Compound Detail

CHEMBL5566841

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CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5566841
Phase	Preclinical
Structure Type	MOL
InChI Key	MECRYAMPAYEHHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

4.80

ALogP

HBA

HBD

54.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.66	8.66	2.2	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	8.55	8.55	2.8	1

Parameter	Value	Units	Species
T1/2	0.195	hr	Homo sapiens
T1/2	0.07333	hr	Canis lupus familiaris
T1/2	0.06667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	2.2	nM	8.66	Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	2.81	nM	8.55	Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512

PubMed	DOI	Target Context	# Activities
38564512	10.1021/acs.jmedchem.3c02008	ADMET	3
38564512	10.1021/acs.jmedchem.3c02008	MAP kinase-interacting serine/threonine-protein kinase 1	1
38564512	10.1021/acs.jmedchem.3c02008	MAP kinase-interacting serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine