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Compound Detail

CHEMBL4241477

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CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241477
Phase Preclinical
Structure Type MOL
InChI Key HVACNJHBAXOENX-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
7.67
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H40O2
MW 408.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.02

Activity Summary

EC50 2 meas. best 6.46
IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 6.5 6.5 320.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 6.46 6.46 350.0 1
Transient receptor potential cation channel subfamily V member 2
CHEMBL2863
 IC50 5.35 5.35 4500.0 1
Transient receptor potential cation channel subfamily V member 4
CHEMBL2775
 EC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 IC50 = 320.0 nM 6.5 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 30077611
Transient receptor potential cation channel subfamily A member 1 EC50 = 350.0 nM 6.46 Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in ... 30077611
Transient receptor potential cation channel subfamily V member 2 IC50 = 4500.0 nM 5.35 Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibitio... 30077611
Transient receptor potential cation channel subfamily V member 4 EC50 = 18000.0 nM 4.75 Agonist activity at rat TRPV4 expressed in HEK293 cells assessed as increase in ... 30077611

Literature References

PubMed DOI Target Context # Activities
30077611 10.1016/j.bmc.2018.07.044 Transient receptor potential cation channel, subfamily V, member 3 3
30077611 10.1016/j.bmc.2018.07.044 Transient receptor potential cation channel subfamily V member 2 3
30077611 10.1016/j.bmc.2018.07.044 Transient receptor potential cation channel subfamily V member 1 3
30077611 10.1016/j.bmc.2018.07.044 Transient receptor potential cation channel subfamily A member 1 3
30077611 10.1016/j.bmc.2018.07.044 Transient receptor potential cation channel subfamily V member 4 3
30077611 10.1016/j.bmc.2018.07.044 Transient receptor potential cation channel subfamily M member 8 1

Data from ChEMBL 36 via Core Engine