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Compound Detail

CHEMBL432707

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(O)C(O)C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432707
Phase Preclinical
Structure Type MOL
InChI Key HEQRYQONNHFDHG-SNFLSGHGSA-N

Known Names

WP-159
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

544.5
MW (Da)
0.03
ALogP
12
HBA
6
HBD
200.3
PSA (Ų)
0.24
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28O12
MW 544.51
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.89

Activity Summary

IC50 3 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774
CHEMBL614123
 IC50 6.97 6.97 107.7 1
J774.2
CHEMBL614484
 IC50 5.94 5.9 1159.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774 IC50 = 107.7 nM 6.97 Inhibitory concentration required for cytotoxicity in J774.2 murine macrophage-l... -
J774.2 IC50 = 1159.9 nM 5.94 Inhibitory concentration required for cytotoxicity in hydroxyrubicin-resistant (... -
J774.2 IC50 = 1389.6 nM 5.86 Inhibitory concentration required for cytotoxicity in DOX-resistant (DOX/R) cell... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00300-I J774.2 6
- 10.1016/0960-894X(95)00300-I J774 3
- 10.1016/0960-894X(95)00300-I Unchecked 1

Data from ChEMBL 36 via Core Engine