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Compound Detail

CHEMBL72952

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

Basic Information

ChEMBL ID CHEMBL72952
Phase Preclinical
Structure Type MOL
InChI Key TVVXNKNDFJCLHF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
1.82
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O6S
MW 393.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

Ki 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase ColA
CHEMBL2802
 Ki 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase ColA Ki = 55.0 nM 7.26 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