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Compound Detail

CHEMBL383554

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O=C(NC[C@@H]1CCN2CCC[C@@H]12)c1cccn2ccnc12

Basic Information

ChEMBL ID CHEMBL383554
Phase Preclinical
Structure Type MOL
InChI Key VOQXWJLOFPGUHP-JSGCOSHPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
1.55
ALogP
4
HBA
1
HBD
49.6
PSA (Ų)
0.93
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 C16H20N4O
MW 284.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.12

Activity Summary

Kd 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL4317
Kd 6.75 6.75 177.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Kd = 177.83 nM 6.75 Antagonism at 5HT4 receptor in rat tunica muscularis mucosa 16451077

Literature References

PubMed DOI Target Context # Activities
16451077 10.1021/jm0509501 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine