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Compound Detail

CHEMBL1240937

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

Basic Information

ChEMBL ID CHEMBL1240937
Phase Preclinical
Structure Type MOL
InChI Key LWJNLOITBZFUBC-LNHZTMRESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

663.0
MW (Da)
12.71
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H58O4
MW 662.96
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness 1.44

Activity Summary

IC50 3 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.54 4.54 29000.0 1
HeLa
CHEMBL399
 IC50 4.52 4.52 30000.0 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
A549 IC50 = 29000.0 nM 4.54 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 20619940
HeLa IC50 = 30000.0 nM 4.52 Cytotoxicity against human HeLa 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