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Compound Detail

CHEMBL29170

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

Basic Information

ChEMBL ID CHEMBL29170
Phase Preclinical
Structure Type MOL
InChI Key BVIWTKYMZMLBTA-MDWZMJQESA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

299.2
MW (Da)
4.27
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.72
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 C16H11BrO
MW 299.17
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.48

Activity Summary

IC50 4 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.68 4.68 21000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.49 4.49 32400.0 1
L1210
CHEMBL386
 IC50 4.36 4.36 43300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 21000.0 nM 4.68 Inhibitory activity was tested against P388 cells 10212121
CCRF-CEM IC50 = 32400.0 nM 4.49 Inhibitory activity was tested against CEM cells 10212121
L1210 IC50 = 43300.0 nM 4.36 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
28384544 10.1016/j.ejmech.2017.03.049 RAW264.7 2
10212121 10.1021/jm9806695 Tumor Cell line 1

Data from ChEMBL 36 via Core Engine