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Compound Detail

CHEMBL1950597

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Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)CCCCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950597
Phase Preclinical
Structure Type MOL
InChI Key IMKOOPCSBVGNSE-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
6.27
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38O3
MW 410.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.99

Activity Summary

EC50 2 meas. best 6.3
IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 6.3 6.3 500.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 5.89 5.89 1300.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.84 4.84 14300.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.66 4.66 22100.0 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 = 500.0 nM 6.3 Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed a... 22257892
Transient receptor potential cation channel subfamily V member 1 IC50 = 1300.0 nM 5.89 Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assesse... 22257892
Transient receptor potential cation channel subfamily A member 1 IC50 = 14300.0 nM 4.84 Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed ... 22257892
Transient receptor potential cation channel subfamily A member 1 EC50 = 22100.0 nM 4.66 Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as ... 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

Data from ChEMBL 36 via Core Engine