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Compound Detail

CHEMBL77880

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C[C@H](N)CN1CCc2ccc3c(c21)CCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77880
Phase Preclinical
Structure Type MOL
InChI Key OBQZQQHWYDPMDY-VIFPVBQESA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
1.33
ALogP
3
HBA
1
HBD
38.5
PSA (Ų)
0.81
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 C13H18N2O
MW 218.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.17

Activity Summary

EC50 3 meas. best 8.52
Ki 3 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 8.52 8.52 3.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.35 8.35 4.5 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.06 8.06 8.7 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.31 7.31 49.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.21 7.21 62.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.95 6.95 112.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B EC50 = 3.0 nM 8.52 Functional activity against human 5-hydroxytryptamine 2B receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C EC50 = 4.5 nM 8.35 Functional activity against human 5-hydroxytryptamine 2C receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2C Ki = 8.7 nM 8.06 Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2B Ki = 49.0 nM 7.31 Affinity for human 5-hydroxytryptamine 2B receptor expressed in mammalian cell l... 15081042
5-hydroxytryptamine receptor 2A EC50 = 62.0 nM 7.21 Functional activity against human 5-hydroxytryptamine 2A receptor expressed in C... 15081042
5-hydroxytryptamine receptor 2A Ki = 112.0 nM 6.95 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
15081042 10.1016/j.bmcl.2003.05.001 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine