Compound Detail

CHEMBL5571920

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CNC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571920
Phase	Preclinical
Structure Type	MOL
InChI Key	SZZCVQIUIVSJLM-MARXPDLDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

2.22

ALogP

HBA

HBD

114.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei gambiense CHEMBL613768	EC50	7.22	7.22	60.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	EC50	6.85	6.85	140.0	1
Trypanosoma brucei brucei CHEMBL612851	EC50	6.52	6.52	300.0	1

Parameter	Value	Units	Species
T1/2	1.0	hr	Mus musculus
T1/2	0.3415	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei gambiense	EC50	=	60.0	nM	7.22	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei gambie...	37984297
Trypanosoma brucei rhodesiense	EC50	=	140.0	nM	6.85	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes...	37984297
Trypanosoma brucei brucei	EC50	=	300.0	nM	6.52	Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei...	37984297

PubMed	DOI	Target Context	# Activities
37984297	10.1016/j.ejmech.2023.115954	ADMET	5
37984297	10.1016/j.ejmech.2023.115954	Trypanosoma brucei brucei	1
37984297	10.1016/j.ejmech.2023.115954	Trypanosoma brucei gambiense	1
37984297	10.1016/j.ejmech.2023.115954	Trypanosoma brucei rhodesiense	1
37984297	10.1016/j.ejmech.2023.115954	HepG2	1
37984297	10.1016/j.ejmech.2023.115954	Unchecked	1

Data from ChEMBL 36 via Core Engine