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Compound Detail

CHEMBL482296

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CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482296
Phase Preclinical
Structure Type MOL
InChI Key KAWBOPKLHZHXET-JSGCOSHPSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.23
ALogP
4
HBA
2
HBD
75.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N2O3S
MW 324.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.585 100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of ovine CAPN2 18571418
Unchecked IC50 = 100.0 nM 7.0 Inhibition of ovine CAPN2 using BODIPY-labeled casein substrate by fluorometric ... 21955158
Unchecked IC50 = 680.0 nM 6.17 Inhibition of ovine CAPN1 18571418
Unchecked IC50 = 680.0 nM 6.17 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