Compound Detail

CHEMBL145753

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Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C(C)C)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL145753
Phase	Preclinical
Structure Type	MOL
InChI Key	JSRGYHSFBFMYLG-GGHZGINBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.7

MW (Da)

3.11

ALogP

HBA

HBD

172.4

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.6

Ki 2 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human rhinovirus sp. CHEMBL612470	Ki	8.35	8.35	4.5	1
Unchecked CHEMBL612545	Ki	8.35	8.35	4.5	1
Human rhinovirus sp. CHEMBL612470	EC50	6.6	6.5133	250.0	3
rhinovirus B14 CHEMBL613759	EC50	6.47	6.47	340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human rhinovirus sp.	Ki	=	4.5	nM	8.35	Compound was evaluated for the inhibition of human rhinovirus 3C protease (3CP)	10636240
Unchecked	Ki	=	4.5	nM	8.35	Inhibition of human rhinovirus 14 3C protease	18053726
Human rhinovirus sp.	EC50	=	250.0	nM	6.6	Compound was evaluated for in vitro effective concentration against HRV serotype...	10636240
Human rhinovirus sp.	EC50	=	340.0	nM	6.47	Compound was evaluated for in vitro effective concentration against HRV serotype...	10636240
Human rhinovirus sp.	EC50	=	340.0	nM	6.47	Compound was evaluated for in vitro effective concentration against HRV serotype...	10636240
rhinovirus B14	EC50	=	340.0	nM	6.47	Antiviral activity against human rhinovirus 14	18053726

PubMed	DOI	Target Context	# Activities
10636240	10.1016/s0960-894x(99)00587-9	Human rhinovirus sp.	9
18053726	10.1016/j.bmc.2007.11.015	rhinovirus B14	1
18053726	10.1016/j.bmc.2007.11.015	Unchecked	1

Data from ChEMBL 36 via Core Engine