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Compound Detail

CHEMBL558278

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(C)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558278
Phase Preclinical
Structure Type MOL
InChI Key IKBNHKSTJZOBOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.44
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO5
MW 355.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 34.0 nM 7.47 Growth inhibition of human KB cells by methylene blue assay 19507860

Literature References

PubMed DOI Target Context # Activities
19507860 10.1021/jm801649y KB 1

Data from ChEMBL 36 via Core Engine