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Compound Detail

CHEMBL1240862

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

Basic Information

ChEMBL ID CHEMBL1240862
Phase Preclinical
Structure Type MOL
InChI Key ASKGLRCWOWZFIE-CYKWGGCBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

839.8
MW (Da)
4.62
ALogP
17
HBA
1
HBD
222.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H41NO16
MW 839.80
Aromatic Rings 3
Heavy Atoms 61
NP-Likeness 1.09

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 6.7 6.7 200.0 1
HEp-2
CHEMBL614735
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 200.0 nM 6.7 Cytotoxicity against human A375 cells 20615584
HEp-2 IC50 = 900.0 nM 6.05 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