Compound Detail

CHEMBL252908

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CCCCCCCCCCCCC/C=C1/CCC[C@@H](NCc2ccccc2)[C@@H]1NCCCCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL252908
Phase	Preclinical
Structure Type	MOL
InChI Key	PACOFCVKAIWBRF-CJYIROQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.8

MW (Da)

9.49

ALogP

HBA

HBD

24.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania braziliensis CHEMBL612878	IC50	4.97	4.97	10800.0	1
Leishmania donovani CHEMBL367	IC50	4.89	4.89	13000.0	1
Leishmania amazonensis CHEMBL612877	IC50	4.81	4.81	15500.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.01	4.01	98000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania braziliensis	IC50	=	10800.0	nM	4.97	Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 promas...	18024033
Leishmania donovani	IC50	=	13000.0	nM	4.89	Antileishmanial activity against Leishmania donovani MHOM/BR/74/PP75 promastigot...	18024033
Leishmania amazonensis	IC50	=	15500.0	nM	4.81	Antileishmanial activity against Leishmania amazonensis IFLA/BR/67 promastigotes...	18024033
Trypanosoma cruzi	IC50	=	98000.0	nM	4.01	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