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Compound Detail

CHEMBL2087063

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Cc1ccc(C(C)C)c(NC(=O)Cc2cccc(I)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087063
Phase Preclinical
Structure Type MOL
InChI Key NKWTYBZULRBRMJ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
4.90
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20INO
MW 393.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.60

Activity Summary

IC50 4 meas. best 4.94
EC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.94 4.895 11600.0 2
Unchecked
CHEMBL612545
 EC50 4.8 4.8 15900.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.69 4.69 20500.0 1
Unchecked
CHEMBL612545
 IC50 4.69 4.69 20400.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.37 4.37 43200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily M member 8 IC50 = 11600.0 nM 4.94 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 14100.0 nM 4.85 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM... 22503249
Unchecked EC50 = 15900.0 nM 4.8 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 20500.0 nM 4.69 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 20400.0 nM 4.69 Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 43200.0 nM 4.37 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249

Literature References

PubMed DOI Target Context # Activities
22503249 10.1016/j.bmcl.2012.03.055 Transient receptor potential cation channel subfamily M member 8 4
22503249 10.1016/j.bmcl.2012.03.055 Unchecked 3
22503249 10.1016/j.bmcl.2012.03.055 Transient receptor potential cation channel subfamily A member 1 3

Data from ChEMBL 36 via Core Engine