Compound Detail

CHEMBL5559431

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O=C(c1ccc(-c2cn3c(-c4cc5ccccc5o4)cnc3cn2)cc1)N1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5559431
Phase	Preclinical
Structure Type	MOL
InChI Key	UNFYWRADYYEYQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.28

ALogP

HBA

HBD

72.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.7	8.7	2.0	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	7.67	7.67	21.4	1

Parameter	Value	Units	Species
T1/2	0.6733	hr	Homo sapiens
T1/2	0.52	hr	Canis lupus familiaris
T1/2	0.3317	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	=	2.0	nM	8.7	Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	21.4	nM	7.67	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