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Compound Detail

CHEMBL1097449

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O=C(CCc1ccc(O)cc1)CC(O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097449
Phase Preclinical
Structure Type MOL
InChI Key VCYPQOKOSXRSOW-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.89
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O3
MW 284.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.96

Activity Summary

EC50 2 meas. best 6.0
IC50 2 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 6.0 6.0 1000.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.97 4.97 10700.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 4.47 4.47 33500.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.46 4.46 35100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 EC50 = 1000.0 nM 6.0 Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed a... 22257892
Transient receptor potential cation channel subfamily A member 1 EC50 = 10700.0 nM 4.97 Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as ... 22257892
Transient receptor potential cation channel subfamily V member 1 IC50 = 33500.0 nM 4.47 Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assesse... 22257892
Transient receptor potential cation channel subfamily A member 1 IC50 = 35100.0 nM 4.46 Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed ... 22257892

Literature References

PubMed DOI Target Context # Activities
22257892 10.1016/j.bmcl.2011.12.113 Transient receptor potential cation channel subfamily A member 1 3
22257892 10.1016/j.bmcl.2011.12.113 Transient receptor potential cation channel subfamily V member 1 3
20430632 10.1016/j.bmc.2010.04.007 Estrogen receptor 2
20430632 10.1016/j.bmc.2010.04.007 Estrogen receptor beta 2
20430632 10.1016/j.bmc.2010.04.007 Unchecked 1

Data from ChEMBL 36 via Core Engine