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Compound Detail

CHEMBL3299019

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COc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3299019
Phase Preclinical
Structure Type MOL
InChI Key PPHJNQDDPYIFET-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
4.26
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F3N2O
MW 292.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.11

Activity Summary

IC50 4 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
CHEMBL5160
 IC50 7.0 7.0 99.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL1075310
 IC50 6.79 6.79 161.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 4.96 4.96 10900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2396.53 ng.hr.mL-1 Rattus norvegicus
CL 35.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 2001.0 nM Rattus norvegicus
F 50.0 % Rattus norvegicus
T1/2 6.6 hr Rattus norvegicus
Tmax 0.8 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 = 99.0 nM 7.0 Antagonist activity at rat TRPA1 expressed in CHO-TREX cells assessed as inhibit... 24884675
Transient receptor potential cation channel subfamily A member 1 IC50 = 161.0 nM 6.79 Antagonist activity at mouse TRPA1 expressed in CHO-TREX cells assessed as inhib... 24884675
Transient receptor potential cation channel subfamily M member 8 IC50 = 10900.0 nM 4.96 Antagonist activity at human TRPM8 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