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Compound Detail

CHEMBL1240941

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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1240941
Phase Preclinical
Structure Type MOL
InChI Key ONXPMBJBGRTHSN-YXVBXJSNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
8.48
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H42O6
MW 558.72
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 2.30

Activity Summary

IC50 3 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
HeLa
CHEMBL399
 IC50 4.57 4.57 27000.0 1
HT-29
CHEMBL384
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 26000.0 nM 4.58 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 20619940
HeLa IC50 = 27000.0 nM 4.57 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 20619940
HT-29 IC50 = 30000.0 nM 4.52 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 20619940

Literature References

PubMed DOI Target Context # Activities
20619940 10.1016/j.ejmech.2010.06.025 HeLa 1
20619940 10.1016/j.ejmech.2010.06.025 A549 1
20619940 10.1016/j.ejmech.2010.06.025 HT-29 1

Data from ChEMBL 36 via Core Engine