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Compound Detail

CHEMBL3403595

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O=C(O)CCNCCC=C1c2ccccc2CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403595
Phase Preclinical
Structure Type MOL
InChI Key YAWPAHLIAQXORU-UHFFFAOYSA-N
0
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.67
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO2
MW 321.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.18

Activity Summary

IC50 8 meas.

Literature References

PubMed DOI Target Context # Activities
25882526 10.1016/j.bmc.2015.03.060 Sodium- and chloride-dependent GABA transporter 1 2
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 2 2
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 3 2
25882526 10.1016/j.bmc.2015.03.060 GABA transporter 4 2

Data from ChEMBL 36 via Core Engine