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Compound Detail

CHEMBL470284

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CCCCC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O

Basic Information

ChEMBL ID CHEMBL470284
Phase Preclinical
Structure Type MOL
InChI Key YXRLNMCISJMVMK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
2.81
ALogP
4
HBA
1
HBD
93.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O4
MW 274.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.80

Activity Summary

Ki 1 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 9.06 9.06 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.87 nM 9.06 Displacement of [3H]flumazenil from GABAA receptor in rat cortical membrane 18541432

Literature References

PubMed DOI Target Context # Activities
18541432 10.1016/j.bmc.2008.05.049 Unchecked 1

Data from ChEMBL 36 via Core Engine