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Compound Detail

CHEMBL561697

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CCCCCc1[nH]c2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561697
Phase Preclinical
Structure Type MOL
InChI Key ZNAQHBIYRHNQTD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.17
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29NO5
MW 411.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.42 7.42 38.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 38.0 nM 7.42 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