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Compound Detail

CHEMBL413538

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O=C1/C(=C/c2cccc(Cl)c2)Cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413538
Phase Preclinical
Structure Type MOL
InChI Key KLAHLAAXUZQNTH-MDWZMJQESA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

254.7
MW (Da)
4.16
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 C16H11ClO
MW 254.72
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.65

Activity Summary

IC50 4 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.58 4.58 26300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.5 4.5 31800.0 1
L1210
CHEMBL386
 IC50 4.38 4.38 41200.0 1
MOLT-4
CHEMBL614177
 IC50 4.29 4.29 50900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 26300.0 nM 4.58 Inhibitory activity was tested against P388 cells 10212121
CCRF-CEM IC50 = 31800.0 nM 4.5 Inhibitory activity was tested against CEM cells 10212121
L1210 IC50 = 41200.0 nM 4.38 Inhibitory activity was tested against L1210 cells 10212121
MOLT-4 IC50 = 50900.0 nM 4.29 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
28646757 10.1016/j.ejmech.2017.06.018 HT-29 1

Data from ChEMBL 36 via Core Engine