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Compound Detail

CHEMBL554942

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

Basic Information

ChEMBL ID CHEMBL554942
Phase Preclinical
Structure Type MOL
InChI Key RFRQRJDPSCRPCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.78
ALogP
7
HBA
0
HBD
62.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O5
MW 426.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.45

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.48 6.48 331.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 331.6 nM 6.48 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