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Compound Detail

CHEMBL488414

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COc1cc(CCc2ccc(O)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488414
Phase Preclinical
Structure Type MOL
InChI Key WOOTZIKTRHIJPN-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.19
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H18O3
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.31

Activity Summary

EC50 1 meas. best 4.26
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 EC50 4.26 4.26 54500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 4000.0 nM 5.4 Cytotoxicity against mouse L1210 cells after 24 hrs 3404149
Unchecked EC50 = 54500.0 nM 4.26 Allosteric modulation of rat GABAA alpha1beta2gamma2S receptor expressed in Xeno... 24462176

Literature References

PubMed DOI Target Context # Activities
24462176 10.1016/j.bmc.2014.01.008 Unchecked 5
3404149 10.1021/np50057a011 Unchecked 4
28525839 10.1016/j.ejmech.2017.05.025 SH-SY5Y 3
3404149 10.1021/np50057a011 L1210 2
3404149 10.1021/np50057a011 P388 1
20627379 10.1016/j.ejmech.2010.05.019 HT-29 1
20627379 10.1016/j.ejmech.2010.05.019 Caco-2 1
32711292 10.1016/j.ejmech.2020.112530 PC-12 1

Data from ChEMBL 36 via Core Engine