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Compound Detail

CHEMBL516952

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O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516952
Phase Preclinical
Structure Type MOL
InChI Key PQDSLWSIZBTHRV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.00
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O6
MW 432.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Collagenase 3
CHEMBL280
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Collagenase 3 IC50 = 7700.0 nM 5.11 Inhibition of human recombinant MMP13 expressed in Escherichia coli 18358729

Literature References

PubMed DOI Target Context # Activities
18358729 10.1016/j.bmc.2008.03.004 Collagenase 3 1

Data from ChEMBL 36 via Core Engine