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

CHEMBL29787

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\CCCc3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29787
Phase Preclinical
Structure Type MOL
InChI Key XZPQTNCICNGJBL-GHRIWEEISA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
4.60
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.54
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 C19H18O
MW 262.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.65

Activity Summary

IC50 4 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 15800.0 1
P388
CHEMBL389
 IC50 4.7 4.7 19900.0 1
MOLT-4
CHEMBL614177
 IC50 4.46 4.46 34600.0 1
L1210
CHEMBL386
 IC50 4.26 4.26 54400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 15800.0 nM 4.8 Inhibitory activity was tested against CEM cells 10212121
P388 IC50 = 19900.0 nM 4.7 Inhibitory activity was tested against P388 cells 10212121
MOLT-4 IC50 = 34600.0 nM 4.46 Inhibitory activity was tested against Molt4/C8 cells 10212121
L1210 IC50 = 54400.0 nM 4.26 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