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Compound Detail

CHEMBL253904

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

Basic Information

ChEMBL ID CHEMBL253904
Phase Preclinical
Structure Type MOL
InChI Key MODHAVAUWHEELR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
-0.11
ALogP
9
HBA
3
HBD
154.6
PSA (Ų)
0.35
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 C20H30N4O8S
MW 486.55
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 7.8 7.8 15.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 15.85 nM 7.8 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