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Compound Detail

CHEMBL105340

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COc1ccc(/C=C2\CCCc3ccccc3C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105340
Phase Preclinical
Structure Type MOL
InChI Key LCEIGYRACDJTKS-FOWTUZBSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
4.31
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O3
MW 308.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.09 5.09 8190.0 1
CCRF-CEM
CHEMBL382
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 8190.0 nM 5.09 Inhibitory activity against Murine P388 cells 12086496
CCRF-CEM IC50 = 28000.0 nM 4.55 Inhibitory concentration against CEM T-lymphocytes 12086496

Literature References

PubMed DOI Target Context # Activities
12086496 10.1021/jm010559p P388 1
12086496 10.1021/jm010559p L1210 1
12086496 10.1021/jm010559p NON-PROTEIN TARGET 1
12086496 10.1021/jm010559p CCRF-CEM 1
12086496 10.1021/jm010559p No relevant target 1

Data from ChEMBL 36 via Core Engine