Compound Detail

CHEMBL2418806

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Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2418806
Phase	Preclinical
Structure Type	MOL
InChI Key	YKFSMOUFOXUQLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.5

MW (Da)

4.46

ALogP

HBA

HBD

45.2

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Short transient receptor potential channel 6 CHEMBL2417347	IC50	7.1	7.1	80.0	1
Short transient receptor potential channel 3 CHEMBL2417348	IC50	6.6	6.6	250.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	5.9	5.9	1260.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	5.2	5.2	6300.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	5.1	5.1	8000.0	1
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	IC50	5.0	5.0	10000.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.3	4.3	50000.0	1

Parameter	Value	Units	Species
CL	75.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	940.91	nM	Rattus norvegicus
F	1.0	%	Rattus norvegicus
MRT	2.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Short transient receptor potential channel 6	IC50	=	80.0	nM	7.1	Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed a...	23886683
Short transient receptor potential channel 3	IC50	=	250.0	nM	6.6	Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed a...	23886683
Transient receptor potential cation channel subfamily V member 1	IC50	=	1260.0	nM	5.9	Inhibition of TRPV1 (unknown origin) by FLIPR assay	23886683
Transient receptor potential cation channel subfamily V member 4	IC50	=	6300.0	nM	5.2	Inhibition of TRPV4 (unknown origin) by FLIPR assay	23886683
Transient receptor potential cation channel subfamily A member 1	IC50	=	8000.0	nM	5.1	Inhibition of TRPA1 (unknown origin) by FLIPR assay	23886683
Voltage-dependent L-type calcium channel subunit alpha-1C	IC50	=	10000.0	nM	5.0	Inhibition of CaV1.2 channel (unknown origin) by patch express-based electrophys...	23886683
Sodium channel protein type 5 subunit alpha	IC50	=	50000.0	nM	4.3	Inhibition of NaV1.5 channel (unknown origin) by patch express-based electrophys...	23886683

PubMed	DOI	Target Context	# Activities
23886683	10.1016/j.bmcl.2013.06.047	Rattus norvegicus	5
23886683	10.1016/j.bmcl.2013.06.047	Unchecked	3
23886683	10.1016/j.bmcl.2013.06.047	Sodium channel protein type 5 subunit alpha	1
23886683	10.1016/j.bmcl.2013.06.047	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23886683	10.1016/j.bmcl.2013.06.047	Voltage-dependent L-type calcium channel subunit alpha-1C	1
23886683	10.1016/j.bmcl.2013.06.047	Transient receptor potential cation channel subfamily V member 4	1
23886683	10.1016/j.bmcl.2013.06.047	Transient receptor potential cation channel subfamily V member 1	1
23886683	10.1016/j.bmcl.2013.06.047	Transient receptor potential cation channel subfamily A member 1	1
23886683	10.1016/j.bmcl.2013.06.047	Short transient receptor potential channel 6	1
23886683	10.1016/j.bmcl.2013.06.047	Short transient receptor potential channel 3	1

Data from ChEMBL 36 via Core Engine