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Compound Detail

CHEMBL1939978

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COc1cccc(C2NC(=S)NC3=C2C(=O)c2ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939978
Phase Preclinical
Structure Type MOL
InChI Key DRBIJLJBIZNBSI-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
2.82
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O2S
MW 322.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.63

Activity Summary

IC50 5 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 7.7 6.56 20.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 6.89 6.5333 128.0 3

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 = 20.0 nM 7.7 Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio... 22222037
Transient receptor potential cation channel subfamily A member 1 IC50 = 130.0 nM 6.89 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 22222037
Transient receptor potential cation channel subfamily A member 1 IC50 = 128.0 nM 6.89 Antagonist activity at human TRPA1 expressed in CHO cells assessed as inhibition... 22325155
Transient receptor potential cation channel subfamily A member 1 IC50 = 1500.0 nM 5.82 Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as in... 22325155
Transient receptor potential cation channel subfamily A member 1 IC50 = 3800.0 nM 5.42 Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons ass... 22325155

Literature References

PubMed DOI Target Context # Activities
22325155 10.1016/j.bmc.2012.01.020 Transient receptor potential cation channel subfamily A member 1 7
22222037 10.1016/j.bmcl.2011.12.068 Transient receptor potential cation channel subfamily A member 1 2
22325155 10.1016/j.bmc.2012.01.020 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine