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Compound Detail

CHEMBL191247

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O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191247
Phase Preclinical
Structure Type MOL
InChI Key XCVQPMMHCHOHBL-VMPITWQZSA-N
2
Targets
6
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
4.14
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F3N4O2
MW 428.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.59

Activity Summary

IC50 5 meas. best 8.89
Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 8.92 8.92 1.2 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.89 8.1833 1.3 3
Unchecked
CHEMBL612545
 IC50 8.78 8.74 1.7 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2300.0 ng.hr.mL-1 Rattus norvegicus
AUC 2600.0 ng.hr.mL-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1260.47 nM Rattus norvegicus
F 39.0 % Rattus norvegicus
T1/2 0.9 hr Rattus norvegicus
Tmax 1.5 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 V member 1 Ki = 1.2 nM 8.92 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 IC50 = 1.3 nM 8.89 Inhibition of pH-induced calcium uptake by transient receptor potential vanilloi... 15634002
Unchecked IC50 = 1.66 nM 8.78 Inhibition of rat human chimera TRPV1 channel expressed in CHO cells 17948977
Transient receptor potential cation channel subfamily V member 1 IC50 = 1.9 nM 8.72 Inhibition of capsaicin-induced calcium uptake by transient receptor potential v... 15634002
Unchecked IC50 = 2.0 nM 8.7 Inhibition of rat human chimera TRPV1 channel expressed in CHO cells 17948977
Transient receptor potential cation channel subfamily V member 1 IC50 = 116.0 nM 6.94 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803

Literature References

PubMed DOI Target Context # Activities
15634002 10.1021/jm049485i ADMET 8
15634002 10.1021/jm049485i Transient receptor potential cation channel subfamily V member 1 2
17948977 10.1021/jm070261k Unchecked 2
22957803 10.1021/jm300780p Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine