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Compound Detail

CHEMBL72152

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Cc1ccccc1S(=O)(=O)NC(=O)N(Cc1ccccc1[N+](=O)[O-])C(C)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72152
Phase Preclinical
Structure Type MOL
InChI Key RRBIAAODSGBKRW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
1.70
ALogP
7
HBA
3
HBD
158.9
PSA (Ų)
0.34
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 C18H20N4O7S
MW 436.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase ColA
CHEMBL2802
 Ki 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase ColA Ki = 9.0 nM 8.05 Inhibitory activity against clostridium histolyticum collagenase 11405662

Literature References

PubMed DOI Target Context # Activities
11405662 10.1021/jm010087e Collagenase ColA 1

Data from ChEMBL 36 via Core Engine