Compound Detail

CHEMBL1098729

ISONEORAUTENOL

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CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1c2ccc(O)cc2OC[C@@H]31

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098729
Name	ISONEORAUTENOL
Phase	Preclinical
Structure Type	MOL
InChI Key	WTKJOOHYNMPGLE-KXBFYZLASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

4.19

ALogP

HBA

HBD

47.9

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.85

EC50 1 meas. best 4.39

Ki 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sialidase CHEMBL5189	Ki	4.96	4.96	10960.0	1
Sialidase CHEMBL5189	IC50	4.85	4.85	14120.0	1
Unchecked CHEMBL612545	EC50	4.39	4.39	40700.0	1
Sialidase CHEMBL1075100	IC50	4.19	4.19	64750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sialidase	Ki	=	10960.0	nM	4.96	Noncompetitive inhibition of Clostridium perfringens neuraminidase	20363636
Sialidase	IC50	=	14120.0	nM	4.85	Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-...	20363636
Unchecked	EC50	=	40700.0	nM	4.39	Positive allosteric modulation of rat alpha1beta2gamma2S GABAA receptor expresse...	24571311
Sialidase	IC50	=	64750.0	nM	4.19	Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ...	20363636

PubMed	DOI	Target Context	# Activities
20363636	10.1016/j.bmc.2010.03.005	Sialidase	11
24571311	10.1021/np500016z	Unchecked	5

Data from ChEMBL 36 via Core Engine