Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5191016

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191016
Phase Preclinical
Structure Type MOL
InChI Key PTUCPHGSAFOJAU-TWRBBEJXSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

818.0
MW (Da)
4.36
ALogP
8
HBA
6
HBD
239.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35BrClN4O10P
MW 818.01
Aromatic Rings 4
Heavy Atoms 52
NP-Likeness -0.49

Activity Summary

Ki 10 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage metalloelastase
CHEMBL4393
 Ki 9.72 9.72 0.2 1
Stromelysin-1
CHEMBL283
 Ki 7.4 7.4 40.0 1
Collagenase 3
CHEMBL280
 Ki 7.31 7.31 49.0 1
Matrix metalloproteinase-14
CHEMBL3869
 Ki 6.85 6.85 140.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 6.72 6.72 192.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 6.57 6.57 271.0 1
Matrilysin
CHEMBL4073
 Ki 6.2 6.2 626.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 5.9 5.9 1265.0 1
Stromelysin-2
CHEMBL4270
 Ki 4.74 4.74 18400.0 1
Interstitial collagenase
CHEMBL332
 Ki 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage metalloelastase Ki = 0.19 nM 9.72 Inhibition of human MMP-12 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Stromelysin-1 Ki = 40.0 nM 7.4 Inhibition of human MMP-3 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Collagenase 3 Ki = 49.0 nM 7.31 Inhibition of human MMP-13 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Matrix metalloproteinase-14 Ki = 140.0 nM 6.85 Inhibition of human MMP-14 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
72 kDa type IV collagenase Ki = 192.0 nM 6.72 Inhibition of human MMP-2 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Neutrophil collagenase Ki = 271.0 nM 6.57 Inhibition of human MMP-8 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Matrilysin Ki = 626.0 nM 6.2 Inhibition of human MMP-7 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Matrix metalloproteinase-9 Ki = 1265.0 nM 5.9 Inhibition of human MMP-9 expressed in Escherichia coli BL21(DE3) using Mca-Pro-... 35969157
Stromelysin-2 Ki = 18400.0 nM 4.74 Inhibition of human MMP-10 expressed in Escherichia coli BL21(DE3) using Mca-Pro... 35969157
Interstitial collagenase Ki = 67000.0 nM 4.17 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