Compound Detail

CHEMBL320978

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CCC(CC)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL320978
Phase	Preclinical
Structure Type	MOL
InChI Key	DLUDMOWAEDKCDD-YNEHKIRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

283.4

MW (Da)

0.38

ALogP

HBA

HBD

104.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.96

Ki 1 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuraminidase CHEMBL2051	IC50	7.96	7.515	11.0	2
Sialidase CHEMBL5189	IC50	7.96	7.96	11.0	1
Unchecked CHEMBL612545	Ki	7.07	7.07	85.0	1
Neuraminidase CHEMBL3377	IC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuraminidase	IC50	=	11.0	nM	7.96	Inhibition of neuraminidase of influenza A	9873727
Sialidase	IC50	=	10.99	nM	7.96	Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbe...	29141777
Neuraminidase	IC50	=	85.0	nM	7.07	Inhibition of influenza A viral enzyme neuraminidase	15214773
Unchecked	Ki	=	85.0	nM	7.07	Inhibition of Influenza B virus (B/Victoria/504/2000) Neuraminidase	32539387
Neuraminidase	IC50	=	100.0	nM	7.0	Inhibition of neuraminidase of influenza B	9873727

PubMed	DOI	Target Context	# Activities
9873727	10.1016/s0960-894x(98)00587-3	Neuraminidase	2
15214773	10.1021/jm040031v	Neuraminidase	1
29141777	10.1016/j.bmcl.2017.11.003	Sialidase	1
32539387	10.1021/acs.jmedchem.0c00242	Unchecked	1

Data from ChEMBL 36 via Core Engine