Compound Detail

CHEMBL5398253

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CCCCCc1cn(CCCCCN2C(=O)CN(/N=C/c3ccc([N+](=O)[O-])o3)C2=O)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5398253
Phase	Preclinical
Structure Type	MOL
InChI Key	OQZDZVIDAPLHJB-FYJGNVAPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

2.98

ALogP

HBA

HBD

140.0

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania major CHEMBL612879	IC50	5.97	5.575	1070.0	2
HEK293 CHEMBL614818	IC50	4.92	4.92	12000.0	1
THP-1 CHEMBL614245	IC50	4.16	4.16	69960.0	1
Vero CHEMBL391	IC50	4.14	4.14	72810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania major	IC50	=	1070.0	nM	5.97	Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ...	36516584
Leishmania major	IC50	=	6560.0	nM	5.18	Leishmanicidal activity against Leishmania major IR-173 amastigote infected in h...	36516584
HEK293	IC50	=	12000.0	nM	4.92	Cytotoxicity against HEK293 cells assessed as inhibition of cell growth incubate...	36516584
THP-1	IC50	=	69960.0	nM	4.16	Cytotoxicity against human THP-1 cells assessed as inhibition of cell growth inc...	36516584
Vero	IC50	=	72810.0	nM	4.14	Cytotoxicity against African green monkey Vero cells assessed as inhibition of c...	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