Compound Detail

CHEMBL4084542

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C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4084542
Phase	Preclinical
Structure Type	MOL
InChI Key	CPDKCWNAYYOWLG-VWLOTQADSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.7

MW (Da)

7.86

ALogP

HBA

HBD

48.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	8.6	8.6	2.5	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	7.1	7.1	80.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.92	5.92	1200.0	1
Substance-K receptor CHEMBL2327	IC50	5.89	5.89	1300.0	1
Neuromedin-K receptor CHEMBL4429	IC50	5.6	5.6	2500.0	1
Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940	IC50	5.35	5.35	4500.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.4	4.4	40000.0	1

Parameter	Value	Units	Species
CL	25.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	7000.0	nM	Canis lupus familiaris
Cmax	20000.0	nM	Canis lupus familiaris
F	100.0	%	Rattus norvegicus
Fu	0.3	uM	Canis lupus familiaris
Fu	0.94	uM	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 4	IC50	=	2.5	nM	8.6	Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibitio...	28523109
Transient receptor potential cation channel subfamily V member 4	IC50	=	80.0	nM	7.1	Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibit...	28523109
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1200.0	nM	5.92	Inhibition of human ERG by patchXpress electrophysiology assay	28523109
Substance-K receptor	IC50	=	1300.0	nM	5.89	Inhibition of NK2 receptor (unknown origin) by FLIPR assay	28523109
Neuromedin-K receptor	IC50	=	2500.0	nM	5.6	Inhibition of NK3 receptor (unknown origin) by FLIPR assay	28523109
Voltage-dependent L-type calcium channel subunit alpha-1C	IC50	=	4500.0	nM	5.35	Inhibition of Cav1.2 (unknown origin) by patchXpress electrophysiology assay	28523109
Sodium channel protein type 5 subunit alpha	IC50	=	40000.0	nM	4.4	Inhibition of Nav1.5 (unknown origin) by ionworks quattro electrophysiology assa...	28523109

PubMed	DOI	Target Context	# Activities
28523109	10.1021/acsmedchemlett.7b00094	Canis familiaris	10
28523109	10.1021/acsmedchemlett.7b00094	Unchecked	6
28523109	10.1021/acsmedchemlett.7b00094	Voltage-dependent L-type calcium channel subunit alpha-1C	3
28523109	10.1021/acsmedchemlett.7b00094	Rattus norvegicus	3
28523109	10.1021/acsmedchemlett.7b00094	Transient receptor potential cation channel subfamily V member 4	2
28523109	10.1021/acsmedchemlett.7b00094	Mus musculus	2
28523109	10.1021/acsmedchemlett.7b00094	Voltage-dependent T-type calcium channel subunit alpha-1H	1
28523109	10.1021/acsmedchemlett.7b00094	Voltage-dependent N-type calcium channel subunit alpha-1B	1
28523109	10.1021/acsmedchemlett.7b00094	Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4	1
28523109	10.1021/acsmedchemlett.7b00094	Plasma	1
28523109	10.1021/acsmedchemlett.7b00094	Sodium channel protein type 5 subunit alpha	1
28523109	10.1021/acsmedchemlett.7b00094	Voltage-gated inwardly rectifying potassium channel KCNH2	1
28523109	10.1021/acsmedchemlett.7b00094	Neuromedin-K receptor	1
28523109	10.1021/acsmedchemlett.7b00094	Substance-K receptor	1
28523109	10.1021/acsmedchemlett.7b00094	Aorta	1
28523109	10.1021/acsmedchemlett.7b00094	ADMET	1

Data from ChEMBL 36 via Core Engine