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Compound Detail

CHEMBL404165

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OC1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404165
Phase Preclinical
Structure Type MOL
InChI Key FLGSROIZNLRZES-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.76
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.68
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 C21H18F3N3O
MW 385.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

IC50 6 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 9.24 9.2133 0.6 3
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.51 8.3367 3.1 3

Pharmacokinetic Data

Parameter Value Units Species
CL 96.67 mL.min-1.kg-1 Rattus norvegicus
CL 68.33 mL.min-1.kg-1 Rattus norvegicus
CL 65.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.9 hr Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus
T1/2 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 = 0.58 nM 9.24 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 18299195
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.62 nM 9.21 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 18299195
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.65 nM 9.19 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 18299195
Transient receptor potential cation channel subfamily V member 1 IC50 = 3.1 nM 8.51 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 18299195
Transient receptor potential cation channel subfamily V member 1 IC50 = 5.5 nM 8.26 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 18299195
Transient receptor potential cation channel subfamily V member 1 IC50 = 5.7 nM 8.24 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 18299195

Literature References

PubMed DOI Target Context # Activities
18299195 10.1016/j.bmcl.2008.02.022 No relevant target 9
18299195 10.1016/j.bmcl.2008.02.022 Transient receptor potential cation channel subfamily V member 1 6
18299195 10.1016/j.bmcl.2008.02.022 Rattus norvegicus 6

Data from ChEMBL 36 via Core Engine