Compound Detail

CHEMBL6047364

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Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2CC1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6047364
Phase	Preclinical
Structure Type	MOL
InChI Key	SHPLGWYLKVEYNP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.8

MW (Da)

2.73

ALogP

HBA

HBD

81.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.82	7.82	15.0	2
Unchecked CHEMBL612545	IC50	7.82	7.235	15.0	4
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.13	5.13	7326.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	15.0	nM	7.82	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	15.0	nM	7.82	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	15.0	nM	7.82	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	92.0	nM	7.04	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Unchecked	IC50	=	92.0	nM	7.04	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	92.0	nM	7.04	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Tyrosine-protein kinase ABL1	IC50	=	7326.0	nM	5.13	Inhibition Assay: Inhibition of human tyrosine kinases.	-
Tyrosine-protein kinase ABL1	IC50	=	7326.0	nM	5.13	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-

Data from ChEMBL 36 via Core Engine