Compound Detail

CHEMBL254329

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CCCCCCCCC/C=C1/CCC[C@H](O)[C@H]1NCCCCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254329
Phase	Preclinical
Structure Type	MOL
InChI Key	FLEVBVBBGZPZHJ-BURFVFRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.6

MW (Da)

6.14

ALogP

HBA

HBD

32.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	6.82	6.82	150.0	1
Leishmania donovani CHEMBL367	IC50	5.92	5.92	1200.0	1
Leishmania amazonensis CHEMBL612877	IC50	5.92	5.92	1200.0	1
Leishmania braziliensis CHEMBL612878	IC50	5.92	5.92	1200.0	1
A549 CHEMBL392	IC50	4.85	4.85	14200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	150.0	nM	6.82	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen epimastigotes after...	18024033
Leishmania braziliensis	IC50	=	1200.0	nM	5.92	Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 promas...	18024033
Leishmania amazonensis	IC50	=	1200.0	nM	5.92	Antileishmanial activity against Leishmania amazonensis IFLA/BR/67 promastigotes...	18024033
Leishmania donovani	IC50	=	1200.0	nM	5.92	Antileishmanial activity against Leishmania donovani MHOM/BR/74/PP75 promastigot...	18024033
A549	IC50	=	14200.0	nM	4.85	Antitumor activity against human A549 cells	18024033

PubMed	DOI	Target Context	# Activities
18024033	10.1016/j.bmcl.2007.10.102	Leishmania braziliensis	1
18024033	10.1016/j.bmcl.2007.10.102	Leishmania amazonensis	1
18024033	10.1016/j.bmcl.2007.10.102	Leishmania donovani	1
18024033	10.1016/j.bmcl.2007.10.102	Trypanosoma cruzi	1
18024033	10.1016/j.bmcl.2007.10.102	A549	1

Data from ChEMBL 36 via Core Engine