Compound Detail

CHEMBL259018

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CC(C)(C)OC(=O)NCCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL259018
Phase	Preclinical
Structure Type	MOL
InChI Key	KTPSEIKHZBDCBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.3

MW (Da)

3.42

ALogP

HBA

HBD

111.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.38

EC50 1 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	5.38	5.38	4220.0	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.35	5.35	4440.0	1
Protein RecA CHEMBL1741171	EC50	5.33	5.33	4660.0	1
Cruzipain CHEMBL3563	IC50	4.02	4.02	95000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	4220.0	nM	5.38	SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ...	-
X-box-binding protein 1	IC50	=	4440.0	nM	5.35	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Protein RecA	EC50	=	4660.0	nM	5.33	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Cruzipain	IC50	=	95000.0	nM	4.02	Inhibition of cruzain	18333608

PubMed	DOI	Target Context	# Activities
18333608	10.1021/jm701500e	Unchecked	6
18333608	10.1021/jm701500e	Cruzipain	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4495564	Chymotrypsin	1
-	10.6019/EOS300041	Replicase polyprotein 1ab	1
-	10.6019/EOS300044	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine