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Compound Detail

CHEMBL229213

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COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229213
Phase Preclinical
Structure Type MOL
InChI Key QGFPXWPVMTWSAE-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
3.53
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O3S2
MW 435.62
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.44

Activity Summary

Ki 8 meas. best 8.47
EC50 1 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 8.47 7.7363 3.4 8
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 EC50 7.49 7.49 32.4 1

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 = 3.4 nM 8.47 Antagonist activity for rat TRPV1 expressed in CHO cells 16005215
Transient receptor potential cation channel subfamily V member 1 Ki = 3.4 nM 8.47 Antagonist activity towards rat TRPV1 expressed in CHO cells 15993063
Transient receptor potential cation channel subfamily V member 1 Ki = 3.4 nM 8.47 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as capsaicin-st... 18406014
Transient receptor potential cation channel subfamily V member 1 EC50 = 32.4 nM 7.49 Agonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay 18406014
Transient receptor potential cation channel subfamily V member 1 Ki = 50.4 nM 7.3 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 = 50.4 nM 7.3 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 = 50.0 nM 7.3 Displacement of [3H]resiniferatoxin from rat TRPV1 expressed in CHO cells by sci... 18406014
Transient receptor potential cation channel subfamily V member 1 Ki = 51.0 nM 7.29 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells 17629487
Transient receptor potential cation channel subfamily V member 1 Ki = 51.0 nM 7.29 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 ... 22169633

Literature References

PubMed DOI Target Context # Activities
18406014 10.1016/j.ejmech.2008.02.026 Transient receptor potential cation channel subfamily V member 1 5
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
22169633 10.1016/j.bmc.2011.11.008 Transient receptor potential cation channel subfamily V member 1 3

Data from ChEMBL 36 via Core Engine