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Compound Detail

CHEMBL4517528

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O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517528
Phase Preclinical
Structure Type MOL
InChI Key QUAFNALOLHHWGL-MDZDMXLPSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
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 -1.03

Activity Summary

IC50 4 meas. best 5.0
EC50 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 5.0 4.98 10000.0 2
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 4.7 4.69 19952.6 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 4.38 4.375 42000.0 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 = 10000.0 nM 5.0 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 11000.0 nM 4.96 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily M member 8 IC50 = 19952.62 nM 4.7 Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily M member 8 IC50 = 21000.0 nM 4.68 Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 42000.0 nM 4.38 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 42657.95 nM 4.37 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
30878828 10.1016/j.ejmech.2019.02.074 No relevant target 1

Data from ChEMBL 36 via Core Engine