Compound Detail

CHEMBL4857509

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NC1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc6cnccc6c5)cnc4cn3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4857509
Phase	Preclinical
Structure Type	MOL
InChI Key	XEUHVTVNJONCLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.5

MW (Da)

4.17

ALogP

HBA

HBD

89.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	7.73	7.73	18.5	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	7.49	7.49	32.1	1
TMD8 CHEMBL4296503	IC50	5.12	5.12	7568.0	1
DOHH-2 CHEMBL2366181	IC50	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	18.5	nM	7.73	Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 ...	33971490
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	32.1	nM	7.49	Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 ...	33971490
TMD8	IC50	=	7568.0	nM	5.12	Antiproliferative activity against human TMD8 cells assessed as reduction in cel...	33971490
DOHH-2	IC50	=	12000.0	nM	4.92	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	1
33971490	10.1016/j.bmc.2021.116186	MAP kinase-interacting serine/threonine-protein kinase 2	1
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