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Compound Detail

CHEMBL388824

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CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388824
Phase Preclinical
Structure Type MOL
InChI Key DUHBVFMCIJLUJX-UHFFFAOYSA-N
3
Targets
18
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.66
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26FN3O2S2
MW 423.58
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.82

Activity Summary

Ki 9 meas. best 8.04
IC50 8 meas. best 8.1
EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 8.1 8.1 8.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.1 7.685 8.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 8.04 7.655 9.2 8
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 7.58 7.58 26.0 1
Vanilloid receptor
CHEMBL2096684
 IC50 7.43 7.43 37.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 7.43 7.4225 37.0 4

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 = 8.0 nM 8.1 Antagonist activity at TRPV1 (unknown origin) 36395649
Transient receptor potential cation channel subfamily V member 1 EC50 = 8.0 nM 8.1 Concentration required to antagonized capsaicin-induced calcium uptake at the tr... 16134949
Transient receptor potential cation channel subfamily V member 1 Ki = 9.16 nM 8.04 Antagonist activity for rat TRPV1 expressed in CHO cells 16005215
Transient receptor potential cation channel subfamily V member 1 Ki = 9.2 nM 8.04 Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as dec... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 9.2 nM 8.04 Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake ... 17629487
Transient receptor potential cation channel subfamily V member 1 Ki = 9.16 nM 8.04 Antagonist activity towards rat TRPV1 expressed in CHO cells 15993063
Transient receptor potential cation channel subfamily V member 1 Ki = 26.0 nM 7.58 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 IC50 = 37.0 nM 7.43 Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neurons assessed as inhib... 19897373
Transient receptor potential cation channel subfamily V member 1 IC50 = 37.0 nM 7.43 Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduct... 19398205
Transient receptor potential cation channel subfamily V member 1 IC50 = 37.0 nM 7.43 Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neuron... 16134949
Vanilloid receptor IC50 = 37.0 nM 7.43 Inhibition of [Ca2+] uptake in dorsal root ganglion (DRG) neurons from neonatal ... 14643332
Vanilloid receptor IC50 = 37.0 nM 7.43 In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat... 15026052
Transient receptor potential cation channel subfamily V member 1 IC50 = 40.0 nM 7.4 Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduct... 19931463
Transient receptor potential cation channel subfamily V member 1 IC50 = 54.0 nM 7.27 Concentration required to inhibit [3H]RTX radioligand binding towards transient ... 16134949
Transient receptor potential cation channel subfamily V member 1 Ki = 53.5 nM 7.27 In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX 16005215
Transient receptor potential cation channel subfamily V member 1 Ki = 53.5 nM 7.27 In vitro inhibition of [3H]RTX binding to rat TRPV1 expressed in CHO cells 15993063
Transient receptor potential cation channel subfamily V member 1 Ki = 53.5 nM 7.27 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells 17629487
Transient receptor potential cation channel subfamily V member 1 Ki = 53.5 nM 7.27 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 ... 22169633

Literature References

PubMed DOI Target Context # Activities
16005215 10.1016/j.bmcl.2005.06.009 Transient receptor potential cation channel subfamily V member 1 3
15993063 10.1016/j.bmcl.2005.06.006 Transient receptor potential cation channel subfamily V member 1 3
16134949 10.1021/jm0502790 Transient receptor potential cation channel subfamily V member 1 3
17629487 10.1016/j.bmc.2007.06.041 Transient receptor potential cation channel subfamily V member 1 3
22169633 10.1016/j.bmc.2011.11.008 Transient receptor potential cation channel subfamily V member 1 3
15026052 10.1016/j.bmcl.2004.01.041 Vanilloid receptor 2
19931463 10.1016/j.bmc.2009.11.014 Transient receptor potential cation channel subfamily V member 1 2
22957803 10.1021/jm300780p Transient receptor potential cation channel subfamily V member 1 2
15139748 10.1021/jm030560j Unchecked 1
14643332 10.1016/j.bmcl.2003.09.024 Vanilloid receptor 1
19398205 10.1016/j.bmc.2009.04.010 Transient receptor potential cation channel subfamily V member 1 1
19897373 10.1016/j.bmc.2009.10.043 Transient receptor potential cation channel subfamily V member 1 1
36395649 10.1016/j.ejmech.2022.114893 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine