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Compound Detail

CHEMBL228451

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CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228451
Phase Preclinical
Structure Type MOL
InChI Key LOMAEJPLJSUBML-UHFFFAOYSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
3.52
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.64
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 C20H27N3O2S2
MW 405.59
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.45

Activity Summary

Ki 10 meas. best 7.27
IC50 7 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 9.96 9.96 0.1 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 7.27 7.235 53.9 10
Vanilloid receptor
CHEMBL2096684
 IC50 6.96 6.96 110.0 3
Rattus norvegicus
CHEMBL376
 IC50 6.96 6.96 110.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 6.96 6.96 110.0 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 IC50 = 0.11 nM 9.96 Antagonist activity at TRPV1 (unknown origin) 36395649
Transient receptor potential cation channel subfamily V member 1 Ki = 54.0 nM 7.27 Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as dec... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 54.0 nM 7.27 Antagonist activity for rat TRPV1 expressed in CHO cells 16005215
Transient receptor potential cation channel subfamily V member 1 Ki = 54.0 nM 7.27 Antagonist activity towards rat TRPV1 expressed in CHO cells 15993063
Transient receptor potential cation channel subfamily V member 1 Ki = 54.0 nM 7.27 Antagonist activity at rat TRPV1 receptor expressed in CHO cells by Ca2+ uptake ... 17629487
Transient receptor potential cation channel subfamily V member 1 Ki = 53.9 nM 7.27 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-st... 18406014
Transient receptor potential cation channel subfamily V member 1 Ki = 63.0 nM 7.2 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 ... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 63.0 nM 7.2 Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by sci... 18406014
Transient receptor potential cation channel subfamily V member 1 Ki = 63.0 nM 7.2 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells 17629487
Transient receptor potential cation channel subfamily V member 1 Ki = 63.0 nM 7.2 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 = 63.0 nM 7.2 In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX 16005215
Transient receptor potential cation channel subfamily V member 1 IC50 = 110.0 nM 6.96 Antagonist activity at TRPV1 in Sprague-Dawley rat DRG neuron assessed as reduct... 19931463
Transient receptor potential cation channel subfamily V member 1 IC50 = 110.0 nM 6.96 Inhibitory effect on capsaicin (0.5 uM)-induced calcium uptake in rat DRG neuron... 16134949
Vanilloid receptor IC50 = 110.0 nM 6.96 Inhibition of [Ca2+] uptake in dorsal root ganglion (DRG) neurons from neonatal ... 14643332
Rattus norvegicus IC50 = 110.0 nM 6.96 Inhibitory concentration of compound against 45 [Ca2+] influx in neonatal rat cu... 15026064
Vanilloid receptor IC50 = 110.0 nM 6.96 In vitro inhibitory concentration was determined against [45Ca2+]- influx in rat... 15026052
Vanilloid receptor IC50 = 110.0 nM 6.96 In vitro antagonist activity at the vanilloid receptor in rat DRG neurons. 14741290

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
17629487 10.1016/j.bmc.2007.06.041 Transient receptor potential cation channel subfamily V member 1 3
18406014 10.1016/j.ejmech.2008.02.026 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
14741290 10.1016/j.bmcl.2003.11.019 Vanilloid receptor 2
15026052 10.1016/j.bmcl.2004.01.041 Vanilloid receptor 2
15026064 10.1016/j.bmcl.2004.01.066 Rattus norvegicus 2
19931463 10.1016/j.bmc.2009.11.014 Transient receptor potential cation channel subfamily V member 1 2
14643332 10.1016/j.bmcl.2003.09.024 Vanilloid receptor 1
16134949 10.1021/jm0502790 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