Compound Detail

CHEMBL2418811

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Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2418811
Phase	Preclinical
Structure Type	MOL
InChI Key	ODUIXUGXPFKQLG-QWRGUYRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.9

MW (Da)

5.25

ALogP

HBA

HBD

45.2

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Short transient receptor potential channel 3 CHEMBL2417348	IC50	8.52	7.76	3.0	2
Short transient receptor potential channel 6 CHEMBL2417347	IC50	7.8	7.74	16.0	2
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.48	5.48	3300.0	1
Transient receptor potential cation channel subfamily V member 1 CHEMBL4794	IC50	5.2	5.2	6300.0	1
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	IC50	5.0	5.0	10000.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	4.9	4.9	12500.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	4.6	4.6	25000.0	1

Parameter	Value	Units	Species
CL	150.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	314.22	nM	Rattus norvegicus
F	64.0	%	Rattus norvegicus
MRT	0.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Short transient receptor potential channel 3	IC50	=	3.0	nM	8.52	Antagonist activity at TRPC3 (unknown origin) assessed as inhibition of channel ...	38185057
Short transient receptor potential channel 6	IC50	=	16.0	nM	7.8	Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed a...	23886683
Short transient receptor potential channel 6	IC50	=	21.0	nM	7.68	Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel ...	38185057
Short transient receptor potential channel 3	IC50	=	100.0	nM	7.0	Inhibition of human recombinant TRPC3 expressed in HEK293-MSRII cells assessed a...	23886683
Sodium channel protein type 5 subunit alpha	IC50	=	3300.0	nM	5.48	Inhibition of NaV1.5 channel (unknown origin) by patch express-based electrophys...	23886683
Transient receptor potential cation channel subfamily V member 1	IC50	=	6300.0	nM	5.2	Inhibition of TRPV1 (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
Transient receptor potential cation channel subfamily V member 4	IC50	=	12500.0	nM	4.9	Inhibition of TRPV4 (unknown origin) by FLIPR assay	23886683
Transient receptor potential cation channel subfamily A member 1	IC50	=	25000.0	nM	4.6	Inhibition of TRPA1 (unknown origin) by FLIPR assay	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	4
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
38185057	10.1016/j.ejmech.2023.116066	Short transient receptor potential channel 6	1
38185057	10.1016/j.ejmech.2023.116066	Short transient receptor potential channel 3	1

Data from ChEMBL 36 via Core Engine