MW (Da)
2.70
ALogP
9
HBA
6
HBD
234.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H40N4O11S
MW 736.80
Aromatic Rings 3
Heavy Atoms 52
NP-Likeness -0.15

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.0 7.0 100.0 2
Caspase-7
CHEMBL3468
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 100.0 nM 7.0 Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular l... -
Caspase-3 IC50 = 100.0 nM 7.0 In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... -
Caspase-7 IC50 = 1800.0 nM 5.75 Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... -

Data from ChEMBL 36 via Core Engine