Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL29251

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cccc(/C=C2\CCc3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29251
Phase Preclinical
Structure Type MOL
InChI Key BGJTZTAWZAQBGJ-FOWTUZBSSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
4.21
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 C18H16O
MW 248.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.55

Activity Summary

IC50 4 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.03 5.03 9410.0 1
P388
CHEMBL389
 IC50 4.79 4.79 16300.0 1
MOLT-4
CHEMBL614177
 IC50 4.45 4.45 35800.0 1
L1210
CHEMBL386
 IC50 4.13 4.13 73200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 9410.0 nM 5.03 Inhibitory activity was tested against CEM cells 10212121
P388 IC50 = 16300.0 nM 4.79 Inhibitory activity was tested against P388 cells 10212121
MOLT-4 IC50 = 35800.0 nM 4.45 Inhibitory activity was tested against Molt4/C8 cells 10212121
L1210 IC50 = 73200.0 nM 4.13 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

Data from ChEMBL 36 via Core Engine