Compound Detail

CHEMBL576648

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Cc1cccc(Nc2nc(C#N)nc(NC3CCCC3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL576648
Phase	Preclinical
Structure Type	MOL
InChI Key	USCRJQCEKICQHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

3.15

ALogP

HBA

HBD

86.5

PSA (Å²)

0.90

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	7.21	30.0	2
Unchecked CHEMBL612545	IC50	7.3	6.26	50.0	2
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	=	30.0	nM	7.52	Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluor...	19908842
Unchecked	IC50	=	50.0	nM	7.3	Inhibition of recombinant Trypanosoma brucei rhodesain after 5 mins by spectrofl...	19908842
Cruzipain	IC50	=	126.0	nM	6.9	Inhibition of Trypanosoma cruzi cruzain after 15 mins	19908842
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition of recombinant Trypanosoma brucei cathepsin B after 5 mins by spectro...	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