Compound Detail

CHEMBL1729716

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)Nc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1729716
Phase	Preclinical
Structure Type	MOL
InChI Key	VKHBANSWZNQPDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.4

MW (Da)

2.23

ALogP

HBA

HBD

81.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma cruzi CHEMBL368	IC50	5.14	5.07	7200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma cruzi	IC50	=	7200.0	nM	5.14	Anti-trypanosomal activity against Trypanosoma cruzi IRHOD/CO/2008/SN3 epimastig...	30641409
Trypanosoma cruzi	IC50	=	10100.0	nM	5.0	Anti-trypanosomal activity against Trypanosoma cruzi IRHOD/CO/2008/SN3 amastigot...	30641409

PubMed	DOI	Target Context	# Activities
30641409	10.1016/j.ejmech.2019.01.013	Unchecked	8
30641409	10.1016/j.ejmech.2019.01.013	Trypanosoma cruzi	3
24387105	10.1021/jm401508p	Aldehyde dehydrogenase X, mitochondrial	1
24387105	10.1021/jm401508p	Retinaldehyde dehydrogenase 3	1
24387105	10.1021/jm401508p	Retinal dehydrogenase 2	1
24387105	10.1021/jm401508p	Aldehyde dehydrogenase, mitochondrial	1
24387105	10.1021/jm401508p	Aldehyde dehydrogenase 1A1	1
24387105	10.1021/jm401508p	Aldehyde dehydrogenase, dimeric NADP-preferring	1
30641409	10.1016/j.ejmech.2019.01.013	Vero	1

Data from ChEMBL 36 via Core Engine