Compound Detail

CHEMBL4079667

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Nc1ccccc1-n1sc2ccccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079667
Phase	Preclinical
Structure Type	MOL
InChI Key	PRLIOOFJTHOJPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.3

MW (Da)

2.63

ALogP

HBA

HBD

48.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	130.0	nM	6.89	Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti...	34798775

PubMed	DOI	Target Context	# Activities
28159413	10.1016/j.bmcl.2017.01.027	Staphylococcus aureus	6
28159413	10.1016/j.bmcl.2017.01.027	Escherichia coli	2
28159413	10.1016/j.bmcl.2017.01.027	Pseudomonas aeruginosa	2
28159413	10.1016/j.bmcl.2017.01.027	Klebsiella pneumoniae	2
28159413	10.1016/j.bmcl.2017.01.027	Candida albicans	2
28159413	10.1016/j.bmcl.2017.01.027	Cryptococcus neoformans	2
28159413	10.1016/j.bmcl.2017.01.027	Sporothrix schenckii	2
28159413	10.1016/j.bmcl.2017.01.027	Trichophyton mentagrophytes	2
28159413	10.1016/j.bmcl.2017.01.027	Aspergillus fumigatus	2
28159413	10.1016/j.bmcl.2017.01.027	Candida parapsilosis	2
28159413	10.1016/j.bmcl.2017.01.027	Plasmodium falciparum	1
28159413	10.1016/j.bmcl.2017.01.027	Vero C1008	1
34798775	10.1021/acs.jmedchem.1c00409	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine