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Compound Detail

CHEMBL226724

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FC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226724
Phase Preclinical
Structure Type MOL
InChI Key DZYBFXREOYZBSZ-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
12
PK Parameters
6
Publications
0
Known Names

Molecular Properties

367.3
MW (Da)
5.50
ALogP
4
HBA
0
HBD
47.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12F3N3O
MW 367.33
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.43 8.4133 3.7 3
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.13 8.115 7.4 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1590.0 ng.hr.mL-1 Rattus norvegicus
AUC 2040.0 ng.hr.mL-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 111.0 mL.min-1.g-1 Rattus norvegicus
CL 250.0 mL.min-1.g-1 Homo sapiens
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 816.7 nM Rattus norvegicus
F 31.0 % Rattus norvegicus
F 31.0 % Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
Tmax 1.2 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 V member 1 IC50 = 3.7 nM 8.43 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 3.7 nM 8.43 Inhibition of human TRPV1 36395649
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.2 nM 8.38 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 7.4 nM 8.13 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 7.4 nM 8.13 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585750
Transient receptor potential cation channel subfamily V member 1 IC50 = 8.0 nM 8.1 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585749
Transient receptor potential cation channel subfamily V member 1 IC50 = 8.0 nM 8.1 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585750

Literature References

PubMed DOI Target Context # Activities
17585749 10.1021/jm070189q Rattus norvegicus 9
17585749 10.1021/jm070189q Transient receptor potential cation channel subfamily V member 1 5
17585750 10.1021/jm070190p Rattus norvegicus 3
17585750 10.1021/jm070190p Transient receptor potential cation channel subfamily V member 1 2
17585750 10.1021/jm070190p Liver microsomes 2
36395649 10.1016/j.ejmech.2022.114893 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine