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Compound Detail

CHEMBL1084637

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COC(=O)c1cccc2c1Oc1ccccc1N=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084637
Phase Preclinical
Structure Type MOL
InChI Key SDVPFOUQQWZGMJ-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
3.33
ALogP
4
HBA
0
HBD
47.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO3
MW 253.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.04

Activity Summary

EC50 6 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 10.3 8.375 0.1 6

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 EC50 = 0.05 nM 10.3 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as incr... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 0.06026 nM 10.22 Activation of human TRPA1 channel 20356305
Transient receptor potential cation channel subfamily A member 1 EC50 = 7.413 nM 8.13 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as time... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 23.99 nM 7.62 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at 75 mV holding... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 83.18 nM 7.08 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holdin... 20806939
Transient receptor potential cation channel subfamily A member 1 EC50 = 125.89 nM 6.9 Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -75 mV holdin... 20806939

Literature References

PubMed DOI Target Context # Activities
20806939 10.1021/jm100477n Transient receptor potential cation channel subfamily A member 1 5
20806939 10.1021/jm100477n Liver microsomes 2
20356305 10.1021/jm100062h Transient receptor potential cation channel subfamily A member 1 1
20806939 10.1021/jm100477n No relevant target 1

Data from ChEMBL 36 via Core Engine