Compound Detail

CHEMBL5557794

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CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5557794
Phase	Preclinical
Structure Type	MOL
InChI Key	JMOODDNVNBVCOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

5.58

ALogP

HBA

HBD

54.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.89	8.89	1.3	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	8.28	8.28	5.3	1
Eukaryotic translation initiation factor 4E CHEMBL4848	IC50	6.89	6.89	128.9	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.99	5.99	1030.0	1
HT-29 CHEMBL384	IC50	5.75	5.75	1800.0	1
PANC-1 CHEMBL614139	IC50	5.7	5.7	2000.0	1
PC-3 CHEMBL390	IC50	5.58	5.58	2600.0	1
TMD8 CHEMBL4296503	IC50	5.18	5.18	6600.0	1
MDA-MB-231 CHEMBL400	IC50	5.09	5.09	8100.0	1
A549 CHEMBL392	IC50	5.0	5.0	9900.0	1
DOHH-2 CHEMBL2366181	IC50	4.89	4.89	13000.0	1

Parameter	Value	Units	Species
T1/2	0.9867	hr	Homo sapiens
T1/2	0.685	hr	Canis lupus familiaris
T1/2	0.4567	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	=	1.3	nM	8.89	Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	5.3	nM	8.28	Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512
Eukaryotic translation initiation factor 4E	IC50	=	128.9	nM	6.89	Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba...	38564512
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1030.0	nM	5.99	Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by patc...	38564512
HT-29	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	38564512
PANC-1	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human PANC-1 cells assessed as inhibition of ...	38564512
PC-3	IC50	=	2600.0	nM	5.58	Antiproliferative activity against human PC-3 cells assessed as inhibition of ce...	38564512
TMD8	IC50	=	6600.0	nM	5.18	Antiproliferative activity against human TMD8 cells assessed as inhibition of ce...	38564512
MDA-MB-231	IC50	=	8100.0	nM	5.09	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38564512
A549	IC50	=	9900.0	nM	5.0	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	38564512
DOHH-2	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ...	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
38564512	10.1021/acs.jmedchem.3c02008	Eukaryotic translation initiation factor 4E	1
38564512	10.1021/acs.jmedchem.3c02008	TMD8	1
38564512	10.1021/acs.jmedchem.3c02008	DOHH-2	1
38564512	10.1021/acs.jmedchem.3c02008	HT-29	1
38564512	10.1021/acs.jmedchem.3c02008	PC-3	1
38564512	10.1021/acs.jmedchem.3c02008	A549	1
38564512	10.1021/acs.jmedchem.3c02008	PANC-1	1
38564512	10.1021/acs.jmedchem.3c02008	MDA-MB-231	1
38564512	10.1021/acs.jmedchem.3c02008	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine