Compound Detail

CHEMBL5410890

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CCCCCCc1cn(CCCN2C(=O)CN(/N=C/c3ccc([N+](=O)[O-])o3)C2=O)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5410890
Phase	Preclinical
Structure Type	MOL
InChI Key	MNIIXTNBRLYXTQ-UDWIEESQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.4

MW (Da)

2.59

ALogP

HBA

HBD

140.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania major CHEMBL612879	IC50	6.32	6.2	480.0	2
HEK293 CHEMBL614818	IC50	4.78	4.78	16500.0	1
THP-1 CHEMBL614245	IC50	4.42	4.42	38470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania major	IC50	=	480.0	nM	6.32	Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ...	36516584
Leishmania major	IC50	=	840.0	nM	6.08	Antileishmanial activity against Leishmania major IR-173 amastigote infected in ...	36516584
HEK293	IC50	=	16500.0	nM	4.78	Cytotoxicity against HEK293 cells assessed as inhibition of cell growth incubate...	36516584
THP-1	IC50	=	38470.0	nM	4.42	Cytotoxicity against human THP-1 cells assessed as inhibition of cell growth inc...	36516584

PubMed	DOI	Target Context	# Activities
36516584	10.1016/j.ejmech.2022.115012	Leishmania donovani	3
36516584	10.1016/j.ejmech.2022.115012	Leishmania major	3
36516584	10.1016/j.ejmech.2022.115012	ADMET	2
36516584	10.1016/j.ejmech.2022.115012	HEK293	1
36516584	10.1016/j.ejmech.2022.115012	Vero	1
36516584	10.1016/j.ejmech.2022.115012	THP-1	1
36516584	10.1016/j.ejmech.2022.115012	Unchecked	1

Data from ChEMBL 36 via Core Engine