Compound Detail

CHEMBL227086

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Cn1c(S)nc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227086
Phase	Preclinical
Structure Type	MOL
InChI Key	CDNHLXOFELOEOL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

164.2

MW (Da)

1.86

ALogP

HBA

HBD

17.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Entamoeba histolytica CHEMBL612853	IC50	8.22	8.22	6.0	1
Giardia intestinalis CHEMBL612652	IC50	7.75	7.75	18.0	1
Proteasome subunit beta type-8 CHEMBL5620	IC50	4.03	4.03	94000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Entamoeba histolytica	IC50	=	6.026	nM	8.22	Antiamnesic activity against Entamoeba histolytica	17074492
Giardia intestinalis	IC50	=	18.0	nM	7.75	Antiparasitic activity against Giardia duodenalis IMSS:0989 after 48 hrs	22464423
Proteasome subunit beta type-8	IC50	=	94000.0	nM	4.03	Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC ...	33894528

PubMed	DOI	Target Context	# Activities
22464423	10.1016/j.ejmech.2012.03.014	No relevant target	4
22464423	10.1016/j.ejmech.2012.03.014	Caco-2	4
22464423	10.1016/j.ejmech.2012.03.014	Giardia intestinalis	2
17074492	10.1016/j.bmc.2006.10.019	Entamoeba histolytica	1
33894528	10.1016/j.ejmech.2021.113455	Proteasome subunit beta type-8	1
33894528	10.1016/j.ejmech.2021.113455	Proteasome Macropain subunit MB1	1
33894528	10.1016/j.ejmech.2021.113455	No relevant target	1

Data from ChEMBL 36 via Core Engine