Compound Detail

CHEMBL4778413

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CNc1ncc2cc3cnccc3c([N+](=O)[O-])c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4778413
Phase	Preclinical
Structure Type	MOL
InChI Key	WJQCMHKMNXKJQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

255.2

MW (Da)

2.13

ALogP

HBA

HBD

93.8

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.75	7.75	18.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	IC50	=	18.0	nM	7.75	Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as...	30731399

PubMed	DOI	Target Context	# Activities
30731399	10.1016/j.ejmech.2019.01.052	Dual specificity protein kinase CLK1	3
30731399	10.1016/j.ejmech.2019.01.052	Cyclin-dependent kinase 5/CDK5 activator 1	2
30731399	10.1016/j.ejmech.2019.01.052	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
30731399	10.1016/j.ejmech.2019.01.052	Unchecked	2
30731399	10.1016/j.ejmech.2019.01.052	Glycogen synthase kinase-3	2
30731399	10.1016/j.ejmech.2019.01.052	TERT-RPE1	1
30731399	10.1016/j.ejmech.2019.01.052	HCT-116	1
30731399	10.1016/j.ejmech.2019.01.052	MDA-MB-231	1
30731399	10.1016/j.ejmech.2019.01.052	SH-SY5Y	1
30731399	10.1016/j.ejmech.2019.01.052	U2OS	1
36580731	10.1016/j.ejmech.2022.115019	Unchecked	1

Data from ChEMBL 36 via Core Engine