Compound Detail

CHEMBL568172

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N#Cc1nc(Nc2cc(Cl)cc(Cl)c2)nc(NC2CCCC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL568172
Phase	Preclinical
Structure Type	MOL
InChI Key	HBXAJZNNFYLNIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.2

MW (Da)

4.15

ALogP

HBA

HBD

86.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cruzipain CHEMBL3563	IC50	8.0	7.2	10.0	2
Unchecked CHEMBL612545	IC50	7.52	7.52	30.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cruzipain	IC50	=	10.0	nM	8.0	Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor...	19908842
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of recombinant Trypanosoma brucei rhodesain after 5 mins by spectrofl...	19908842
Cruzipain	IC50	=	398.0	nM	6.4	Inhibition of Trypanosoma cruzi cruzain after 15 mins	19908842
Trypanosoma brucei brucei	IC50	=	25000.0	nM	4.6	Antitrypanosomal activity against Trypanosoma brucei brucei 221 infected in huma...	19908842

PubMed	DOI	Target Context	# Activities
19908842	10.1021/jm901069a	Cruzipain	2
19908842	10.1021/jm901069a	Unchecked	2
19908842	10.1021/jm901069a	Trypanosoma cruzi	2
19908842	10.1021/jm901069a	Trypanosoma brucei brucei	1
19908842	10.1021/jm901069a	J774	1

Data from ChEMBL 36 via Core Engine