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Compound Detail

CHEMBL4446136

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COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446136
Phase Preclinical
Structure Type MOL
InChI Key YAYQPACFPAHFBP-ZHACJKMWSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
3.05
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO4
MW 297.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.61

Activity Summary

IC50 4 meas. best 4.4
EC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 4.4 4.395 39810.7 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 IC50 4.3 4.295 50118.7 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 4.12 4.11 75000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily M member 8 IC50 = 39810.72 nM 4.4 Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily M member 8 IC50 = 41000.0 nM 4.39 Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 50118.72 nM 4.3 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 IC50 = 51000.0 nM 4.29 Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 75000.0 nM 4.12 Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase i... 30878828
Transient receptor potential cation channel subfamily A member 1 EC50 = 79432.82 nM 4.1 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 6
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