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Compound Detail

CHEMBL3314389

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CC(C(=O)NCc1ccc(C(F)(F)F)nc1C1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3314389
Phase Preclinical
Structure Type MOL
InChI Key WVMIAHSJCZIZEJ-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
5.08
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.52
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27F4N3O3S
MW 501.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.49

Activity Summary

Ki 3 meas. best 9.7
IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 9.7 9.54 0.2 3
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.85 7.605 14.1 2

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 = 0.2 nM 9.7 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 24948568
Transient receptor potential cation channel subfamily V member 1 Ki = 0.2 nM 9.7 Antagonist activity at human TRPV1 heterologously expressed in CHO cells assesse... 26474664
Transient receptor potential cation channel subfamily V member 1 Ki = 0.6 nM 9.22 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 24948568
Transient receptor potential cation channel subfamily V member 1 IC50 = 14.1 nM 7.85 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 24948568
Transient receptor potential cation channel subfamily V member 1 IC50 = 43.4 nM 7.36 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 24948568

Literature References

PubMed DOI Target Context # Activities
24948568 10.1016/j.bmcl.2014.05.074 Transient receptor potential cation channel subfamily V member 1 4
24948568 10.1016/j.bmcl.2014.05.074 Rattus norvegicus 4
24948568 10.1016/j.bmcl.2014.05.074 Mus musculus 3
26474664 10.1016/j.bmc.2015.10.001 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine