Compound Detail

CHEMBL2418015

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N=C(N)c1ccc(COc2ccc(C(=N)N)cc2I)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2418015
Phase	Preclinical
Structure Type	MOL
InChI Key	SGJKGZYNSKMOEM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.2

MW (Da)

2.44

ALogP

HBA

HBD

109.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.22

Ki 1 meas. best 6.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	8.22	8.22	6.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.77	7.77	17.0	1
Acrosin CHEMBL3243910	Ki	6.35	6.35	450.0	1
Leishmania donovani CHEMBL367	IC50	5.71	5.71	1940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	6.0	nM	8.22	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1	23871911
Trypanosoma brucei rhodesiense	IC50	=	17.0	nM	7.77	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7...	23871911
Acrosin	Ki	=	450.0	nM	6.35	Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as ...	722718
Leishmania donovani	IC50	=	1940.0	nM	5.71	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	2
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