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Compound Detail

CHEMBL2331793

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CCOc1noc2c1CCNCC2

Basic Information

ChEMBL ID CHEMBL2331793
Phase Preclinical
Structure Type MOL
InChI Key CBAZYOHUXOJCOD-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
0.76
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.73
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 C9H14N2O2
MW 182.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.79

Activity Summary

EC50 4 meas. best 5.53
Ki 4 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
EC50 5.53 5.525 2951.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
EC50 5.1 5.1 7900.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
Ki 4.0 4.0 100000.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
Ki 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2C 5
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 5

Data from ChEMBL 36 via Core Engine