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

CHEMBL34206

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
O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34206
Phase Preclinical
Structure Type MOL
InChI Key SYAAEFMNVNGONW-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.84
ALogP
5
HBA
2
HBD
100.5
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO5S
MW 451.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.54

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 8.4 8.4 4.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 8.3 8.3 5.0 3
Neutrophil collagenase
CHEMBL4588
 IC50 7.82 7.82 15.0 2
Stromelysin-1
CHEMBL283
 IC50 7.0 7.0 100.0 2
Interstitial collagenase
CHEMBL332
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 4.0 nM 8.4 Inhibition of Matrix metalloprotease-2 11378378
72 kDa type IV collagenase IC50 = 4.0 nM 8.4 Inhibition of MMP-2 (unknown origin) 33656892
72 kDa type IV collagenase IC50 = 4.0 nM 8.4 Inhibition of MMP-2 (unknown origin) 32224379
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 Inhibition of Matrix metalloprotease-9 11378378
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 Inhibition of MMP-9 (unknown origin) 33656892
Matrix metalloproteinase-9 IC50 = 5.0 nM 8.3 Inhibition of MMP-9 (unknown origin) 32224379
Neutrophil collagenase IC50 = 15.0 nM 7.82 Inhibition of Matrix metalloprotease-8 11378378
Neutrophil collagenase IC50 = 15.0 nM 7.82 Inhibition of MMP-8 (unknown origin) 32224379
Stromelysin-1 IC50 = 100.0 nM 7.0 Inhibition of Matrix metalloprotease-3 11378378
Stromelysin-1 IC50 = 100.0 nM 7.0 Inhibition of MMP-3 (unknown origin) 32224379
Interstitial collagenase IC50 = 2000.0 nM 5.7 Inhibition of MMP-1 (unknown origin) 32224379

Literature References

PubMed DOI Target Context # Activities
11378378 10.1016/s0960-894x(01)00259-1 ADMET 5
11378378 10.1016/s0960-894x(01)00259-1 Interstitial collagenase 1
11378378 10.1016/s0960-894x(01)00259-1 72 kDa type IV collagenase 1
11378378 10.1016/s0960-894x(01)00259-1 Stromelysin-1 1
11378378 10.1016/s0960-894x(01)00259-1 Neutrophil collagenase 1
11378378 10.1016/s0960-894x(01)00259-1 Matrix metalloproteinase-9 1
11378378 10.1016/s0960-894x(01)00259-1 Rattus norvegicus 1
11378378 10.1016/s0960-894x(01)00259-1 Mus musculus 1
33656892 10.1021/acs.jmedchem.0c01640 72 kDa type IV collagenase 1
33656892 10.1021/acs.jmedchem.0c01640 Matrix metalloproteinase-9 1
32224379 10.1016/j.ejmech.2020.112260 Matrix metalloproteinase-9 1
32224379 10.1016/j.ejmech.2020.112260 72 kDa type IV collagenase 1
32224379 10.1016/j.ejmech.2020.112260 Interstitial collagenase 1
32224379 10.1016/j.ejmech.2020.112260 Stromelysin-1 1
32224379 10.1016/j.ejmech.2020.112260 Neutrophil collagenase 1
32224379 10.1016/j.ejmech.2020.112260 B16-F10 1

Data from ChEMBL 36 via Core Engine