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Compound Detail

CHEMBL252266

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COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252266
Phase Preclinical
Structure Type MOL
InChI Key IVDMXEGLZLKBRS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
-1.25
ALogP
7
HBA
3
HBD
142.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N4O6S
MW 386.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 7.34 7.34 45.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 45.71 nM 7.34 Inhibition of MMP13 17275314

Literature References

PubMed DOI Target Context # Activities
17275314 10.1016/j.bmc.2007.01.011 Collagenase 3 1

Data from ChEMBL 36 via Core Engine