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Compound Detail

CHEMBL1939972

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COCCCOc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939972
Phase Preclinical
Structure Type MOL
InChI Key DTVXBNDIMDRBBV-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.23
ALogP
4
HBA
2
HBD
59.6
PSA (Ų)
0.59
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 C21H20N2O3S
MW 380.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

IC50 5 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 8.25 7.69 5.6 3
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 7.96 7.755 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 IC50 = 5.61 nM 8.25 Radiometric Calcium Assay: The inhibition of TRPA1 receptor activation was measu... -
Transient receptor potential cation channel subfamily A member 1 IC50 = 11.0 nM 7.96 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 22222037
Transient receptor potential cation channel subfamily A member 1 IC50 = 28.0 nM 7.55 Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium ... 24953819
Transient receptor potential cation channel subfamily A member 1 IC50 = 30.0 nM 7.52 Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calciu... 24953819
Transient receptor potential cation channel subfamily A member 1 IC50 = 50.0 nM 7.3 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 22222037

Literature References

PubMed DOI Target Context # Activities
24953819 10.1016/j.bmcl.2014.05.069 Transient receptor potential cation channel subfamily A member 1 4
22222037 10.1016/j.bmcl.2011.12.068 Transient receptor potential cation channel subfamily A member 1 3
24953819 10.1016/j.bmcl.2014.05.069 No relevant target 2
24953819 10.1016/j.bmcl.2014.05.069 Liver microsome 2
24953819 10.1016/j.bmcl.2014.05.069 ADMET 1

Data from ChEMBL 36 via Core Engine