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Compound Detail

CHEMBL404715

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

Basic Information

ChEMBL ID CHEMBL404715
Phase Preclinical
Structure Type MOL
InChI Key WBCJYTQOPPAPOU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
1.49
ALogP
7
HBA
3
HBD
146.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O7
MW 427.41
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-14
CHEMBL3869
 IC50 6.21 6.21 616.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-14 IC50 = 616.6 nM 6.21 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