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Compound Detail

CHEMBL3673262

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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(C)(=O)=O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3673262
Phase Preclinical
Structure Type MOL
InChI Key ACPNTFIHYLLTHQ-QUKXJIHKSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

674.7
MW (Da)
1.27
ALogP
9
HBA
6
HBD
234.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N4O11S
MW 674.73
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 0.01

Activity Summary

IC50 10 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.22 7.1633 60.0 3
Caspase-7
CHEMBL3468
 IC50 6.1 6.1 800.0 3
Caspase-1
CHEMBL4801
 IC50 5.7 5.6933 2000.0 3
Caspase-4
CHEMBL2226
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 60.0 nM 7.22 Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular l... -
Caspase-3 IC50 = 60.0 nM 7.22 In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... -
Caspase-3 IC50 = 90.0 nM 7.05 Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... -
Caspase-7 IC50 = 800.0 nM 6.1 Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... -
Caspase-7 IC50 = 800.0 nM 6.1 Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... -
Caspase-7 IC50 = 800.0 nM 6.1 In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... -
Caspase-1 IC50 = 2000.0 nM 5.7 Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... -
Caspase-1 IC50 = 2000.0 nM 5.7 In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... -
Caspase-1 IC50 = 2100.0 nM 5.68 Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... -
Caspase-4 IC50 = 2800.0 nM 5.55 Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10... -

Data from ChEMBL 36 via Core Engine