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Compound Detail

CHEMBL1682913

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COc1ccc(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682913
Phase Preclinical
Structure Type MOL
InChI Key LQTUFQHDJGTMDW-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
3.65
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O4
MW 346.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.18

Activity Summary

IC50 2 meas. best 4.98
EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.64 6.64 230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.98 4.885 10400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 230.0 nM 6.64 Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of... 21316977
NON-PROTEIN TARGET IC50 = 10400.0 nM 4.98 Antiinflammatory activity against human neutrophil assessed as inhibition of N-f... 21316977
NON-PROTEIN TARGET IC50 = 16100.0 nM 4.79 Antiinflammatory activity against human neutrophil assessed as inhibition of N-f... 21316977

Literature References

PubMed DOI Target Context # Activities
21316977 10.1016/j.bmc.2011.01.034 NON-PROTEIN TARGET 5
21316977 10.1016/j.bmc.2011.01.034 RAW264.7 3
21316977 10.1016/j.bmc.2011.01.034 Radical scavenging activity 1
21316977 10.1016/j.bmc.2011.01.034 ADMET 1
21316977 10.1016/j.bmc.2011.01.034 KB 1
21316977 10.1016/j.bmc.2011.01.034 A549 1
21316977 10.1016/j.bmc.2011.01.034 DU-145 1

Data from ChEMBL 36 via Core Engine