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Compound Detail

CHEMBL3403584

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CNCCON=C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3403584
Phase Preclinical
Structure Type MOL
InChI Key UMIKJZHWBMPRSD-UHFFFAOYSA-N
0
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.68
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.49
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 C16H18N2O
MW 254.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.07

Activity Summary

IC50 6 meas.

Literature References

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

Data from ChEMBL 36 via Core Engine