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Compound Detail

CHEMBL29563

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O=C1/C(=C/c2cccc(Br)c2)CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29563
Phase Preclinical
Structure Type MOL
InChI Key RXQZJBJGVUPGNK-GXDHUFHOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

313.2
MW (Da)
4.66
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.70
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 C17H13BrO
MW 313.19
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.58

Activity Summary

IC50 4 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.06 5.06 8790.0 1
P388
CHEMBL389
 IC50 4.78 4.78 16600.0 1
MOLT-4
CHEMBL614177
 IC50 4.67 4.67 21200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 8790.0 nM 5.06 Inhibitory activity was tested against CEM cells 10212121
P388 IC50 = 16600.0 nM 4.78 Inhibitory activity was tested against P388 cells 10212121
MOLT-4 IC50 = 21200.0 nM 4.67 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