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Compound Detail

CHEMBL308391

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COc1ccc(C(OCCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308391
Phase Preclinical
Structure Type MOL
InChI Key YEECPDWLBQWZKU-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
5.21
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37NO6
MW 519.64
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.45

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
8057281 10.1021/jm00041a012 Sodium- and chloride-dependent GABA transporter 1 1
8057281 10.1021/jm00041a012 Sodium- and chloride-dependent GABA transporter 2 1
8057281 10.1021/jm00041a012 Sodium- and chloride-dependent GABA transporter 3 1
8057281 10.1021/jm00041a012 Sodium- and chloride-dependent betaine transporter 1

Data from ChEMBL 36 via Core Engine