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Compound Detail

CHEMBL1928928

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O=C(/C=C/c1ccco1)c1cc(C(=O)/C=C/c2ccco2)c(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1928928
Phase Preclinical
Structure Type MOL
InChI Key MCLWASDUFLZLDF-KQQUZDAGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
4.08
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.51
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 C20H14O6
MW 350.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 49610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 4000.0 nM 5.4 Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 ... 22115618
Unchecked IC50 = 49610.0 nM 4.3 Inhibition of NOX-dependent ROS production in mouse BV2 cells by chemiluminescen... 22115618

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0137-4 Rhizopus arrhizus 2
- 10.1007/s00044-012-0137-4 Aspergillus niger 2
- 10.1007/s00044-012-0137-4 Candida albicans 2
- 10.1007/s00044-012-0137-4 Pseudomonas aeruginosa 2
- 10.1007/s00044-012-0137-4 Escherichia coli 2
- 10.1007/s00044-012-0137-4 Staphylococcus aureus 2
22115618 10.1016/j.ejmech.2011.10.026 A549 1
22115618 10.1016/j.ejmech.2011.10.026 DU-145 1
22115618 10.1016/j.ejmech.2011.10.026 KB 1
22115618 10.1016/j.ejmech.2011.10.026 NON-PROTEIN TARGET 1
22115618 10.1016/j.ejmech.2011.10.026 Nitric oxide synthase, inducible 1
22115618 10.1016/j.ejmech.2011.10.026 Unchecked 1
22115618 10.1016/j.ejmech.2011.10.026 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine