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Compound Detail

CHEMBL104028

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O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104028
Phase Preclinical
Structure Type MOL
InChI Key SJGVXVZUSQLLJB-UHFFFAOYSA-N
2
Targets
14
Activities
2
Assay Types
12
PK Parameters
19
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
4.58
ALogP
2
HBA
2
HBD
54.0
PSA (Ų)
0.73
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 C18H14F3N3O
MW 345.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.76

Activity Summary

IC50 12 meas. best 8.7
Ki 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.7 8.4556 2.0 9
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 8.3 8.02 5.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.05 7.9067 9.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.667 mL.min-1.kg-1 Canis lupus familiaris
Cmax 8687.59 nM Rattus norvegicus
F 46.0 % Rattus norvegicus
F 32.0 % Canis lupus familiaris
F 46.0 % Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus
T1/2 0.6 hr Rattus norvegicus
T1/2 1.0 hr Canis lupus familiaris
Vd 0.6 L.kg-1 Rattus norvegicus
Vd 0.6 L.kg-1 Rattus norvegicus
Vd 0.5 L.kg-1 Canis lupus familiaris

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 = 2.0 nM 8.7 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 2.1 nM 8.68 Antagonist activity at human TRPV1 receptor by calcium influx assay 17583335
Transient receptor potential cation channel subfamily V member 1 IC50 = 3.0 nM 8.52 Antagonistic activity towards human vanilloid receptor subtype 1 expressed in HE... 15149643
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.0 nM 8.4 Inhibition of binding to human vanilloid receptor subtype VR1 15689158
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.0 nM 8.4 Antagonist activity at human TRPV1 by calcium influx assay 17507218
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.0 nM 8.4 Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced cal... 18183945
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.0 nM 8.4 Antagonist activity at human TRPV1 assessed as inhibition of calcium influx 21315587
Transient receptor potential cation channel subfamily V member 1 IC50 = 5.0 nM 8.3 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 5.0 nM 8.3 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibit... 37713804
Transient receptor potential cation channel subfamily V member 1 Ki = 5.0 nM 8.3 Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 ... 15149643
Transient receptor potential cation channel subfamily V member 1 IC50 = 9.0 nM 8.05 Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade ... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 9.0 nM 8.05 Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibitio... 37713804
Transient receptor potential cation channel subfamily V member 1 Ki = 18.3 nM 7.74 Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced e... 25597011
Transient receptor potential cation channel subfamily V member 1 IC50 = 24.0 nM 7.62 Inhibition of binding to rat transient receptor potential vanilloid 1 receptor 15689158

Literature References

PubMed DOI Target Context # Activities
15689158 10.1021/jm0492958 ADMET 5
17507218 10.1016/j.bmcl.2007.04.105 Rattus norvegicus 4
17507218 10.1016/j.bmcl.2007.04.105 Canis familiaris 4
30523084 10.1126/science.aat9446 Plasmodium berghei 4
17489570 10.1021/jm060637e Transient receptor potential cation channel subfamily V member 1 3
15689158 10.1021/jm0492958 Transient receptor potential cation channel subfamily V member 1 2
37713804 10.1016/j.ejmech.2023.115806 Transient receptor potential cation channel subfamily V member 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
17583335 10.1021/jm070276i Liver microsomes 2
15149643 10.1016/s0960-894x(04)00533-5 Transient receptor potential cation channel subfamily V member 1 2
18183945 10.1021/jm701007g Transient receptor potential cation channel subfamily V member 1 1
17489570 10.1021/jm060637e Rattus norvegicus 1
21315587 10.1016/j.bmcl.2011.01.056 Transient receptor potential cation channel subfamily V member 1 1
25597011 10.1016/j.bmcl.2014.12.086 Transient receptor potential cation channel subfamily V member 1 1
17583335 10.1021/jm070276i Transient receptor potential cation channel subfamily V member 1 1
17507218 10.1016/j.bmcl.2007.04.105 Transient receptor potential cation channel subfamily V member 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
15689158 10.1021/jm0492958 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine