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Compound Detail

CHEMBL1242013

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CC(=O)c1c(O)c2c(c3c1OC(C)(C)CC3)OC(C)(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242013
Phase Preclinical
Structure Type MOL
InChI Key MNKDNRFSWDYIMU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.80
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24O4
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.44

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.51 4.51 31000.0 1
HeLa
CHEMBL399
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 20619940
HeLa IC50 = 32000.0 nM 4.5 Cytotoxicity against human HeLa 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