Compound Detail

CHEMBL181752

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N/C(S)=N/N=C(\C=C\c1ccccc1)c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL181752
Phase	Preclinical
Structure Type	MOL
InChI Key	YCDLIADNLQNFRV-NSHOPTMOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.3

MW (Da)

4.66

ALogP

HBA

HBD

50.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cruzipain CHEMBL3563	IC50	7.52	7.52	30.0	1
Rhodesain CHEMBL4188	IC50	7.42	7.42	38.0	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.14	7.14	72.0	1
Falcipain 2 CHEMBL5800	IC50	6.33	6.33	470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cruzipain	IC50	=	30.0	nM	7.52	Inhibitory concentration against cruzain of Trypanosoma cruzi	15582423
Rhodesain	IC50	=	38.0	nM	7.42	Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience	15582423
Rhodesain	IC50	=	38.0	nM	7.42	Inhibition of Trypanosoma brucei rhodesiense rhodesain	23611656
Trypanosoma brucei rhodesiense	IC50	=	72.0	nM	7.14	Antitrypanosomal activity against Trypanosoma brucei rhodesiense	23611656
Falcipain 2	IC50	=	470.0	nM	6.33	Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2	15582423

PubMed	DOI	Target Context	# Activities
15582423	10.1016/j.bmcl.2004.10.023	Cruzipain	1
15582423	10.1016/j.bmcl.2004.10.023	Rhodesain	1
15582423	10.1016/j.bmcl.2004.10.023	Falcipain 2	1
15582423	10.1016/j.bmcl.2004.10.023	Trypanosoma cruzi	1
15582423	10.1016/j.bmcl.2004.10.023	Trypanosoma brucei rhodesiense	1
15582423	10.1016/j.bmcl.2004.10.023	Plasmodium falciparum	1
23611656	10.1021/jm301424d	Rhodesain	1
23611656	10.1021/jm301424d	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine