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Compound Detail

CHEMBL1241563

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CC(C)=CCC/C=C(\C)Cc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241563
Phase Preclinical
Structure Type MOL
InChI Key RGDNIQIPSVVLLB-LICLKQGHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
6.11
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26O4
MW 390.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.76

Activity Summary

IC50 3 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.72 4.72 19000.0 1
A549
CHEMBL392
 IC50 4.55 4.55 28000.0 1
HT-29
CHEMBL384
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 19000.0 nM 4.72 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 20619940
A549 IC50 = 28000.0 nM 4.55 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 20619940
HT-29 IC50 = 32000.0 nM 4.5 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