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Compound Detail

CHEMBL3298242

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FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298242
Phase Preclinical
Structure Type MOL
InChI Key PJYBQLCOMOPZIT-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

262.2
MW (Da)
4.25
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9F3N2
MW 262.23
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.37

Activity Summary

IC50 6 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 7.08 6.71 84.0 3
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 6.6 6.6 252.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 6.4 6.4 400.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 5.05 5.05 9000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4127.5 ng.hr.mL-1 Rattus norvegicus
CL 14.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 4769.0 nM Rattus norvegicus
F 37.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

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 = 84.0 nM 7.08 Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 164.0 nM 6.79 Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 252.0 nM 6.6 Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 400.0 nM 6.4 Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibit... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 550.0 nM 6.26 Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily M member 8 IC50 = 9000.0 nM 5.05 Antagonist activity at human TRPM8 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 10
24884675 10.1021/jm401986p Rattus norvegicus 7
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