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Compound Detail

CHEMBL4562715

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COc1ccc(C(c2ccc(OC)cc2)[S+]([O-])Cc2csc(C3CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4562715
Phase Preclinical
Structure Type MOL
InChI Key DGIWTLGDWBRTEL-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.6
MW (Da)
5.08
ALogP
5
HBA
0
HBD
54.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO3S2
MW 413.56
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
31841637 10.1021/acs.jmedchem.9b01938 Sodium-dependent dopamine transporter 1
31841637 10.1021/acs.jmedchem.9b01938 Sodium-dependent noradrenaline transporter 1
31841637 10.1021/acs.jmedchem.9b01938 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine