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Compound Detail

CHEMBL523968

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CCCCCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523968
Phase Preclinical
Structure Type MOL
InChI Key JIGCVYPLJSACEB-DMZKTXOQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
4.76
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClO6
MW 422.91
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.50

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t... 19402668

Literature References

PubMed DOI Target Context # Activities
19402668 10.1021/jm801517j Unchecked 1

Data from ChEMBL 36 via Core Engine