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Compound Detail

CHEMBL1682914

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O=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccc([N+](=O)[O-])cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682914
Phase Preclinical
Structure Type MOL
InChI Key XKJDBPNYZSFCIT-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
3.55
ALogP
5
HBA
2
HBD
126.2
PSA (Ų)
0.33
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 C19H11N3O5
MW 361.31
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.19

Activity Summary

IC50 2 meas. best 5.21
EC50 1 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.53 5.53 2940.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.21 5.195 6210.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2940.0 nM 5.53 Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of... 21316977
NON-PROTEIN TARGET IC50 = 6210.0 nM 5.21 Antiinflammatory activity against human neutrophil assessed as inhibition of N-f... 21316977
NON-PROTEIN TARGET IC50 = 6650.0 nM 5.18 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