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Compound Detail

CHEMBL59023

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CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59023
Phase Preclinical
Structure Type MOL
InChI Key RRLGEVWMENCJGJ-IRLDBZIGSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
2.61
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 -0.08

Activity Summary

Ki 8 meas. best 9.51
IC50 3 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 Ki 9.51 9.51 0.3 1
72 kDa type IV collagenase
CHEMBL333
 IC50 9.51 9.51 0.3 1
Stromelysin-1
CHEMBL283
 IC50 7.85 7.85 14.0 1
Stromelysin-1
CHEMBL283
 Ki 7.85 7.85 14.0 4
Interstitial collagenase
CHEMBL332
 IC50 7.58 7.58 26.0 1
Interstitial collagenase
CHEMBL332
 Ki 7.58 7.58 26.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.31 nM 9.51 Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP... -
Matrix metalloproteinase-9 Ki = 0.31 nM 9.51 Inhibition of human Matrix metalloprotease-9 -
Stromelysin-1 IC50 = 14.0 nM 7.85 Inhibition of human recombinant stromelysin (MMP-3, HFS) -
Stromelysin-1 Ki = 14.0 nM 7.85 Inhibitory potency against human stromelysin, MMP-3 7629797
Stromelysin-1 Ki = 14.0 nM 7.85 Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 -
Stromelysin-1 Ki = 14.0 nM 7.85 Inhibition of human fibroblast stromelysin, matrix metalloprotease-3 -
Stromelysin-1 Ki = 14.13 nM 7.85 Inhibition of MMP3 17275314
Interstitial collagenase IC50 = 26.0 nM 7.58 Inhibition of human recombinant fibroblast collagenase (MMP-1, HFC) -
Interstitial collagenase Ki = 26.0 nM 7.58 Inhibitory potency against human fibroblast collagenase, MMP-1 7629797
Interstitial collagenase Ki = 26.0 nM 7.58 Inhibition of human fibroblast collagenase, matrix metalloprotease-1 -
Interstitial collagenase Ki = 26.0 nM 7.58 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/S0960-894X(96)00602-6 Interstitial collagenase 1
- 10.1016/S0960-894X(96)00602-6 72 kDa type IV collagenase 1
- 10.1016/S0960-894X(96)00602-6 Stromelysin-1 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