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Compound Detail

CHEMBL1240859

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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc1)=CC3=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1240859
Phase Preclinical
Structure Type MOL
InChI Key XWTPCQQZAKQYFL-FLFBIQQRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

671.7
MW (Da)
2.34
ALogP
13
HBA
5
HBD
198.2
PSA (Ų)
0.23
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 C36H33NO12
MW 671.66
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness 1.26

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.3 6.3 500.0 1
HEp-2
CHEMBL614735
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 500.0 nM 6.3 Cytotoxicity against human A375 cells 20615584
HEp-2 IC50 = 1800.0 nM 5.75 Cytotoxicity against human Hep2 cells 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