Compound Detail

CHEMBL2070078

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CCOc1ccc2cc(-c3nn(C4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070078
Phase	Preclinical
Structure Type	MOL
InChI Key	MANXPGIJJKMIEQ-UHFFFAOYSA-N
Parent Compound	CHEMBL2078825
Active Moiety	CHEMBL2078825

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.6

MW (Da)

3.61

ALogP

HBA

HBD

108.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.37

EC50 1 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.37	7.19	4.3	2
Toxoplasma gondii CHEMBL612888	EC50	6.47	6.47	340.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.14	6.14	730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.3	nM	8.37	Inhibition of Toxoplasma gondii CDPK1 using syntide-2 peptide as substrate after...	22320388
Toxoplasma gondii	EC50	=	340.0	nM	6.47	Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer...	22320388
Proto-oncogene tyrosine-protein kinase Src	IC50	=	730.0	nM	6.14	Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phos...	22320388
Unchecked	IC50	=	980.0	nM	6.01	Inhibition of Toxoplasma gondii CDPK1 Gly128Met mutant using syntide-2 peptide a...	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