Compound Detail

CHEMBL5631306

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CC(C)(C)CC(=O)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5631306
Phase	Preclinical
Structure Type	MOL
InChI Key	CJQCZRWUHUCVFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

1.69

ALogP

HBA

HBD

104.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.28

IC50 2 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Replicase polyprotein 1ab CHEMBL4523582	IC50	7.28	6.525	53.0	2
SARS-CoV-2 CHEMBL4303835	EC50	6.28	5.6	530.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Replicase polyprotein 1ab	IC50	=	53.0	nM	7.28	Inhibition of recombinant full length SARS-CoV-2 main protease expressed in Esch...	37633203
SARS-CoV-2	EC50	=	530.0	nM	6.28	Antiviral activity against SARS-CoV-2 (nCoV-2019BetaCoV/Wuhan/WIV04/2019) infect...	37633203
Replicase polyprotein 1ab	IC50	=	1700.0	nM	5.77	Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main prot...	37633203
SARS-CoV-2	EC50	=	12000.0	nM	4.92	Antiviral activity against SARS CoV-2 (hCoV-19/Korea/KCDC06/2020) infected in hu...	37633203

PubMed	DOI	Target Context	# Activities
37633203	10.1016/j.ejmech.2023.115720	SARS-CoV-2	2
37633203	10.1016/j.ejmech.2023.115720	Replicase polyprotein 1ab	2
37633203	10.1016/j.ejmech.2023.115720	Calu-3	1
37633203	10.1016/j.ejmech.2023.115720	ADMET	1

Data from ChEMBL 36 via Core Engine