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Compound Detail

CHEMBL405620

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COc1ccc(C(OCCN2CCC=C(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405620
Phase Preclinical
Structure Type MOL
InChI Key YTEOXXBKHDDXII-UHFFFAOYSA-N
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
4.74
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33NO6
MW 503.60
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.04

Activity Summary

IC50 4 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