Compound Detail

CHEMBL3629696

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CC(=O)NC[C@@H]1CCC(OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(P(=O)([O-])[O-])[C@H]1OCc1ccccc1.[Na+].[Na+].[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3629696
Phase	Preclinical
Structure Type	MOL
InChI Key	URQOEXYFGCDCTI-JIASGISESA-K
Parent Compound	CHEMBL3629861
Active Moiety	CHEMBL3629861

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

648.5

MW (Da)

-0.42

ALogP

HBA

HBD

262.2

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075	Ki	7.55	6.935	28.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactoside alpha-2,6-sialyltransferase 1	Ki	=	28.0	nM	7.55	Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitr...	26406919
Beta-galactoside alpha-2,6-sialyltransferase 1	Ki	=	28.0	nM	7.55	Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residu...	28165727
Beta-galactoside alpha-2,6-sialyltransferase 1	Ki	=	477.0	nM	6.32	Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitr...	26406919
Beta-galactoside alpha-2,6-sialyltransferase 1	Ki	=	477.0	nM	6.32	Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residu...	28165727

PubMed	DOI	Target Context	# Activities
26406919	10.1021/acs.jmedchem.5b01181	Beta-galactoside alpha-2,6-sialyltransferase 1	6
28165727	10.1021/acs.jmedchem.6b01644	Beta-galactoside alpha-2,6-sialyltransferase 1	4

Data from ChEMBL 36 via Core Engine