Compound Detail

CHEMBL4648047

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O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4648047
Phase	Preclinical
Structure Type	MOL
InChI Key	QVIIMXQIBJRPFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

4.44

ALogP

HBA

HBD

59.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.89	6.89	130.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.52	6.52	301.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.2	6.2	630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	130.0	nM	6.89	Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated f...	32077280
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	301.0	nM	6.52	Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues)...	32077280
Glycogen synthase kinase-3 beta	IC50	=	630.0	nM	6.2	Inhibition of recombinant human His/GST-tagged GSK3beta (2 to 433 residues) expr...	32077280

PubMed	DOI	Target Context	# Activities
32077280	10.1021/acs.jmedchem.9b01624	ADMET	3
32077280	10.1021/acs.jmedchem.9b01624	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
32077280	10.1021/acs.jmedchem.9b01624	Glycogen synthase kinase-3 beta	1
32077280	10.1021/acs.jmedchem.9b01624	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine