Compound Detail

CHEMBL3770743

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CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)cnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3770743
Phase	Preclinical
Structure Type	MOL
InChI Key	JNCYMMFOKVMRMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

2.20

ALogP

HBA

HBD

129.3

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.33

EC50 2 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.33	7.556	4.7	5
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	7.96	7.9125	11.0	4
Toxoplasma gondii CHEMBL612888	EC50	5.92	5.92	1190.0	1
Cryptosporidium parvum CHEMBL612855	EC50	5.74	5.74	1820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.7	nM	8.33	Inhibition of Cryptosporidium parvum CDPK1 assessed as reduction in ATP consumpt...	30830766
Unchecked	IC50	=	5.0	nM	8.3	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	5.0	nM	8.3	Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin...	-
Calmodulin-domain protein kinase 1	IC50	=	11.0	nM	7.96	Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-...	26693272
Calmodulin-domain protein kinase 1	IC50	=	11.0	nM	7.96	Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate a...	27780638
Calmodulin-domain protein kinase 1	IC50	=	11.0	nM	7.96	Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a lumin...	-
Calmodulin-domain protein kinase 1	IC50	=	17.0	nM	7.77	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	81.0	nM	7.09	Inhibition of recombinant Plasmodium falciparum CDPK4 expressed in Escherichia c...	27780638
Toxoplasma gondii	EC50	=	1190.0	nM	5.92	Antiprotozoan activity against Toxoplasma gondii infected in fibroblasts assesse...	26693272
Unchecked	IC50	=	1740.0	nM	5.76	Inhibition of recombinant Plasmodium falciparum CDPK1 expressed in Escherichia c...	27780638
Cryptosporidium parvum	EC50	=	1820.0	nM	5.74	Antimicrobial activity against nano-luciferase-expressing Cryptosporidium parvum...	30830766

PubMed	DOI	Target Context	# Activities
27780638	10.1016/j.bmcl.2016.10.014	Unchecked	4
27780638	10.1016/j.bmcl.2016.10.014	Plasmodium falciparum	3
30830766	10.1021/acs.jmedchem.9b00069	Unchecked	2
30830766	10.1021/acs.jmedchem.9b00069	Voltage-gated inwardly rectifying potassium channel KCNH2	2
27780638	10.1016/j.bmcl.2016.10.014	NON-PROTEIN TARGET	2
30830766	10.1021/acs.jmedchem.9b00069	No relevant target	2
30830766	10.1021/acs.jmedchem.9b00069	ADMET	2
27780638	10.1016/j.bmcl.2016.10.014	Plasmodium yoelii	1
30830766	10.1021/acs.jmedchem.9b00069	Proto-oncogene tyrosine-protein kinase Src	1
30830766	10.1021/acs.jmedchem.9b00069	Cryptosporidium parvum	1
30830766	10.1021/acs.jmedchem.9b00069	HepG2	1
27780638	10.1016/j.bmcl.2016.10.014	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26693272	10.1021/acsmedchemlett.5b00319	Calmodulin-domain protein kinase 1	1
27780638	10.1016/j.bmcl.2016.10.014	Proto-oncogene tyrosine-protein kinase Src	1
27780638	10.1016/j.bmcl.2016.10.014	Calmodulin-domain protein kinase 1	1
26693272	10.1021/acsmedchemlett.5b00319	Toxoplasma gondii	1
26693272	10.1021/acsmedchemlett.5b00319	ADMET	1
26693272	10.1021/acsmedchemlett.5b00319	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine