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Compound Detail

CHEMBL28667

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O=C1CCCCC/C1=C\c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28667
Phase Preclinical
Structure Type MOL
InChI Key GORKELIHMPWMOX-ZRDIBKRKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.2
MW (Da)
4.37
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15BrO
MW 279.18
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.38

Activity Summary

IC50 4 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.78 4.78 16800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.37 4.37 42800.0 1
MOLT-4
CHEMBL614177
 IC50 4.31 4.31 49400.0 1
L1210
CHEMBL386
 IC50 4.17 4.17 68400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 16800.0 nM 4.78 Inhibitory activity was tested against P388 cells 10212121
CCRF-CEM IC50 = 42800.0 nM 4.37 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 49400.0 nM 4.31 Inhibitory activity was tested against Molt4/C8 cells 10212121
L1210 IC50 = 68400.0 nM 4.17 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

Data from ChEMBL 36 via Core Engine