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Compound Detail

CHEMBL279823

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CN1CCC(OC(=O)c2cccc3[nH]cnc23)CC1

Basic Information

ChEMBL ID CHEMBL279823
Phase Preclinical
Structure Type MOL
InChI Key GVHZBCMYHZGMMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
1.81
ALogP
4
HBA
1
HBD
58.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17N3O2
MW 259.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.52

Activity Summary

Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 4
CHEMBL4317
Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 4 Ki = 10000.0 nM 5.0 pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane 11597405

Literature References

PubMed DOI Target Context # Activities
11597405 10.1016/s0960-894x(01)00517-0 5-hydroxytryptamine receptor 4 2
- 10.1016/0960-894X(96)00200-4 Serotonin 3 (5-HT3) receptor 1
- 10.1016/0960-894X(96)00200-4 5-hydroxytryptamine receptor 4 1
12383006 10.1021/jm020807x 5-hydroxytryptamine receptor 4 1

Data from ChEMBL 36 via Core Engine