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

CHEMBL3971135

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
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3nc4ccccc4c(=O)[nH]3)c2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3971135
Phase Preclinical
Structure Type MOL
InChI Key CUKATAAPVFYVIL-QHCPKHFHSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

534.6
MW (Da)
2.91
ALogP
6
HBA
4
HBD
158.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N4O6S
MW 534.59
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.07

Activity Summary

IC50 10 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 9.77 9.77 0.2 1
Stromelysin-2
CHEMBL4270
 IC50 8.62 8.62 2.4 1
72 kDa type IV collagenase
CHEMBL333
 IC50 8.08 8.08 8.3 1
Neutrophil collagenase
CHEMBL4588
 IC50 8.05 8.05 8.9 1
Macrophage metalloelastase
CHEMBL4393
 IC50 7.8 7.8 16.0 1
Stromelysin-1
CHEMBL283
 IC50 7.52 7.52 30.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 7.44 7.44 36.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.85 6.85 140.0 1
Matrilysin
CHEMBL4073
 IC50 6.0 6.0 1000.0 1
Interstitial collagenase
CHEMBL332
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 0.17 nM 9.77 Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
Stromelysin-2 IC50 = 2.4 nM 8.62 Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
72 kDa type IV collagenase IC50 = 8.3 nM 8.08 Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Neutrophil collagenase IC50 = 8.9 nM 8.05 Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Macrophage metalloelastase IC50 = 16.0 nM 7.8 Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2... 27825552
Stromelysin-1 IC50 = 30.0 nM 7.52 Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Matrix metalloproteinase-9 IC50 = 36.0 nM 7.44 Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Matrix metalloproteinase-14 IC50 = 140.0 nM 6.85 Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as ... 27825552
Matrilysin IC50 = 1000.0 nM 6.0 Inhibition of recombinant human AMPA-activated MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552
Interstitial collagenase IC50 = 3400.0 nM 5.47 Inhibition of recombinant human AMPA-activated MMP1 using Cy3-PLGLK(Cy5Q)AR-NH2 ... 27825552

Literature References

PubMed DOI Target Context # Activities
27825552 10.1016/j.bmc.2016.09.009 Collagenase 3 1
27825552 10.1016/j.bmc.2016.09.009 Stromelysin-2 1
27825552 10.1016/j.bmc.2016.09.009 Neutrophil collagenase 1
27825552 10.1016/j.bmc.2016.09.009 72 kDa type IV collagenase 1
27825552 10.1016/j.bmc.2016.09.009 Macrophage metalloelastase 1
27825552 10.1016/j.bmc.2016.09.009 Stromelysin-1 1
27825552 10.1016/j.bmc.2016.09.009 Matrix metalloproteinase-9 1
27825552 10.1016/j.bmc.2016.09.009 Matrix metalloproteinase-14 1
27825552 10.1016/j.bmc.2016.09.009 Matrilysin 1
27825552 10.1016/j.bmc.2016.09.009 Interstitial collagenase 1
27825552 10.1016/j.bmc.2016.09.009 Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine