Compound Detail

CHEMBL213054

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CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213054
Phase	Preclinical
Structure Type	MOL
InChI Key	YFUZVOLEKQFVCQ-OKCRAPNYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.8

MW (Da)

3.15

ALogP

HBA

HBD

151.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.85

Ki 4 meas. best 7.28

EC50 1 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SARS-CoV-2 CHEMBL4303835	EC50	7.66	7.66	21.7	1
Replicase polyprotein 1a CHEMBL3927	Ki	7.28	7.28	53.0	1
Replicase polyprotein 1ab CHEMBL5118	Ki	7.28	7.28	53.0	1
Unchecked CHEMBL612545	Ki	7.17	7.17	68.0	1
Human coronavirus 229E CHEMBL613837	Ki	7.17	7.17	68.0	1
Human coronavirus 229E CHEMBL613837	IC50	6.85	6.85	140.0	1
MRC5 CHEMBL614181	IC50	6.85	6.85	140.0	1
Vero CHEMBL391	IC50	6.22	6.22	600.0	1
SARS-CoV CHEMBL4303836	IC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SARS-CoV-2	EC50	=	21.7	nM	7.66	Antiviral activity against SARS-CoV-2 variant Omicron BA.2 infected in African g...	37229831
Replicase polyprotein 1a	Ki	=	53.0	nM	7.28	Inhibition of SARS coronavirus 3CL protease	16884309
Replicase polyprotein 1ab	Ki	=	53.0	nM	7.28	Binding affinity to SARS-CoV-1 MPro assessed as inhibition constant	36857133
Human coronavirus 229E	Ki	=	68.0	nM	7.17	Inhibition of human coronavirus 229E 3CL protease	16884309
Unchecked	Ki	=	68.0	nM	7.17	Binding affinity to HCoV-229E MPro assessed as inhibition constant	36857133
MRC5	IC50	=	140.0	nM	6.85	Cytotoxicity against MRC5 cells infected with human coronavirus 229E	16884309
Human coronavirus 229E	IC50	=	140.0	nM	6.85	Antiviral activity against HCoV-229E infected in human MRC5 cells assessed as re...	36857133
Vero	IC50	=	600.0	nM	6.22	Cytotoxicity against VeroE6 cells infected with SARS coronavirus	16884309
SARS-CoV	IC50	=	600.0	nM	6.22	Antiviral activity against SARS-CoV-1 infected in African green monkey Vero E6 c...	36857133

PubMed	DOI	Target Context	# Activities
16884309	10.1021/jm0603926	MRC5	7
16884309	10.1021/jm0603926	SARS-CoV	6
16884309	10.1021/jm0603926	Plasma	6
16884309	10.1021/jm0603926	Mus musculus	3
16884309	10.1021/jm0603926	Vero	1
16884309	10.1021/jm0603926	Human coronavirus 229E	1
16884309	10.1021/jm0603926	Replicase polyprotein 1a	1
36857133	10.1021/acs.jmedchem.2c01229	Replicase polyprotein 1ab	1
36857133	10.1021/acs.jmedchem.2c01229	Unchecked	1
36857133	10.1021/acs.jmedchem.2c01229	SARS-CoV	1
36857133	10.1021/acs.jmedchem.2c01229	Human coronavirus 229E	1
37229831	10.1016/j.ejmech.2023.115503	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine