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Compound Detail

CHEMBL3678065

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CC(C)[C@H](NC(=O)C(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678065
Phase Preclinical
Structure Type MOL
InChI Key XDTNISVZIRJASF-DUQXNPHYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

739.8
MW (Da)
1.69
ALogP
10
HBA
6
HBD
247.3
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 C35H41N5O11S
MW 739.80
Aromatic Rings 3
Heavy Atoms 52
NP-Likeness 0.03

Activity Summary

IC50 2 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 1
Caspase-7
CHEMBL3468
 IC50 5.05 5.05 8900.0 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-7 IC50 = 8900.0 nM 5.05 Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... -

Data from ChEMBL 36 via Core Engine