Compound Detail

CHEMBL5409804

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CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5409804
Phase	Preclinical
Structure Type	MOL
InChI Key	YSFRIMTVIBGECS-PXQJOHHUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.7

MW (Da)

1.35

ALogP

HBA

HBD

153.8

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 1 meas. best 6.38

IC50 1 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.3	7.3	50.0	1
Human coronavirus OC43 CHEMBL5209665	EC50	6.38	6.38	421.0	1

Parameter	Value	Units	Species
AUC	10309.82	ng.hr.mL-1	Mus musculus
CL	5.06	mL.min-1.kg-1	Mus musculus
Cmax	4800.0	nM	Mus musculus
F	30.8	%	Mus musculus
T1/2	3.27	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	50.0	nM	7.3	Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by subst...	37182612
Human coronavirus OC43	EC50	=	421.0	nM	6.38	Antiviral activity against HCoV-OC43 infected in human MRC5 cells assessed as re...	37182612

PubMed	DOI	Target Context	# Activities
37182612	10.1016/j.bmcl.2023.129324	ADMET	6
37182612	10.1016/j.bmcl.2023.129324	Replicase polyprotein 1ab	1
37182612	10.1016/j.bmcl.2023.129324	Human coronavirus OC43	1

Data from ChEMBL 36 via Core Engine