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Compound Detail

CHEMBL297274

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

Basic Information

ChEMBL ID CHEMBL297274
Phase Preclinical
Structure Type MOL
InChI Key YKJVPYSYVNFMQQ-GFYZUTCDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
2.93
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O8
MW 442.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.46

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 4.58 4.58 26000.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 42100.0 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 = 26000.0 nM 4.58 Drug concentration needed to produce a 50% reduction of bovine brain tubulin pol... 8389875
Unchecked IC50 = 42100.0 nM 4.38 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