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Compound Detail

CHEMBL397787

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COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397787
Phase Preclinical
Structure Type MOL
InChI Key LQAVUHFNJFDFLC-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
2.20
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16O4S
MW 280.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.33

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent noradrenaline transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent dopamine transporter 2
17446076 10.1016/j.bmc.2007.03.069 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine