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Compound Detail

CHEMBL464893

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CC/C(C)=C/Oc1c(OC)cc(/C=C/CO)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464893
Phase Preclinical
Structure Type MOL
InChI Key CGQOMZFSZIOBFO-PHFMIZANSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
3.40
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H22O4
MW 278.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.67

Activity Summary

IC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 7800.0 nM 5.11 Cytotoxicity against human KB cells after 72 hrs 12088436

Literature References

PubMed DOI Target Context # Activities
12088436 10.1021/np0200257 KB 1

Data from ChEMBL 36 via Core Engine