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Compound Detail

CHEMBL3299024

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FC(F)(F)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3299024
Phase Preclinical
Structure Type MOL
InChI Key XOQQYLAKAJMBHH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.2
MW (Da)
5.15
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H8F6N2O
MW 346.23
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.22

Activity Summary

IC50 5 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 7.44 7.44 36.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 6.59 6.59 254.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 6.2 6.2 627.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 5.19 5.19 6400.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 4.94 4.94 11500.0 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 = 36.0 nM 7.44 Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 254.0 nM 6.59 Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 627.0 nM 6.2 Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibit... 24884675
Transient receptor potential cation channel subfamily M member 8 IC50 = 6400.0 nM 5.19 Antagonist activity at human TRPM8 expressed in CHOK1 cells assessed as inhibiti... 24884675
Transient receptor potential cation channel subfamily V member 1 IC50 = 11500.0 nM 4.94 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24884675

Literature References

PubMed DOI Target Context # Activities
24884675 10.1021/jm401986p Transient receptor potential cation channel subfamily A member 1 6
24884675 10.1021/jm401986p Unchecked 3
24884675 10.1021/jm401986p Transient receptor potential cation channel subfamily V member 1 2
24884675 10.1021/jm401986p Transient receptor potential cation channel subfamily V member 3 2
24884675 10.1021/jm401986p Transient receptor potential cation channel subfamily M member 8 2

Data from ChEMBL 36 via Core Engine