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Compound Detail

CHEMBL1950586

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

Basic Information

ChEMBL ID CHEMBL1950586
Phase Preclinical
Structure Type MOL
InChI Key FRMHHBSZEGRPOM-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
3.23
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H24O3
MW 264.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.44

Activity Summary

EC50 2 meas. best 5.92
IC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 5.92 5.92 1200.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.08 5.08 8400.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 4.98 4.98 10500.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.65 4.65 22600.0 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 = 1200.0 nM 5.92 Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed a... 22257892
Transient receptor potential cation channel subfamily A member 1 EC50 = 8400.0 nM 5.08 Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as ... 22257892
Transient receptor potential cation channel subfamily V member 1 IC50 = 10500.0 nM 4.98 Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assesse... 22257892
Transient receptor potential cation channel subfamily A member 1 IC50 = 22600.0 nM 4.65 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
29135250 10.1021/acs.jmedchem.7b01426 Unchecked 1
29135250 10.1021/acs.jmedchem.7b01426 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine