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Compound Detail

CHEMBL288540

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CCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288540
Phase Preclinical
Structure Type MOL
InChI Key KCQJHHZOOWJYBY-ZFWWWQNUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.46
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26F3NO3S
MW 393.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.21

Activity Summary

Ki 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.63 6.63 236.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 236.0 nM 6.63 Binding affinity for 5-hydroxytryptamine 1A receptor in rat brain tissue using [... 7530773

Literature References

PubMed DOI Target Context # Activities
7530773 10.1021/jm00001a020 Rattus norvegicus 11
7530773 10.1021/jm00001a020 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine