Compound Detail

CHEMBL5179778

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179778
Phase	Preclinical
Structure Type	MOL
InChI Key	AZMUHUYPUWGKJR-IWEFOYFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

497.9

MW (Da)

1.98

ALogP

HBA

HBD

123.4

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H26ClF2N5O4
MW	497.93
Aromatic Rings	2
Heavy Atoms	34
NP-Likeness	-0.49

Activity Summary

EC50 10 meas. best 8.78

IC50 1 meas. best 8.42

Ki 1 meas. best 7.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.78	8.78	1.7	1
Replicase polyprotein 1ab CHEMBL4523582	IC50	8.42	8.42	3.8	1
Middle East respiratory syndrome-related coronavirus CHEMBL4296578	EC50	8.33	8.33	4.7	1
SARS-CoV-2 CHEMBL4303835	EC50	8.04	7.1257	9.0	7
Replicase polyprotein 1ab CHEMBL4523582	Ki	7.25	7.25	56.2	1
SARS-CoV CHEMBL4303836	EC50	7.23	7.23	59.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	9.0	%	Mus musculus
Fu	0.0015	-	Mus musculus
T1/2	48.2	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1.67	nM	8.78	Antiviral activity against HCoV-OC43 infected in HEK293T cells transfected with ...	36229406
Replicase polyprotein 1ab	IC50	=	3.8	nM	8.42	Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia...	36229406
Middle East respiratory syndrome-related coronavirus	EC50	=	4.72	nM	8.33	Antiviral activity against MERS-CoV EMC2012 infected in HEK293T cells transfecte...	36229406
SARS-CoV-2	EC50	=	9.01	nM	8.04	Antiviral activity against SARS CoV-2 omicron TY38-873 BA.1 variant infected in ...	36229406
SARS-CoV-2	EC50	=	13.8	nM	7.86	Antiviral activity against SARS CoV-2 alpha QK002 infected in HEK293T cells tran...	36229406
SARS-CoV-2	EC50	=	17.1	nM	7.77	Antiviral activity against SARS CoV-2 omicron TY38-873 BA.2 variant infected in ...	36229406
SARS-CoV-2	EC50	=	21.2	nM	7.67	Antiviral activity against wild type SARS CoV-2 infected in HEK293T cells transf...	36229406
Replicase polyprotein 1ab	Ki	=	56.2	nM	7.25	Irreversible inhibition of recombinant full length SARS-CoV-2 3CLpro expressed i...	36229406
SARS-CoV-2	EC50	=	59.0	nM	7.23	Antiviral activity against wild type SARS CoV-2 infected in Vero E6 cells transf...	36229406
SARS-CoV	EC50	=	59.3	nM	7.23	Antiviral activity against SARS CoV infected in HEK293T cells transfected with A...	36229406
SARS-CoV-2	EC50	=	737.0	nM	6.13	Antiviral activity against SARS CoV-2 delta TY11-927 infected in HEK293T cells t...	36229406
SARS-CoV-2	EC50	=	6551.0	nM	5.18	Antiviral activity against wild type SARS CoV-2 infected in Vero E6 cells transf...	36229406

Literature References

PubMed	DOI	Target Context	# Activities
36229406	10.1021/acs.jmedchem.2c01081	ADMET	9
36229406	10.1021/acs.jmedchem.2c01081	SARS-CoV-2	7
36229406	10.1021/acs.jmedchem.2c01081	Replicase polyprotein 1ab	6
36229406	10.1021/acs.jmedchem.2c01081	Cathepsin B	1
36229406	10.1021/acs.jmedchem.2c01081	Procathepsin L	1
36229406	10.1021/acs.jmedchem.2c01081	Cathepsin S	1
36229406	10.1021/acs.jmedchem.2c01081	HEK-293T	1
36229406	10.1021/acs.jmedchem.2c01081	Vero C1008	1
36229406	10.1021/acs.jmedchem.2c01081	SARS-CoV	1
36229406	10.1021/acs.jmedchem.2c01081	Middle East respiratory syndrome-related coronavirus	1
36229406	10.1021/acs.jmedchem.2c01081	Unchecked	1

Data from ChEMBL 36 via Core Engine