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Compound Detail

CHEMBL537671

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Cc1ccccc1C(SCCN1CCC[C@@H](C(=O)O)C1)c1cccc(C)c1C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537671
Phase Preclinical
Structure Type MOL
InChI Key FTBPRANMWRELGR-VAQOXHRHSA-N
Parent Compound CHEMBL1188919
Active Moiety CHEMBL1188919
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.6
MW (Da)
5.23
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.69
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32ClNO2S
MW 434.05
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.78

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