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Compound Detail

CHEMBL4797481

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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797481
Phase Preclinical
Structure Type MOL
InChI Key NUUCRVJEHQBAKP-CNZWOIIDSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

491.7
MW (Da)
4.86
ALogP
5
HBA
3
HBD
126.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H45NO6
MW 491.67
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 1.90

Activity Summary

IC50 6 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase
CHEMBL3211
 IC50 4.92 4.92 12000.0 2
Beta-galactoside alpha-2,6-sialyltransferase 1
CHEMBL3596075
 IC50 4.8 4.785 15800.0 2
Sialyltransferase ST3Gal-I
CHEMBL4802009
 IC50 4.41 4.41 39000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase IC50 = 12000.0 nM 4.92 Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-prod... 33371679
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase IC50 = 12000.0 nM 4.92 Inhibition of rat ST3GAL3 in the presence of Galbeta1,4Glcbeta-4,5-dimethoxy-2-n... 38641151
Beta-galactoside alpha-2,6-sialyltransferase 1 IC50 = 15800.0 nM 4.8 Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-produc... 33371679
Beta-galactoside alpha-2,6-sialyltransferase 1 IC50 = 17000.0 nM 4.77 Inhibition of human ST6GAL1 in the Galbeta1,4GlcNAcbeta-4,5-dimethoxy-2-nitroben... 38641151
Sialyltransferase ST3Gal-I IC50 = 39000.0 nM 4.41 Inhibition of rat alpha-2,3-O-ST3GALI assessed as reduction in sialylated-produc... 33371679
Sialyltransferase ST3Gal-I IC50 = 39000.0 nM 4.41 Inhibition of rat ST3GAL1 in the presence of Galbeta1,3GalNAcalpha-PNP 38641151

Literature References

PubMed DOI Target Context # Activities
33371679 10.1021/acs.jmedchem.0c01477 Unchecked 2
33371679 10.1021/acs.jmedchem.0c01477 CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase 1
33371679 10.1021/acs.jmedchem.0c01477 Beta-galactoside alpha-2,6-sialyltransferase 1 1
33371679 10.1021/acs.jmedchem.0c01477 Sialyltransferase ST3Gal-I 1
38641151 10.1016/j.bmcl.2024.129760 Sialyltransferase ST3Gal-I 1
38641151 10.1016/j.bmcl.2024.129760 CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase 1
38641151 10.1016/j.bmcl.2024.129760 Beta-galactoside alpha-2,6-sialyltransferase 1 1

Data from ChEMBL 36 via Core Engine