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Compound Detail

CHEMBL1200818

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CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200818
Phase Preclinical
Structure Type MOL
InChI Key YLXIPWWIOISBDD-NDAAPVSOSA-N
Parent Compound CHEMBL679
Active Moiety CHEMBL679
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
0.35
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NO9
MW 333.29
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.12

Activity Summary

EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter EC50 = 4000.0 nM 5.4 Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-m... 34112854

Literature References

PubMed DOI Target Context # Activities
34112854 10.1038/s41598-021-91700-7 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine