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Compound Detail

CHEMBL80482

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C[C@H](N)CN1CCc2ccc3c(c21)CCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL80482
Phase Preclinical
Structure Type MOL
InChI Key LCJLJRDYLZEDEL-JTQLQIEISA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
1.72
ALogP
3
HBA
1
HBD
38.5
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 C14H20N2O
MW 232.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.28

Activity Summary

EC50 3 meas. best 7.55
Ki 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.55 7.55 28.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.44 7.44 36.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.42 7.42 38.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.9 6.9 125.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.45 6.45 355.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.4 6.4 395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 28.0 nM 7.55 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B EC50 = 36.0 nM 7.44 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C Ki = 38.0 nM 7.42 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 125.0 nM 6.9 Functional activity against human 5-hydroxytryptamine 2A receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2B Ki = 355.0 nM 6.45 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A Ki = 395.0 nM 6.4 Affinity for human 5-hydroxytryptamine 2A receptor expressed in mammalian cell l... 15081042

Literature References

PubMed DOI Target Context # Activities
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2A 3
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2B 3
15081042 10.1016/j.bmcl.2003.05.001 5-hydroxytryptamine receptor 2C 3

Data from ChEMBL 36 via Core Engine