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Compound Detail

CHEMBL375681

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Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375681
Phase Preclinical
Structure Type MOL
InChI Key ODCJPRNNQFZRPV-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
3.77
ALogP
6
HBA
2
HBD
106.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F3N5O2
MW 399.33
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 9.4 9.1833 0.4 3
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 9.24 9.215 0.6 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 5143.0 ng.hr.mL-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 14.0 mL.min-1.g-1 Rattus norvegicus
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
CL 3.283 mL.min-1.kg-1 Rattus norvegicus
F 7.0 % Rattus norvegicus
T1/2 6.0 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 V member 1 IC50 = 0.4 nM 9.4 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585750
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.57 nM 9.24 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585750
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.57 nM 9.24 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 18386885
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.64 nM 9.19 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 17585750
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.64 nM 9.19 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 18386885
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.8 nM 9.1 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585750
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.9 nM 9.05 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 17585750

Literature References

PubMed DOI Target Context # Activities
17585750 10.1021/jm070190p Rattus norvegicus 6
17585750 10.1021/jm070190p Transient receptor potential cation channel subfamily V member 1 5
17585750 10.1021/jm070190p No relevant target 3
17585750 10.1021/jm070190p Liver microsomes 2
18386885 10.1021/jm7014638 Transient receptor potential cation channel subfamily V member 1 2
18386885 10.1021/jm7014638 ADMET 1

Data from ChEMBL 36 via Core Engine