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Compound Detail

CHEMBL308567

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CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308567
Phase Preclinical
Structure Type MOL
InChI Key XFXSSAQBDZALBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

505.3
MW (Da)
2.28
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16IN3O6S
MW 505.29
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.57

Activity Summary

Ki 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase ColA
CHEMBL2802
 Ki 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase ColA Ki = 34.0 nM 7.47 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