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Compound Detail

CHEMBL1240858

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CC(=O)OC[C@H]1OC(Oc2cc(C)cc3c2C(=O)C=C(c2c(C)cc4c(c2O)C(=O)C=CC4=O)C3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1240858
Phase Preclinical
Structure Type MOL
InChI Key IBNWQVUJAUEYNB-BTFJPPLBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

704.6
MW (Da)
2.87
ALogP
15
HBA
1
HBD
212.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H32O15
MW 704.64
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness 1.57

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.0 6.0 1000.0 1
HEp-2
CHEMBL614735
 IC50 5.38 5.38 4200.0 1
PBMC
CHEMBL613107
 IC50 4.14 4.14 72700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 1000.0 nM 6.0 Cytotoxicity against human A375 cells 20615584
HEp-2 IC50 = 4200.0 nM 5.38 Cytotoxicity against human Hep2 cells 20615584
PBMC IC50 = 72700.0 nM 4.14 Cytotoxicity against human PBMC 20615584

Literature References

PubMed DOI Target Context # Activities
20615584 10.1016/j.ejmech.2010.06.021 A-375 1
20615584 10.1016/j.ejmech.2010.06.021 HEp-2 1
20615584 10.1016/j.ejmech.2010.06.021 PBMC 1

Data from ChEMBL 36 via Core Engine