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Compound Detail

CHEMBL29493

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O=C1CCCCC/C1=C\c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29493
Phase Preclinical
Structure Type MOL
InChI Key FLOAXIIJLCRQGR-ZRDIBKRKSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
3.51
ALogP
3
HBA
0
HBD
60.2
PSA (Ų)
0.35
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 C14H15NO3
MW 245.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.6 4.6 25200.0 1
CCRF-CEM
CHEMBL382
 IC50 4.44 4.44 36300.0 1
MOLT-4
CHEMBL614177
 IC50 4.4 4.4 39600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 25200.0 nM 4.6 Inhibitory activity was tested against P388 cells 10212121
CCRF-CEM IC50 = 36300.0 nM 4.44 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 39600.0 nM 4.4 Inhibitory activity was tested against Molt4/C8 cells 10212121

Literature References

PubMed DOI Target Context # Activities
10212121 10.1021/jm9806695 P388 2
10212121 10.1021/jm9806695 L1210 2
10212121 10.1021/jm9806695 MOLT-4 2
10212121 10.1021/jm9806695 CCRF-CEM 2
10212121 10.1021/jm9806695 Tumor Cell line 1

Data from ChEMBL 36 via Core Engine