Compound Detail

CHEMBL2151145

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Cc1ncoc1-c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2151145
Phase	Preclinical
Structure Type	MOL
InChI Key	KQKOQYVVBIYAKK-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.4

MW (Da)

4.41

ALogP

HBA

HBD

77.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.28

Ki 1 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.7	9.7	0.2	1
Unchecked CHEMBL612545	IC50	8.28	7.485	5.3	2

Parameter	Value	Units	Species
CL	3.6	mL.min-1.kg-1	Canis lupus familiaris
CL	35.0	mL.min-1.kg-1	Rattus norvegicus
F	50.0	%	Canis lupus familiaris
F	100.0	%	Rattus norvegicus
Fu	0.016	-	Canis lupus familiaris
Fu	0.052	-	Rattus norvegicus
T1/2	1.1	hr	Canis lupus familiaris
T1/2	0.4	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.2	nM	9.7	Binding affinity to T-type calcium channel	24900239
Unchecked	IC50	=	5.3	nM	8.28	Antagonist activity at depolarized T-type calcium channel by FLIPR assay	24900239
Unchecked	IC50	=	206.0	nM	6.69	Antagonist activity at hyperpolarized T-type calcium channel by FLIPR assay	24900239

PubMed	DOI	Target Context	# Activities
24900239	10.1021/ml100170e	Rattus norvegicus	5
24900239	10.1021/ml100170e	Unchecked	5
24900239	10.1021/ml100170e	Canis familiaris	4
24900239	10.1021/ml100170e	Plasma	2
24900239	10.1021/ml100170e	LLC-PK1	2
24900239	10.1021/ml100170e	Voltage-gated inwardly rectifying potassium channel KCNH2	1
24900239	10.1021/ml100170e	Nuclear receptor subfamily 1 group I member 2	1
24900239	10.1021/ml100170e	Liver microsomes	1

Data from ChEMBL 36 via Core Engine