Compound Detail

CHEMBL2417998

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N=C(N)c1cccc(COc2c(I)cc(C(=N)N)cc2I)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2417998
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAAHTBXZLPVJBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.1

MW (Da)

3.04

ALogP

HBA

HBD

109.0

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.52

Ki 1 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	8.52	8.52	3.0	1
Plasmodium falciparum CHEMBL364	IC50	7.18	7.18	66.4	1
Acrosin CHEMBL3243910	Ki	6.72	6.72	190.0	1
Leishmania donovani CHEMBL367	IC50	5.86	5.86	1390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	3.0	nM	8.52	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7...	23871911
Plasmodium falciparum	IC50	=	66.4	nM	7.18	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1	23871911
Acrosin	Ki	=	190.0	nM	6.72	Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ...	722718
Leishmania donovani	IC50	=	1390.0	nM	5.86	Antileishmanial activity against amastigotes of Leishmania donovani MHOM/SD/62/I...	23871911

PubMed	DOI	Target Context	# Activities
23871911	10.1016/j.ejmech.2013.06.033	Unchecked	3
23871911	10.1016/j.ejmech.2013.06.033	Trypanosoma brucei rhodesiense	3
23871911	10.1016/j.ejmech.2013.06.033	L6	1
23871911	10.1016/j.ejmech.2013.06.033	Leishmania donovani	1
23871911	10.1016/j.ejmech.2013.06.033	Plasmodium falciparum	1
722718	10.1021/jm00209a008	Acrosin	1

Data from ChEMBL 36 via Core Engine