Compound Detail

CHEMBL5624614

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Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c4c2OCO4)C3C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5624614
Phase	Preclinical
Structure Type	MOL
InChI Key	KRDWXBKUGPXEAO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

2.79

ALogP

HBA

HBD

82.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-K receptor CHEMBL4429	IC50	6.6	6.415	248.8	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.83	4.83	14860.0	1

Parameter	Value	Units	Species
CL	217.0	mL.min-1.kg-1	Rattus norvegicus
CL	23.4	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-K receptor	IC50	=	248.78	nM	6.6	Displacement of [3H]-SB-222200 from recombinant human NK3R expressed in CHO-K1 c...	37247507
Neuromedin-K receptor	IC50	=	594.91	nM	6.23	Antagonist activity at human NK3R expressed in HEK293T cells assessed as reducti...	37247507
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	14860.0	nM	4.83	Inhibition of human ERG expressed in CHO-K1 cells measured every 20 sec by autom...	37247507

PubMed	DOI	Target Context	# Activities
37247507	10.1016/j.ejmech.2023.115486	ADMET	5
37247507	10.1016/j.ejmech.2023.115486	Neuromedin-K receptor	2
37247507	10.1016/j.ejmech.2023.115486	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine