Compound Detail

CHEMBL1939828

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COc1cccc([C@H]2NC(=S)NC3=C2C(=O)c2ccccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1939828
Phase	Preclinical
Structure Type	MOL
InChI Key	DRBIJLJBIZNBSI-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

2.82

ALogP

HBA

HBD

50.4

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.0

IC50 2 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	EC50	8.0	8.0	10.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	7.92	7.92	12.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	7.12	7.12	75.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	EC50	=	10.0	nM	8.0	Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit...	22222037
Transient receptor potential cation channel subfamily A member 1	IC50	=	12.0	nM	7.92	Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio...	22222037
Transient receptor potential cation channel subfamily A member 1	IC50	=	75.0	nM	7.12	Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibit...	22222037
Transient receptor potential cation channel subfamily A member 1	EC50	=	220.0	nM	6.66	Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibitio...	22222037

PubMed	DOI	Target Context	# Activities
22222037	10.1016/j.bmcl.2011.12.068	Transient receptor potential cation channel subfamily A member 1	6

Data from ChEMBL 36 via Core Engine