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Compound Detail

CHEMBL29573

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O=C1/C(=C/c2cccc(Cl)c2)CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29573
Phase Preclinical
Structure Type MOL
InChI Key CCYUZLMAXZQHRT-RVDMUPIBSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

282.8
MW (Da)
4.94
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.53
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 C18H15ClO
MW 282.77
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.83

Activity Summary

IC50 4 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.09 5.09 8200.0 1
CCRF-CEM
CHEMBL382
 IC50 5.03 5.03 9440.0 1
MOLT-4
CHEMBL614177
 IC50 4.62 4.62 23800.0 1
L1210
CHEMBL386
 IC50 4.28 4.28 52300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 8200.0 nM 5.09 Inhibitory activity was tested against P388 cells 10212121
CCRF-CEM IC50 = 9440.0 nM 5.03 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 23800.0 nM 4.62 Inhibitory activity was tested against Molt4/C8 cells 10212121
L1210 IC50 = 52300.0 nM 4.28 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