Compound Detail

CHEMBL2418010

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N=C(N)c1ccc(COc2cccc(C(=N)N)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2418010
Phase	Preclinical
Structure Type	MOL
InChI Key	NBSSRCDXIQXUCE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.3

MW (Da)

1.83

ALogP

HBA

HBD

109.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.55

Ki 1 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.55	7.55	28.0	1
Plasmodium falciparum CHEMBL364	IC50	6.71	6.71	195.0	1
Acrosin CHEMBL3243910	Ki	6.54	6.54	290.0	1
Leishmania donovani CHEMBL367	IC50	4.38	4.38	42100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	28.0	nM	7.55	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7...	23871911
Plasmodium falciparum	IC50	=	195.0	nM	6.71	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1	23871911
Acrosin	Ki	=	290.0	nM	6.54	Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ...	722718
Leishmania donovani	IC50	=	42100.0	nM	4.38	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	Leishmania donovani	1
23871911	10.1016/j.ejmech.2013.06.033	L6	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