Compound Detail

CHEMBL2059166

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NCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2059166
Phase	Preclinical
Structure Type	MOL
InChI Key	LSPQVFVCYDZDQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.3

MW (Da)

2.08

ALogP

HBA

HBD

100.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.89	6.89	130.0	1
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	6.75	6.75	180.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.26	6.26	550.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	130.0	nM	6.89	Inhibition of Cryptosporidium parvum CDPK1	22795629
Calmodulin-domain protein kinase 1	IC50	=	180.0	nM	6.75	Inhibition of Toxoplasma gondii CDPK1	22795629
Tyrosine-protein kinase ABL1	IC50	=	550.0	nM	6.26	Inhibition of human ABL	22795629
Tyrosine-protein kinase ABL1	IC50	=	554.0	nM	6.26	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-

PubMed	DOI	Target Context	# Activities
22795629	10.1016/j.bmcl.2012.06.050	Calmodulin-domain protein kinase 1	1
22795629	10.1016/j.bmcl.2012.06.050	Unchecked	1
22795629	10.1016/j.bmcl.2012.06.050	Proto-oncogene tyrosine-protein kinase Src	1
22795629	10.1016/j.bmcl.2012.06.050	Tyrosine-protein kinase ABL1	1
22795629	10.1016/j.bmcl.2012.06.050	Toxoplasma gondii	1
22795629	10.1016/j.bmcl.2012.06.050	Cryptosporidium parvum	1
22795629	10.1016/j.bmcl.2012.06.050	HL-60	1
22795629	10.1016/j.bmcl.2012.06.050	ADMET	1

Data from ChEMBL 36 via Core Engine