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Compound Detail

CHEMBL1241929

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CC(C)=CCC/C(C)=C/COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241929
Phase Preclinical
Structure Type MOL
InChI Key PMIPLRXQIAGJRY-LFIBNONCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.65
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 1.80

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.64 4.64 23000.0 1
HT-29
CHEMBL384
 IC50 4.6 4.6 25000.0 1
A549
CHEMBL392
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 23000.0 nM 4.64 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 20619940
HT-29 IC50 = 25000.0 nM 4.6 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 20619940
A549 IC50 = 27000.0 nM 4.57 Cytotoxicity against human A549 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