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Compound Detail

CHEMBL3670693

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NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3670693
Phase Preclinical
Structure Type MOL
InChI Key KOVQMCGGWATESY-FCHUYYIVSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

585.0
MW (Da)
2.78
ALogP
7
HBA
5
HBD
201.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29ClN4O8
MW 585.01
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.70

Activity Summary

Ki 14 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 Ki 8.08 7.24 8.3 2
Collagenase 3
CHEMBL280
 Ki 7.4 7.015 40.0 2
Stromelysin-2
CHEMBL4270
 Ki 7.32 6.815 48.0 2
Stromelysin-1
CHEMBL283
 Ki 7.21 7.21 62.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 7.12 6.755 76.0 2
Neutrophil collagenase
CHEMBL4588
 Ki 6.74 6.74 181.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 6.25 6.25 565.0 1
Matrilysin
CHEMBL4073
 Ki 5.92 5.92 1200.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 5.69 5.69 2060.0 1
Interstitial collagenase
CHEMBL332
 Ki 4.75 4.75 17900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase Ki = 8.3 nM 8.08 Inhibition of human MMP-12 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Collagenase 3 Ki = 40.0 nM 7.4 Inhibition of human MMP-13 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Stromelysin-2 Ki = 48.0 nM 7.32 Inhibition of human MMP-10 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Stromelysin-1 Ki = 62.0 nM 7.21 Inhibition of human MMP-3 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
72 kDa type IV collagenase Ki = 76.0 nM 7.12 Inhibition of human MMP-2 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Neutrophil collagenase Ki = 181.0 nM 6.74 Inhibition of human MMP-8 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Collagenase 3 Ki = 235.0 nM 6.63 Inhibition Assay: The inhibition tests and the evaluation of the inhibition cons... -
Macrophage metalloelastase Ki = 401.0 nM 6.4 Inhibition Assay: The inhibition tests and the evaluation of the inhibition cons... -
72 kDa type IV collagenase Ki = 403.0 nM 6.39 Inhibition Assay: The inhibition tests and the evaluation of the inhibition cons... -
Stromelysin-2 Ki = 489.0 nM 6.31 Inhibition Assay: The inhibition tests and the evaluation of the inhibition cons... -
Matrix metalloproteinase-9 Ki = 565.0 nM 6.25 Inhibition of human MMP-9 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Matrilysin Ki = 1200.0 nM 5.92 Inhibition of human MMP-7 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Matrix metalloproteinase-14 Ki = 2060.0 nM 5.69 Inhibition of human MMP-14 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Interstitial collagenase Ki = 17900.0 nM 4.75 Inhibition of human MMP-1 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