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Compound Detail

CHEMBL1242181

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CC(=O)c1c(O)cc2c(c1O)CCC(C)(CC/C=C(\C)CCC=C(C)C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242181
Phase Preclinical
Structure Type MOL
InChI Key QWVMONRXGJYWDK-MHWRWJLKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
5.86
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.46
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 C23H32O4
MW 372.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.47

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.52 4.52 30000.0 1
HL-60
CHEMBL383
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 30000.0 nM 4.52 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 20619940
HL-60 IC50 = 31000.0 nM 4.51 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