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Compound Detail

CHEMBL482298

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CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)s1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482298
Phase Preclinical
Structure Type MOL
InChI Key QMGKYMPADZTDHG-WFASDCNBSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
2.04
ALogP
5
HBA
2
HBD
92.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O4S
MW 352.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.27

Activity Summary

IC50 4 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.07 6.715 85.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 85.0 nM 7.07 Inhibition of ovine CAPN2 18571418
Unchecked IC50 = 85.0 nM 7.07 Inhibition of ovine CAPN2 using BODIPY-labeled casein substrate by fluorometric ... 21955158
Unchecked IC50 = 440.0 nM 6.36 Inhibition of ovine CAPN1 18571418
Unchecked IC50 = 440.0 nM 6.36 Inhibition of ovine CAPN1 using BODIPY-labeled casein substrate by fluorometric ... 21955158

Literature References

PubMed DOI Target Context # Activities
18571418 10.1016/j.bmc.2008.05.048 Unchecked 3
21955158 10.1021/jm200471r Unchecked 2

Data from ChEMBL 36 via Core Engine