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Compound Detail

CHEMBL3299022

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FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1OCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3299022
Phase Preclinical
Structure Type MOL
InChI Key BZTMKWCWKFEAKS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
5.04
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.73
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 C18H15F3N2O
MW 332.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

IC50 5 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 7.58 7.58 26.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 6.98 6.98 104.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 6.72 6.72 190.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 5.36 5.36 4400.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 5.09 5.09 8100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 127.61 ng.hr.mL-1 Rattus norvegicus
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 98.0 nM Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus
Tmax 1.0 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 = 26.0 nM 7.58 Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 104.0 nM 6.98 Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 190.0 nM 6.72 Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibit... 24884675
Transient receptor potential cation channel subfamily M member 8 IC50 = 4400.0 nM 5.36 Antagonist activity at human TRPM8 expressed in CHOK1 cells assessed as inhibiti... 24884675
Transient receptor potential cation channel subfamily V member 1 IC50 = 8100.0 nM 5.09 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24884675

Literature References

PubMed DOI Target Context # Activities
24884675 10.1021/jm401986p Rattus norvegicus 7
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