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Compound Detail

CHEMBL4238978

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CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4238978
Phase Preclinical
Structure Type MOL
InChI Key JSSYKJQHXLSUCV-SFHLNBCPSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
6.06
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31IO2
MW 442.38
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.86

Activity Summary

IC50 3 meas. best 5.64
EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.7 5.7 2000.0 1
Transient receptor potential cation channel subfamily V member 2
CHEMBL2863
 IC50 5.64 5.64 2300.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.32 5.32 4800.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.14 5.14 7200.0 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 EC50 = 2000.0 nM 5.7 Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as increase in ... 30077611
Transient receptor potential cation channel subfamily V member 2 IC50 = 2300.0 nM 5.64 Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibitio... 30077611
Transient receptor potential cation channel subfamily A member 1 IC50 = 4800.0 nM 5.32 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 30077611
Transient receptor potential cation channel subfamily M member 8 IC50 = 7200.0 nM 5.14 Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibitio... 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