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Compound Detail

CHEMBL4070592

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O=C1C=CC[C@@H]([C@H]2C[C@@H]2c2ccccc2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070592
Phase Preclinical
Structure Type MOL
InChI Key ROWVDUYSPYFOQF-AGIUHOORSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
2.66
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
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 C14H14O2
MW 214.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.80

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.82 4.82 15200.0 1
HBL-100
CHEMBL614811
 IC50 4.46 4.46 34900.0 1
MCF7
CHEMBL387
 IC50 4.17 4.17 68300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 15200.0 nM 4.82 Antiproliferative activity against human A549 cells after 48 hrs by CellTiter-Gl... 28214230
HBL-100 IC50 = 34900.0 nM 4.46 Antiproliferative activity against human HBL100 cells after 48 hrs by CellTiter-... 28214230
MCF7 IC50 = 68300.0 nM 4.17 Antiproliferative activity against human MCF7 cells after 48 hrs by CellTiter-Gl... 28214230

Literature References

PubMed DOI Target Context # Activities
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