Compound Detail

CHEMBL2070085

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CCOc1ccc2cc(-c3nn(CCC4CCNCC4)c4ncnc(N)c34)ccc2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070085
Phase	Preclinical
Structure Type	MOL
InChI Key	UXZHOXZXCWITNZ-UHFFFAOYSA-N
Parent Compound	CHEMBL2078803
Active Moiety	CHEMBL2078803

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

4.02

ALogP

HBA

HBD

90.9

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.72

EC50 1 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.72	7.27	1.9	2
Toxoplasma gondii CHEMBL612888	EC50	6.85	6.85	140.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1.9	nM	8.72	Inhibition of Toxoplasma gondii CDPK1 using syntide-2 peptide as substrate after...	22320388
Toxoplasma gondii	EC50	=	140.0	nM	6.85	Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer...	22320388
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of Toxoplasma gondii CDPK1 Gly128Met mutant using syntide-2 peptide a...	22320388
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3300.0	nM	5.48	Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phos...	22320388

PubMed	DOI	Target Context	# Activities
22320388	10.1021/jm201713h	Unchecked	2
22320388	10.1021/jm201713h	Proto-oncogene tyrosine-protein kinase Src	1
22320388	10.1021/jm201713h	Toxoplasma gondii	1

Data from ChEMBL 36 via Core Engine