Compound Detail

CHEMBL2313327

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C=CCOc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2313327
Phase	Preclinical
Structure Type	MOL
InChI Key	CIKDARDCKQUJGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.3

MW (Da)

4.02

ALogP

HBA

HBD

94.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	8.62	8.62	2.4	1
Trypanosoma brucei rhodesiense CHEMBL612348	EC50	8.54	8.54	2.9	1
Trypanosoma brucei CHEMBL612849	EC50	8.11	7.82	7.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	2.4	nM	8.62	Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei 427 ...	23281892
Trypanosoma brucei rhodesiense	EC50	=	2.9	nM	8.54	Trypanocidal activity against Trypanosoma brucei rhodesiense Z310 after 72 hrs b...	23281892
Trypanosoma brucei	EC50	=	7.8	nM	8.11	Trypanocidal activity against bloodstream form of nifurtimox-resistant Trypanoso...	23281892
Trypanosoma brucei	EC50	=	29.3	nM	7.53	Trypanocidal activity against bloodstream form of N-(4-(allyloxy)-3-(trifluorome...	23281892

PubMed	DOI	Target Context	# Activities
23281892	10.1021/jm301215e	Unchecked	3
23281892	10.1021/jm301215e	Trypanosoma brucei	2
23281892	10.1021/jm301215e	Trypanosoma brucei brucei	2
23281892	10.1021/jm301215e	Trypanosoma brucei rhodesiense	1
23281892	10.1021/jm301215e	HeLa	1

Data from ChEMBL 36 via Core Engine