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Compound Detail

CHEMBL5190158

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NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190158
Phase Preclinical
Structure Type MOL
InChI Key KGICPKKIUBLFER-VQTJNVASSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
1.47
ALogP
5
HBA
5
HBD
175.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O7
MW 483.52
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.08

Activity Summary

Ki 9 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 Ki 7.73 7.73 18.6 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.65 6.65 226.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 6.35 6.35 445.0 1
Collagenase 3
CHEMBL280
 Ki 6.16 6.16 689.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 5.96 5.96 1090.0 1
Stromelysin-2
CHEMBL4270
 Ki 5.96 5.96 1110.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 5.23 5.23 5900.0 1
Stromelysin-1
CHEMBL283
 Ki 5.17 5.17 6700.0 1
Matrilysin
CHEMBL4073
 Ki 4.61 4.61 24700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase Ki = 18.6 nM 7.73 Inhibition of human MMP-12 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Neutrophil collagenase Ki = 226.0 nM 6.65 Inhibition of human MMP-8 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
72 kDa type IV collagenase Ki = 445.0 nM 6.35 Inhibition of human MMP-2 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Collagenase 3 Ki = 689.0 nM 6.16 Inhibition of human MMP-13 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Matrix metalloproteinase-9 Ki = 1090.0 nM 5.96 Inhibition of human MMP-9 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Stromelysin-2 Ki = 1110.0 nM 5.96 Inhibition of human MMP-10 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Matrix metalloproteinase-14 Ki = 5900.0 nM 5.23 Inhibition of human MMP-14 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Stromelysin-1 Ki = 6700.0 nM 5.17 Inhibition of human MMP-3 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Matrilysin Ki = 24700.0 nM 4.61 Inhibition of human MMP-7 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157

Literature References

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