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Compound Detail

CHEMBL1085102

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COC(=O)c1cccc2c1Cc1ccccc1N=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085102
Phase Preclinical
Structure Type MOL
InChI Key RNCCOSMXJQOWRS-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
3.13
ALogP
3
HBA
0
HBD
38.7
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 C16H13NO2
MW 251.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.07

Activity Summary

EC50 6 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL6007
 EC50 10.0 8.4883 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 = 0.1 nM 10.0 Activation of human TRPA1 channel 20356305
Transient receptor potential cation channel subfamily A member 1 EC50 = 0.1 nM 10.0 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 = 4.365 nM 8.36 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 = 9.772 nM 8.01 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 = 38.02 nM 7.42 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 = 72.44 nM 7.14 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 Transient receptor potential cation channel subfamily V member 1 1
20806939 10.1021/jm100477n Transient receptor potential cation channel subfamily M member 8 1
20806939 10.1021/jm100477n No relevant target 1

Data from ChEMBL 36 via Core Engine