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Compound Detail

CHEMBL252269

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CCOCCC1(Oc2ccc(Oc3ccc(C)cc3)cc2)C(=O)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252269
Phase Preclinical
Structure Type MOL
InChI Key KHJPMGOSPGHZJP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.70
ALogP
6
HBA
2
HBD
103.0
PSA (Ų)
0.52
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 C21H22N2O6
MW 398.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-14
CHEMBL3869
 IC50 7.64 7.64 22.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-14 IC50 = 22.91 nM 7.64 Inhibition of MMP14 17275314

Literature References

PubMed DOI Target Context # Activities
17275314 10.1016/j.bmc.2007.01.011 Matrix metalloproteinase-14 1

Data from ChEMBL 36 via Core Engine