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

CHEMBL3358157

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
Cn1nccc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358157
Phase Preclinical
Structure Type MOL
InChI Key SZDCEHDWAAZEPH-KRWDZBQOSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.8
MW (Da)
1.28
ALogP
6
HBA
3
HBD
118.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN5O4
MW 387.78
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A disintegrin and metalloproteinase with thrombospondin motifs 5
CHEMBL2285
 IC50 7.72 7.0 19.0 2
A disintegrin and metalloproteinase with thrombospondin motifs 4
CHEMBL2318
 IC50 7.66 7.66 22.0 1
Collagenase 3
CHEMBL280
 IC50 5.33 5.33 4700.0 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.15 5.15 7100.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 5.07 5.07 8600.0 1
Stromelysin-1
CHEMBL283
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 19.0 nM 7.72 Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p... 25415648
A disintegrin and metalloproteinase with thrombospondin motifs 4 IC50 = 22.0 nM 7.66 Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p... 25415648
A disintegrin and metalloproteinase with thrombospondin motifs 5 IC50 = 530.0 nM 6.28 Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG p... 25415648
Collagenase 3 IC50 = 4700.0 nM 5.33 Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate... 25415648
72 kDa type IV collagenase IC50 = 7100.0 nM 5.15 Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate ... 25415648
Matrix metalloproteinase-14 IC50 = 8600.0 nM 5.07 Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate... 25415648
Stromelysin-1 IC50 = 64000.0 nM 4.19 Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate ... 25415648

Literature References

PubMed DOI Target Context # Activities
25415648 10.1021/jm501522n A disintegrin and metalloproteinase with thrombospondin motifs 5 2
25415648 10.1021/jm501522n Plasma 2
25415648 10.1021/jm501522n A disintegrin and metalloproteinase with thrombospondin motifs 4 1
25415648 10.1021/jm501522n 72 kDa type IV collagenase 1
25415648 10.1021/jm501522n Stromelysin-1 1
25415648 10.1021/jm501522n Collagenase 3 1
25415648 10.1021/jm501522n Matrix metalloproteinase-14 1
25415648 10.1021/jm501522n Disintegrin and metalloproteinase domain-containing protein 17 1

Data from ChEMBL 36 via Core Engine