Compound Detail

CHEMBL2070067

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Cl.Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2070067
Phase	Preclinical
Structure Type	MOL
InChI Key	PFWPFQIRLMTVCE-UHFFFAOYSA-N
Parent Compound	CHEMBL2079317
Active Moiety	CHEMBL2079317

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.0

MW (Da)

5.46

ALogP

HBA

HBD

90.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.15

EC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.15	7.52	0.7	2
Toxoplasma gondii CHEMBL612888	EC50	7.0	7.0	100.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.42	6.42	380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.7	nM	9.15	Inhibition of Toxoplasma gondii CDPK1 using syntide-2 peptide as substrate after...	22320388
Toxoplasma gondii	EC50	=	100.0	nM	7.0	Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer...	22320388
Proto-oncogene tyrosine-protein kinase Src	IC50	=	380.0	nM	6.42	Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phos...	22320388
Unchecked	IC50	=	1300.0	nM	5.89	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