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Compound Detail

CHEMBL20154

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CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20154
Phase Preclinical
Structure Type MOL
InChI Key LPZWIAVKYXCHGC-NVXWUHKLSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
1.80
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31N3O4
MW 377.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.42

Activity Summary

IC50 9 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 9.47 9.4533 0.3 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.89 8.89 1.3 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 8.72 8.72 1.9 1
Interstitial collagenase
CHEMBL332
 IC50 7.68 7.68 21.0 1
Stromelysin-1
CHEMBL283
 IC50 7.32 7.32 47.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 0.34 nM 9.47 Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using ... 11229773
72 kDa type IV collagenase IC50 = 0.3388 nM 9.47 Inhibition of MMP2 17275314
72 kDa type IV collagenase IC50 = 0.38 nM 9.42 Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 ... 11229774
Matrix metalloproteinase-9 IC50 = 1.3 nM 8.89 Activity against Matrix metalloprotease-9 (MMP-9). 9548812
Matrix metalloproteinase-14 IC50 = 1.9 nM 8.72 Activity against deletion mutant of MT1-MMP lacking the transmembrane domain (de... 9548812
Interstitial collagenase IC50 = 21.0 nM 7.68 Activity against Matrix metalloprotease-1 (MMP-1). 9548812
Stromelysin-1 IC50 = 48.0 nM 7.32 Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 ... 11229774
Stromelysin-1 IC50 = 48.0 nM 7.32 Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using ... 11229773
Stromelysin-1 IC50 = 47.86 nM 7.32 Inhibition of MMP3 17275314

Literature References

PubMed DOI Target Context # Activities
11229774 10.1016/s0960-894x(00)00720-4 Stromelysin-1 1
11229774 10.1016/s0960-894x(00)00720-4 72 kDa type IV collagenase 1
9548812 10.1021/jm970404a Matrix metalloproteinase-14 1
9548812 10.1021/jm970404a Interstitial collagenase 1
9548812 10.1021/jm970404a Matrix metalloproteinase-9 1
11229773 10.1016/s0960-894x(00)00719-8 Stromelysin-1 1
11229773 10.1016/s0960-894x(00)00719-8 72 kDa type IV collagenase 1
11229773 10.1016/s0960-894x(00)00719-8 Matrix metalloproteinase (2 and 3) 1
17275314 10.1016/j.bmc.2007.01.011 72 kDa type IV collagenase 1
17275314 10.1016/j.bmc.2007.01.011 Stromelysin-1 1

Data from ChEMBL 36 via Core Engine