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Compound Detail

CHEMBL4080887

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O=C1C=CC[C@H](/C=C/C2CCCCC2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4080887
Phase Preclinical
Structure Type MOL
InChI Key LRLSZIADZABCOB-BZYZDCJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.99
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18O2
MW 206.28
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 2.46

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 4.54 4.54 29000.0 1
A549
CHEMBL392
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 29000.0 nM 4.54 Antiproliferative activity against human HBL100 cells after 48 hrs by CellTiter-... 28214230
A549 IC50 = 31000.0 nM 4.51 Antiproliferative activity against human A549 cells after 48 hrs by CellTiter-Gl... 28214230

Literature References

PubMed DOI Target Context # Activities
28214230 10.1016/j.bmc.2017.02.004 Unchecked 6
28214230 10.1016/j.bmc.2017.02.004 A549 1
28214230 10.1016/j.bmc.2017.02.004 MCF7 1
28214230 10.1016/j.bmc.2017.02.004 HBL-100 1
28214230 10.1016/j.bmc.2017.02.004 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine