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Compound Detail

CHEMBL298087

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCO)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298087
Phase Preclinical
Structure Type MOL
InChI Key CNOQJWGKTBUUIW-YVMXKUCOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
2.54
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24O8
MW 428.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.45

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.3 7.3 50.0 1
Tubulin
CHEMBL2094134
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 IC50 4.86 4.86 13800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 50.0 nM 7.3 Cytotoxicity against P388 leukemia 8389875
Tubulin IC50 = 2000.0 nM 5.7 Drug concentration needed to produce a 50% reduction of bovine brain tubulin pol... 8389875
Unchecked IC50 = 13800.0 nM 4.86 Inhibition of DNA topoisomerase II from rat liver measured as 50% reduction in t... 8389875

Literature References

PubMed DOI Target Context # Activities
8389875 10.1021/jm00064a002 P388 1
8389875 10.1021/jm00064a002 Tubulin 1
8389875 10.1021/jm00064a002 Unchecked 1

Data from ChEMBL 36 via Core Engine