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Compound Detail

CHEMBL187958

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CCOC(=O)c1c2c(n(C)c1N)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187958
Phase Preclinical
Structure Type MOL
InChI Key VAEOYKXLQSXTRL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
1.56
ALogP
6
HBA
1
HBD
91.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O4
MW 298.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.11

Activity Summary

IC50 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Col2
CHEMBL614462
 IC50 6.47 6.47 340.0 1
A549
CHEMBL392
 IC50 6.2 6.2 630.0 1
SNU-638
CHEMBL614935
 IC50 5.78 5.78 1680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Col2 IC50 = 340.0 nM 6.47 inhibitory activity against growth of cultured Col2 cell line 15380222
A549 IC50 = 630.0 nM 6.2 Inhibitory activity against growth of cultured A-549 cell line 15380222
SNU-638 IC50 = 1680.0 nM 5.78 inhibitory activity against growth of cultured SNU-638 cell line 15380222

Literature References

PubMed DOI Target Context # Activities
15380222 10.1016/j.bmcl.2004.07.062 A549 1
15380222 10.1016/j.bmcl.2004.07.062 Col2 1
15380222 10.1016/j.bmcl.2004.07.062 SNU-638 1

Data from ChEMBL 36 via Core Engine