Compound Detail

CHEMBL2158073

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NP(=O)(OCc1ccc([N+](=O)[O-])cn1)N(CCCl)CCCl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2158073
Phase	Preclinical
Structure Type	MOL
InChI Key	BZZDMEOSFALTOH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.1

MW (Da)

2.35

ALogP

HBA

HBD

111.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
V79 CHEMBL614074	IC50	8.05	6.085	9.0	2
Trypanosoma cruzi CHEMBL368	IC50	5.8	5.8	1600.0	1
Leishmania major CHEMBL612879	IC50	5.08	5.08	8300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
V79	IC50	=	9.0	nM	8.05	Antiproliferative activity against Chinese hamster V79 cells transfected with Es...	21620697
Trypanosoma cruzi	IC50	=	1600.0	nM	5.8	Trypanocidal activity against Trypanosoma cruzi intracellular amastigotes forms ...	21620697
Leishmania major	IC50	=	8300.0	nM	5.08	Trypanocidal activity against Leishmania major promastigote forms infected in sa...	21620697
V79	IC50	=	75000.0	nM	4.12	Antiproliferative activity against Chinese hamster V79 cells assessed as reducti...	21620697

PubMed	DOI	Target Context	# Activities
21620697	10.1016/j.bmcl.2011.05.009	V79	3
21620697	10.1016/j.bmcl.2011.05.009	SK-OV-3	3
21620697	10.1016/j.bmcl.2011.05.009	Unchecked	2
21620697	10.1016/j.bmcl.2011.05.009	Trypanosoma cruzi	1
21620697	10.1016/j.bmcl.2011.05.009	Trypanosoma brucei	1
21620697	10.1016/j.bmcl.2011.05.009	Leishmania major	1

Data from ChEMBL 36 via Core Engine