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Compound Detail

CHEMBL209893

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O=S(=O)(c1ccccc1)c1ccccc1N1CCNCC1

Basic Information

ChEMBL ID CHEMBL209893
Phase Preclinical
Structure Type MOL
InChI Key QHMSQHVDMJCBCI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
1.93
ALogP
4
HBA
1
HBD
49.4
PSA (Ų)
0.94
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 C16H18N2O2S
MW 302.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.34

Activity Summary

Ki 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16913710 10.1021/jm060469q 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine