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Compound Detail

CHEMBL285152

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COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285152
Phase Preclinical
Structure Type MOL
InChI Key ZSNYQENLWQYSRK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.92
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.76
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 C18H22O6
MW 334.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.72

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.7 5.7 2000.0 1
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
L1210 IC50 = 2000.0 nM 5.7 Cytotoxicity against mouse L1210 cells after 24 hrs 3404149
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of microtubule assembly after 15 mins 3404149

Literature References

PubMed DOI Target Context # Activities
3404149 10.1021/np50057a011 Unchecked 3
3598594 10.1021/np50049a016 Unchecked 2
3404149 10.1021/np50057a011 L1210 2
10212132 10.1021/jm9807149 Neisseria gonorrhoeae 1
10924176 10.1021/np0000623 P388 1
10924176 10.1021/np0000623 Neisseria gonorrhoeae 1

Data from ChEMBL 36 via Core Engine