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Compound Detail

CHEMBL10193

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COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10193
Phase Preclinical
Structure Type MOL
InChI Key QIKCPSHYSFYKBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
0.32
ALogP
6
HBA
3
HBD
134.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O7S
MW 425.46
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 5.56 5.56 2770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 2770.0 nM 5.56 Inhibitory activity against matrix metalloprotease-2 (MMP-2) in quenched fluores... 11297453

Literature References

PubMed DOI Target Context # Activities
11297453 10.1021/jm000477l Interstitial collagenase 1
11297453 10.1021/jm000477l 72 kDa type IV collagenase 1
11297453 10.1021/jm000477l Stromelysin-1 1
11297453 10.1021/jm000477l Collagenase 3 1

Data from ChEMBL 36 via Core Engine