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Compound Detail

CHEMBL3963341

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COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(CN(C)C)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3963341
Phase Preclinical
Structure Type MOL
InChI Key NCQNHYSEAFOYHX-HZOWPXDZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.72
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.53
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 C23H25NO4
MW 379.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.34

Activity Summary

IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 17000.0 nM 4.77 In vitro MMP-8 Assay: The synthetic octapeptide substrate, containing the collag... -

Data from ChEMBL 36 via Core Engine