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Compound Detail

CHEMBL2093978

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Cl.O=C(O)[C@@H]1CCC2C[C@H](C(c3ccccc3)c3ccccc3)CCN2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2093978
Phase Preclinical
Structure Type MOL
InChI Key BNYSZZHYAVPWHK-QYPVOKAHSA-N
Parent Compound CHEMBL2110030
Active Moiety CHEMBL2110030
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.39
ALogP
2
HBA
1
HBD
40.5
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 C23H28ClNO2
MW 385.94
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.13

Activity Summary

IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00268-5 Sodium- and chloride-dependent GABA transporter 1 1
- 10.1016/S0960-894X(96)00268-5 Sodium- and chloride-dependent GABA transporter 2 1
- 10.1016/S0960-894X(96)00268-5 Sodium- and chloride-dependent GABA transporter 3 1
- 10.1016/S0960-894X(96)00268-5 Sodium- and chloride-dependent betaine transporter 1

Data from ChEMBL 36 via Core Engine