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Compound Detail

CHEMBL87229

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CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87229
Phase Preclinical
Structure Type MOL
InChI Key IYJLBIPCLHKYKU-YADHBBJMSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
2.36
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O5
MW 455.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.09

Activity Summary

Ki 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil collagenase
CHEMBL4588
 Ki 8.7 8.2 2.0 2
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.48 8.48 3.3 1
Stromelysin-1
CHEMBL283
 Ki 7.82 7.82 15.0 4
Interstitial collagenase
CHEMBL332
 Ki 5.84 5.8333 1450.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase Ki = 2.0 nM 8.7 Inhibition of human neutrophil collagenase (HNC), MMP-8 7629797
Matrix metalloproteinase-9 Ki = 3.3 nM 8.48 Inhibition of human Matrix metalloprotease-9 -
Stromelysin-1 Ki = 15.0 nM 7.82 Inhibitory potency against human stromelysin, MMP-3 7629797
Stromelysin-1 Ki = 15.0 nM 7.82 Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 -
Stromelysin-1 Ki = 15.0 nM 7.82 Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 -
Stromelysin-1 Ki = 15.14 nM 7.82 Inhibition of MMP3 17275314
Neutrophil collagenase Ki = 20.0 nM 7.7 Inhibition of human neutrophil collagenase, matrix metalloprotease-8 -
Interstitial collagenase Ki = 1450.0 nM 5.84 Inhibitory potency against human fibroblast collagenase, MMP-1 7629797
Interstitial collagenase Ki = 1450.0 nM 5.84 Inhibition of human fibroblast collagenase, matrix metalloprotease-1 -
Interstitial collagenase Ki = 1500.0 nM 5.82 Inhibition of human fibroblast collagenase, matrix metalloprotease-1 -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00032-O Stromelysin-1 2
7629797 10.1021/jm00014a010 Interstitial collagenase 1
7629797 10.1021/jm00014a010 Stromelysin-1 1
7629797 10.1021/jm00014a010 Neutrophil collagenase 1
- 10.1016/0960-894X(95)00032-O Interstitial collagenase 1
- 10.1016/0960-894X(95)00032-O Neutrophil collagenase 1
- 10.1016/0960-894X(95)00033-P Matrix metalloproteinase-9 1
- 10.1016/0960-894X(95)00033-P Neutrophil collagenase 1
- 10.1016/0960-894X(95)00033-P Interstitial collagenase 1
- 10.1016/0960-894X(95)00033-P Stromelysin-1 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1

Data from ChEMBL 36 via Core Engine