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Compound Detail

CHEMBL29351

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

Basic Information

ChEMBL ID CHEMBL29351
Phase Preclinical
Structure Type MOL
InChI Key BVMZKGRVXZKTJZ-GXDHUFHOSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.7
MW (Da)
4.55
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.69
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 C17H13ClO
MW 268.74
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.04 5.04 9190.0 1
P388
CHEMBL389
 IC50 4.78 4.78 16800.0 1
MOLT-4
CHEMBL614177
 IC50 4.38 4.38 41800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 9190.0 nM 5.04 Inhibitory activity was tested against CEM cells 10212121
P388 IC50 = 16800.0 nM 4.78 Inhibitory activity was tested against P388 cells 10212121
MOLT-4 IC50 = 41800.0 nM 4.38 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

Data from ChEMBL 36 via Core Engine