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Compound Detail

CHEMBL1892491

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

Basic Information

ChEMBL ID CHEMBL1892491
Phase Preclinical
Structure Type BOTH
InChI Key XNZHJADQXXCSFV-OCCSQVGLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
0.99
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H31N3O5
MW 357.45
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-9
CHEMBL4523126
 IC50 5.17 5.17 6680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-9 IC50 = 6680.0 nM 5.17 Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calp... -

Data from ChEMBL 36 via Core Engine