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Compound Detail

CHEMBL296142

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CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(=O)NO)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296142
Phase Preclinical
Structure Type MOL
InChI Key OHSLOLSYLUBGHH-DJZRFWRSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
1.42
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31N3O5
MW 393.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interstitial collagenase
CHEMBL332
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interstitial collagenase IC50 = 460.0 nM 6.34 Inhibition of Matrix Metallo Proteinase-1 (MMP-1) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00303-4 Interstitial collagenase 1

Data from ChEMBL 36 via Core Engine