Compound Detail

CHEMBL403416

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CCCCCCCCCCCCC/C=C1/CCC[C@@H]2[C@H]1N2Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL403416
Phase	Preclinical
Structure Type	MOL
InChI Key	RUCDWMJXGOHTDZ-OITHXNHYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.6

MW (Da)

8.05

ALogP

HBA

HBD

3.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania amazonensis CHEMBL612877	IC50	4.79	4.79	16200.0	1
Leishmania braziliensis CHEMBL612878	IC50	4.79	4.79	16200.0	1
Leishmania donovani CHEMBL367	IC50	4.7	4.7	19900.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	16200.0	nM	4.79	Antileishmanial activity against Leishmania amazonensis IFLA/BR/67 promastigotes...	18024033
Leishmania braziliensis	IC50	=	16200.0	nM	4.79	Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 promas...	18024033
Leishmania donovani	IC50	=	19900.0	nM	4.7	Antileishmanial activity against Leishmania donovani MHOM/BR/74/PP75 promastigot...	18024033
Trypanosoma cruzi	IC50	=	31000.0	nM	4.51	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen epimastigotes after...	18024033

PubMed	DOI	Target Context	# Activities
18024033	10.1016/j.bmcl.2007.10.102	Leishmania amazonensis	1
18024033	10.1016/j.bmcl.2007.10.102	Leishmania braziliensis	1
18024033	10.1016/j.bmcl.2007.10.102	Leishmania donovani	1
18024033	10.1016/j.bmcl.2007.10.102	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine