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Compound Detail

CHEMBL305275

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C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305275
Phase Preclinical
Structure Type MOL
InChI Key FKRREVSELFOLDT-SSDOTTSWSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

298.2
MW (Da)
2.21
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H16BrNO2
MW 298.18
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.52

Activity Summary

Ki 8 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.52 9.08 0.3 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.32 8.645 0.5 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.94 8.87 1.1 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 0.3 nM 9.52 Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor usin... 9622555
5-hydroxytryptamine receptor 2A Ki = 0.48 nM 9.32 Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor usin... 9622555
5-hydroxytryptamine receptor 2B Ki = 1.15 nM 8.94 Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor usin... 9622555
5-hydroxytryptamine receptor 2B Ki = 1.6 nM 8.8 Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor usin... 9622555
5-hydroxytryptamine receptor 2C Ki = 2.28 nM 8.64 Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor usin... 9622555
5-hydroxytryptamine receptor 2A Ki = 10.7 nM 7.97 Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor usin... 9622555
5-hydroxytryptamine receptor 2A Ki = 18.0 nM 7.75 Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain ... 9622555
5-hydroxytryptamine receptor 1A Ki = 4300.0 nM 5.37 Affinity at [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor in rat brain h... 9622555

Literature References

PubMed DOI Target Context # Activities
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 2A 3
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 2B 2
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 2C 2
9622555 10.1021/jm980076u Rattus norvegicus 1
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine