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Compound Detail

CHEMBL4456015

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O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456015
Phase Preclinical
Structure Type MOL
InChI Key FICCUPYHHFFCIM-JXMROGBWSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

301.7
MW (Da)
3.69
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClNO3
MW 301.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.79

Activity Summary

EC50 2 meas. best 5.0
IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 5.4 5.4 3981.1 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 5.0 5.0 10000.0 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 = 3981.07 nM 5.4 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 4000.0 nM 5.4 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 10000.0 nM 5.0 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 10000.0 nM 5.0 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828

Literature References

PubMed DOI Target Context # Activities
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily A member 1 9
30878828 10.1016/j.ejmech.2019.02.074 Transient receptor potential cation channel subfamily M member 8 5
33784097 10.1021/acs.jmedchem.0c02129 Transient receptor potential cation channel subfamily M member 2 2
30878828 10.1016/j.ejmech.2019.02.074 Unchecked 1
30878828 10.1016/j.ejmech.2019.02.074 No relevant target 1

Data from ChEMBL 36 via Core Engine