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Compound Detail

CHEMBL1242455

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CCCCCCCC/C=C\CCCCCCCCOc1cc(O)cc(O)c1C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242455
Phase Preclinical
Structure Type MOL
InChI Key JCAMUXOZOMDDOP-KHPPLWFESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
7.72
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H42O4
MW 418.62
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.87

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.51 4.51 31000.0 1
HL-60
CHEMBL383
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 20619940
HL-60 IC50 = 32000.0 nM 4.5 Cytotoxicity against human HL60 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
20619940 10.1016/j.ejmech.2010.06.025 HL-60 1

Data from ChEMBL 36 via Core Engine