Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL282399

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282399
Phase Preclinical
Structure Type MOL
InChI Key XIKJYPDRSJEWLC-RVDMUPIBSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
4.20
ALogP
3
HBA
0
HBD
60.2
PSA (Ų)
0.36
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 C18H15NO3
MW 293.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.99

Activity Summary

IC50 4 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.11 5.11 7720.0 1
MOLT-4
CHEMBL614177
 IC50 5.05 5.05 8820.0 1
P388
CHEMBL389
 IC50 4.8 4.8 15800.0 1
L1210
CHEMBL386
 IC50 4.31 4.31 48800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 7720.0 nM 5.11 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 8820.0 nM 5.05 Inhibitory activity was tested against Molt4/C8 cells 10212121
P388 IC50 = 15800.0 nM 4.8 Inhibitory activity was tested against P388 cells 10212121
L1210 IC50 = 48800.0 nM 4.31 Inhibitory activity was tested against L1210 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