Compound Detail

CHEMBL4865340

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O=C(c1ccc(-c2ccc3ncc(-c4ccc5cnccc5c4)n3c2)cc1)N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4865340
Phase	Preclinical
Structure Type	MOL
InChI Key	LZWVSDSGWLASHL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

4.26

ALogP

HBA

HBD

62.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.54	8.54	2.9	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	8.03	8.03	9.4	1
TMD8 CHEMBL4296503	IC50	5.18	5.18	6641.0	1
DOHH-2 CHEMBL2366181	IC50	5.06	5.06	8682.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	2.9	nM	8.54	Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 ...	33971490
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	9.4	nM	8.03	Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 ...	33971490
TMD8	IC50	=	6641.0	nM	5.18	Antiproliferative activity against human TMD8 cells assessed as reduction in cel...	33971490
DOHH-2	IC50	=	8682.0	nM	5.06	Antiproliferative activity against human DOHH-2 cells assessed as reduction in c...	33971490

PubMed	DOI	Target Context	# Activities
33971490	10.1016/j.bmc.2021.116186	MAP kinase-interacting serine/threonine-protein kinase 1	2
33971490	10.1016/j.bmc.2021.116186	MAP kinase-interacting serine/threonine-protein kinase 2	2
33971490	10.1016/j.bmc.2021.116186	TMD8	1
33971490	10.1016/j.bmc.2021.116186	DOHH-2	1

Data from ChEMBL 36 via Core Engine