Compound Detail

CHEMBL1276973

DE-O-SULFONATED KOTALANOL

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OC[C@@H]1[C@@H](O)[C@H](O)C[S+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1276973
Name	DE-O-SULFONATED KOTALANOL
Phase	Preclinical
Structure Type	MOL
InChI Key	RCIVZPJZNIFSOZ-RDZATYDKSA-M
Parent Compound	CHEMBL1615998
Active Moiety	CHEMBL1615998

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

-5.50

ALogP

HBA

HBD

182.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.92	7.542	12.0	5
Maltase-glucoamylase CHEMBL2074	Ki	7.52	7.52	30.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	12.0	nM	7.92	Inhibition of human ntSI expressed in Drosophila S2 cells assessed as amount of ...	21669536
Unchecked	Ki	=	26.0	nM	7.58	Inhibition of mouse his-tagged ctMGAM-N2 expressed in Sf9 cells assessed as amou...	21669536
Unchecked	Ki	=	26.0	nM	7.58	Inhibition of mouse his-tagged ctSI expressed in Sf9 cells assessed as amount of...	21669536
Maltase-glucoamylase	Ki	=	30.0	nM	7.52	Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after...	20970346
Unchecked	Ki	=	30.0	nM	7.52	Inhibition of human ntMGAM expressed in Drosophila S2 cells assessed as amount o...	21669536
Unchecked	Ki	=	78.0	nM	7.11	Inhibition of mouse his-tagged ctMGAM-N20 expressed in Sf9 cells assessed as amo...	21669536

PubMed	DOI	Target Context	# Activities
21669536	10.1016/j.bmc.2011.05.033	Unchecked	9
20970346	10.1016/j.bmc.2010.09.059	Maltase-glucoamylase	1

Data from ChEMBL 36 via Core Engine