Compound Detail

CHEMBL3422008

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Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3422008
Phase	Preclinical
Structure Type	MOL
InChI Key	VWHSUJREXZPXOB-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

3.99

ALogP

HBA

HBD

76.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.7

Ki 1 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-K receptor CHEMBL4429	Ki	7.9	7.9	12.6	1
Neuromedin-K receptor CHEMBL4429	IC50	7.7	7.7	19.9	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.7	5.7	2000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.33	5.33	4700.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.77	4.77	17000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.41	4.41	39000.0	1
Cytochrome P450 1A2 CHEMBL3356	IC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-K receptor	Ki	=	12.59	nM	7.9	Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ...	25738882
Neuromedin-K receptor	IC50	=	19.95	nM	7.7	Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as...	25738882
Cytochrome P450 3A4	IC50	=	2000.0	nM	5.7	Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence o...	25738882
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4700.0	nM	5.33	Inhibition of human ERG expressed in HEK293 cells after 5 mins by patch-clamp as...	25738882
Cytochrome P450 2C9	IC50	=	17000.0	nM	4.77	Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o...	25738882
Cytochrome P450 2C19	IC50	=	39000.0	nM	4.41	Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence ...	25738882
Cytochrome P450 1A2	IC50	=	50000.0	nM	4.3	Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence o...	25738882

PubMed	DOI	Target Context	# Activities
25738882	10.1021/jm5017413	Neuromedin-K receptor	2
25738882	10.1021/jm5017413	No relevant target	2
25738882	10.1021/jm5017413	Cytochrome P450 3A4	1
25738882	10.1021/jm5017413	Cytochrome P450 2D6	1
25738882	10.1021/jm5017413	Cytochrome P450 2C9	1
25738882	10.1021/jm5017413	Cytochrome P450 2C19	1
25738882	10.1021/jm5017413	Cytochrome P450 1A2	1
25738882	10.1021/jm5017413	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine