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Compound Detail

CHEMBL537449

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COc1ccc(C(SCCN2CCC[C@@H](C(=O)O)C2)c2ccc(OC)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537449
Phase Preclinical
Structure Type MOL
InChI Key QJMZZMLPYJFNPQ-FSRHSHDFSA-N
Parent Compound CHEMBL1188827
Active Moiety CHEMBL1188827
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
4.32
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30ClNO4S
MW 452.02
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.66

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
17517506 10.1016/j.bmcl.2007.04.010 Sodium- and chloride-dependent GABA transporter 1 1

Data from ChEMBL 36 via Core Engine