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Compound Detail

CHEMBL4078727

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O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078727
Phase Preclinical
Structure Type MOL
InChI Key LICZEOMACSFGSQ-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.10
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F3N2O
MW 362.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent betaine transporter 2
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 1 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 2 1
28991462 10.1021/acs.jmedchem.7b00924 Sodium- and chloride-dependent GABA transporter 3 1

Data from ChEMBL 36 via Core Engine