Compound Detail

CHEMBL4061880

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(F)cc3C(F)(F)F)n2)ccc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061880
Phase	Preclinical
Structure Type	MOL
InChI Key	QQMRFPHRRODKOH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.4

MW (Da)

4.10

ALogP

HBA

HBD

160.6

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 5.48

IC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.89	7.89	13.0	1
Unchecked CHEMBL612545	EC50	5.48	5.48	3300.0	1

Parameter	Value	Units	Species
T1/2	0.5	hr	Rattus norvegicus
T1/2	0.5	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	13.0	nM	7.89	Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint...	29016121
Unchecked	EC50	=	3300.0	nM	5.48	Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto...	29016121

PubMed	DOI	Target Context	# Activities
29016121	10.1021/acs.jmedchem.7b00922	Unchecked	2
29016121	10.1021/acs.jmedchem.7b00922	Liver	2

Data from ChEMBL 36 via Core Engine