Compound Detail

CHEMBL5560868

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N[C@@H]1CCCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5560868
Phase	Preclinical
Structure Type	MOL
InChI Key	VQBHHVIUAXNAOC-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

4.98

ALogP

HBA

HBD

76.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 8.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	8.79	8.79	1.6	1
MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718	IC50	8.74	8.74	1.8	1
Eukaryotic translation initiation factor 4E CHEMBL4848	IC50	6.48	6.48	334.5	1
HT-29 CHEMBL384	IC50	5.7	5.7	2000.0	1
DOHH-2 CHEMBL2366181	IC50	5.68	5.68	2100.0	1
MDA-MB-231 CHEMBL400	IC50	5.6	5.6	2500.0	1
PC-3 CHEMBL390	IC50	5.36	5.36	4400.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.33	5.33	4660.0	1
TMD8 CHEMBL4296503	IC50	5.24	5.24	5800.0	1
PANC-1 CHEMBL614139	IC50	5.19	5.19	6500.0	1
A549 CHEMBL392	IC50	5.1	5.1	7900.0	1

Parameter	Value	Units	Species
T1/2	15.72	hr	Homo sapiens
T1/2	2.0	hr	Canis lupus familiaris
T1/2	2.0	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	=	1.63	nM	8.79	Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512
MAP kinase-interacting serine/threonine-protein kinase 1	IC50	=	1.8	nM	8.74	Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate ...	38564512
Eukaryotic translation initiation factor 4E	IC50	=	334.5	nM	6.48	Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incuba...	38564512
HT-29	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	38564512
DOHH-2	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human DOHH-2 cells assessed as inhibition of ...	38564512
MDA-MB-231	IC50	=	2500.0	nM	5.6	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38564512
PC-3	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human PC-3 cells assessed as inhibition of ce...	38564512
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4660.0	nM	5.33	Inhibition of hERG expressed in HEK293 cells at -80 mV holding potential by patc...	38564512
TMD8	IC50	=	5800.0	nM	5.24	Antiproliferative activity against human TMD8 cells assessed as inhibition of ce...	38564512
PANC-1	IC50	=	6500.0	nM	5.19	Antiproliferative activity against human PANC-1 cells assessed as inhibition of ...	38564512
A549	IC50	=	7900.0	nM	5.1	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	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