Compound Detail

CHEMBL4571877

Enter ChEMBL ID:

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

CC(C)(O)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4571877
Phase	Preclinical
Structure Type	MOL
InChI Key	NYCAEKAKFOSFFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

3.54

ALogP

HBA

HBD

99.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.22

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	9.0	9.0	1.0	2
Unchecked CHEMBL612545	IC50	9.0	8.85	1.0	2
Toxoplasma gondii CHEMBL612888	EC50	7.22	7.22	60.0	2
Calmodulin-domain protein kinase 1 CHEMBL1781862	EC50	6.37	6.37	430.0	1
Unchecked CHEMBL612545	EC50	5.4	5.4	4000.0	1

Parameter	Value	Units	Species
AUC	88925.4	ng.hr.mL-1	Mus musculus
AUC	65039.82	ng.hr.mL-1	Rattus norvegicus
AUC	229002.48	ng.hr.mL-1	Bos taurus
AUC	4361952.0	ng.hr.mL-1	Canis lupus familiaris
AUC	3746605.2	ng.hr.mL-1	Canis lupus familiaris
AUC	3396091.2	ng.hr.mL-1	Macaca mulatta
AUC	2231605.8	ng.hr.mL-1	Macaca mulatta
AUC	88944.87	ng.hr.mL-1	Mus musculus
CL	0.2	ml/min	Mus musculus
CL	1.283	mL.min-1.kg-1	Rattus norvegicus
CL	1.5	mL.min-1.kg-1	Canis lupus familiaris
CL	2.167	mL.min-1.kg-1	Macaca mulatta
Cmax	13000.0	nM	Mus musculus
Cmax	43000.0	nM	Mus musculus
Cmax	7900.0	nM	Bos taurus
F	66.0	%	Macaca mulatta
F	88.0	%	Canis lupus familiaris
T1/2	19.83	hr	Mus musculus
T1/2	9.6	hr	Rattus norvegicus
T1/2	23.0	hr	Bos taurus
T1/2	13.2	hr	Canis lupus familiaris
T1/2	9.6	hr	Macaca mulatta
Tmax	5.333	hr	Mus musculus
Tmax	12.0	hr	Bos taurus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	1.0	nM	9.0	Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGK...	27309760
Unchecked	IC50	=	1.0	nM	9.0	TgCDPK1 Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in e...	-
Calmodulin-domain protein kinase 1	IC50	=	1.0	nM	9.0	Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-poi...	-
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of Toxoplasma gondii CDPK1	34894691
Toxoplasma gondii	EC50	=	60.0	nM	7.22	Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr...	27309760
Toxoplasma gondii	EC50	=	60.0	nM	7.22	Antiparasitic activity against Toxoplasma gondii tachyzoites infected in human f...	34894691
Calmodulin-domain protein kinase 1	EC50	=	430.0	nM	6.37	Inhibition of wild type hemagglutinin-tagged Toxoplasma gondii RH CDPK1 assessed...	27309760
Unchecked	EC50	=	4000.0	nM	5.4	Inhibition of hemagglutinin-tagged Toxoplasma gondii CDPK1 Gly128Met mutant asse...	27309760

PubMed	DOI	Target Context	# Activities
27309760	10.1021/acs.jmedchem.6b00760	ADMET	55
27309760	10.1021/acs.jmedchem.6b00760	Toxoplasma gondii	6
27309760	10.1021/acs.jmedchem.6b00760	Unchecked	5
27309760	10.1021/acs.jmedchem.6b00760	Calmodulin-domain protein kinase 1	2
27309760	10.1021/acs.jmedchem.6b00760	Proto-oncogene tyrosine-protein kinase Src	1
27309760	10.1021/acs.jmedchem.6b00760	HepG2	1
27309760	10.1021/acs.jmedchem.6b00760	Voltage-gated inwardly rectifying potassium channel KCNH2	1
27309760	10.1021/acs.jmedchem.6b00760	No relevant target	1
34894691	10.1021/acs.jmedchem.1c01569	Unchecked	1
34894691	10.1021/acs.jmedchem.1c01569	Toxoplasma gondii	1
34894691	10.1021/acs.jmedchem.1c01569	ADMET	1
34894691	10.1021/acs.jmedchem.1c01569	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine