Compound Detail

CHEMBL567323

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Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567323
Phase	Preclinical
Structure Type	MOL
InChI Key	OIWZYUXHQCIFCN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

3.20

ALogP

HBA

HBD

127.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.0

EC50 2 meas. best 4.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.0	4.755	10000.0	2
Unchecked CHEMBL612545	EC50	4.55	4.47	28098.0	2
Cruzipain CHEMBL3563	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	10000.0	nM	5.0	Inhibition of Beta-lactamase AmpC by quantitative high throughput screening	19908840
Unchecked	EC50	=	28098.0	nM	4.55	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Cruzipain	IC50	=	30000.0	nM	4.52	Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim...	19908840
Unchecked	IC50	=	30800.0	nM	4.51	PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ...	-
Unchecked	EC50	=	41061.0	nM	4.39	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-

PubMed	DOI	Target Context	# Activities
19908840	10.1021/jm901070c	Cruzipain	2
19908840	10.1021/jm901070c	Unchecked	1

Data from ChEMBL 36 via Core Engine