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Compound Detail

CHEMBL448987

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CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448987
Phase Preclinical
Structure Type MOL
InChI Key QQXHCWVASSFMJS-JSGCOSHPSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
1.50
ALogP
3
HBA
3
HBD
91.1
PSA (Ų)
0.64
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 C16H25N3O3
MW 307.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.05

Activity Summary

IC50 4 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.5 6.345 315.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 315.0 nM 6.5 Inhibition of ovine CAPN2 18571418
Unchecked IC50 = 315.0 nM 6.5 Inhibition of ovine CAPN2 using BODIPY-labeled casein substrate by fluorometric ... 21955158
Unchecked IC50 = 650.0 nM 6.19 Inhibition of ovine CAPN1 18571418
Unchecked IC50 = 650.0 nM 6.19 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