Compound Detail

CHEMBL2435605

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CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2435605
Phase	Preclinical
Structure Type	MOL
InChI Key	XLUYKDBBKIMNQG-NDXORKPFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.6

MW (Da)

3.21

ALogP

HBA

HBD

145.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.66

IC50 1 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1a CHEMBL3927	Ki	7.66	7.66	22.0	1
Unchecked CHEMBL612545	Ki	7.66	7.575	22.0	2
Unchecked CHEMBL612545	IC50	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1a	Ki	=	22.0	nM	7.66	Inhibition of SARS coronavirus 3CL-protease by fluorescence assay	23994330
Unchecked	Ki	=	22.0	nM	7.66	Inhibition of recombinant C-terminal His-tagged SARS coronavirus 1 3CL protease ...	34313428
Unchecked	Ki	=	32.1	nM	7.49	Inhibition of recombinant C-terminal His-tagged SARS coronavirus 2 3CL protease ...	34313428
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of SARS coronavirus 3CL-protease R188I mutant using H-TSAVLQSGFRK-NH2...	23994330

PubMed	DOI	Target Context	# Activities
34313428	10.1021/acs.jmedchem.1c00665	Unchecked	2
23994330	10.1016/j.ejmech.2013.07.037	Unchecked	1
23994330	10.1016/j.ejmech.2013.07.037	Replicase polyprotein 1a	1
34313428	10.1021/acs.jmedchem.1c00665	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine