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Compound Detail

CHEMBL5187653

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

Basic Information

ChEMBL ID CHEMBL5187653
Phase Preclinical
Structure Type MOL
InChI Key GKHRDWHFKKUYAX-RGBJRUIASA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
1.82
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N3O4
MW 389.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.11

Activity Summary

Ki 9 meas. best 8.52
IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.52 8.52 3.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 8.52 8.52 3.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.52 8.52 3.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 8.52 8.52 3.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 8.4 8.4 4.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.3 8.3 5.0 1
Macrophage metalloelastase
CHEMBL4393
 Ki 8.3 8.3 5.0 1
Collagenase 3
CHEMBL280
 Ki 8.15 8.15 7.0 1
Interstitial collagenase
CHEMBL332
 Ki 8.1 8.1 8.0 1
Interstitial collagenase
CHEMBL332
 IC50 8.0 8.0 10.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 8.0 8.0 10.0 1
Stromelysin-1
CHEMBL283
 IC50 7.52 7.52 30.0 1
Stromelysin-1
CHEMBL283
 Ki 7.52 7.52 30.0 1
Matrilysin
CHEMBL4073
 IC50 7.52 7.52 30.0 1
Matrilysin
CHEMBL4073
 Ki 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil collagenase IC50 = 3.0 nM 8.52 Inhibition of MMP-8 (unknown origin) 35969157
Matrix metalloproteinase-9 IC50 = 3.0 nM 8.52 Inhibition of MMP-9 (unknown origin) 35969157
Neutrophil collagenase Ki = 3.0 nM 8.52 Inhibition of MMP-8 (unknown origin) 35969157
Matrix metalloproteinase-9 Ki = 3.0 nM 8.52 Inhibition of MMP-9 (unknown origin) 35969157
72 kDa type IV collagenase Ki = 4.0 nM 8.4 Inhibition of MMP-2 (unknown origin) 35969157
72 kDa type IV collagenase IC50 = 5.0 nM 8.3 Inhibition of MMP-2 (unknown origin) 35969157
Macrophage metalloelastase Ki = 5.0 nM 8.3 Inhibition of MMP-12 (unknown origin) 35969157
Collagenase 3 Ki = 7.0 nM 8.15 Inhibition of MMP-13 (unknown origin) 35969157
Interstitial collagenase Ki = 8.0 nM 8.1 Inhibition of MMP-1 (unknown origin) 35969157
Interstitial collagenase IC50 = 10.0 nM 8.0 Inhibition of MMP-1 (unknown origin) 35969157
Matrix metalloproteinase-14 Ki = 10.0 nM 8.0 Inhibition of MMP-14 (unknown origin) 35969157
Stromelysin-1 IC50 = 30.0 nM 7.52 Inhibition of MMP-3 (unknown origin) 35969157
Matrilysin IC50 = 30.0 nM 7.52 Inhibition of MMP-7 (unknown origin) 35969157
Stromelysin-1 Ki = 30.0 nM 7.52 Inhibition of MMP-3 (unknown origin) 35969157
Matrilysin Ki = 60.0 nM 7.22 Inhibition of MMP-7 (unknown origin) 35969157

Literature References

PubMed DOI Target Context # Activities
35969157 10.1021/acs.jmedchem.1c01855 Interstitial collagenase 2
35969157 10.1021/acs.jmedchem.1c01855 72 kDa type IV collagenase 2
35969157 10.1021/acs.jmedchem.1c01855 Stromelysin-1 2
35969157 10.1021/acs.jmedchem.1c01855 Matrilysin 2
35969157 10.1021/acs.jmedchem.1c01855 Neutrophil collagenase 2
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-9 2
35969157 10.1021/acs.jmedchem.1c01855 Macrophage metalloelastase 1
35969157 10.1021/acs.jmedchem.1c01855 Collagenase 3 1
35969157 10.1021/acs.jmedchem.1c01855 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine