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Compound Detail

CHEMBL191990

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CSc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191990
Phase Preclinical
Structure Type MOL
InChI Key GYHZBYPKMNZJKG-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.91
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.60
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 C18H16N2O2S
MW 324.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.41 7.9867 3.9 3
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.15 7.805 7.1 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 IC50 = 3.9 nM 8.41 Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin... 21531136
Transient receptor potential cation channel subfamily V member 1 IC50 = 7.1 nM 8.15 Antagonist activity at rat TRPV1 expressed in CHO cells co-expressing aequorin a... 21531136
Transient receptor potential cation channel subfamily V member 1 IC50 = 13.0 nM 7.89 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 18299195
Transient receptor potential cation channel subfamily V member 1 IC50 = 22.0 nM 7.66 Inhibition of binding to human vanilloid receptor subtype VR1 15689158
Transient receptor potential cation channel subfamily V member 1 IC50 = 35.0 nM 7.46 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 Transient receptor potential cation channel subfamily V member 1 2
21531136 10.1016/j.bmcl.2011.04.013 Transient receptor potential cation channel subfamily V member 1 2
15689158 10.1021/jm0492958 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine