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Compound Detail

CHEMBL445106

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COc1cc(Br)c2c3c1C[C@H](N)C[C@@H]3CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445106
Phase Preclinical
Structure Type MOL
InChI Key CLZKGXPLDDUCQZ-RNFRBKRXSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

284.1
MW (Da)
2.21
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14BrNO2
MW 284.15
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.15

Activity Summary

Ki 10 meas. best 8.4
EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.22 7.635 6.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.89 7.255 13.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.8 6.89 16.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.59 6.585 255.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.02 6.02 960.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 EC50 5.68 5.68 2090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 4.0 nM 8.4 In vitro binding to 5-hydroxytryptamine 2C receptor using [125 I]-DOI 12877591
5-hydroxytryptamine receptor 2C Ki = 5.96 nM 8.22 Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor usin... 9622555
5-hydroxytryptamine receptor 2A Ki = 13.0 nM 7.89 Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor usin... 9622555
5-hydroxytryptamine receptor 2A Ki = 16.0 nM 7.8 In vitro binding to 5-hydroxytryptamine 2A receptor using [125 I]-DOI 12877591
5-hydroxytryptamine receptor 2C Ki = 89.6 nM 7.05 Binding ability of compound at cloned human 5-hydroxytryptamine 2C receptor usin... 9622555
5-hydroxytryptamine receptor 2A Ki = 240.0 nM 6.62 Binding ability of compound at cloned human 5-hydroxytryptamine 2A receptor usin... 9622555
5-hydroxytryptamine receptor 2B Ki = 255.0 nM 6.59 Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor usin... 9622555
5-hydroxytryptamine receptor 2B Ki = 263.0 nM 6.58 Binding ability of compound at cloned human 5-hydroxytryptamine 2B receptor usin... 9622555
5-hydroxytryptamine receptor 1A Ki = 960.0 nM 6.02 Tested in vitro for its ability to bind to 5-hydroxytryptamine 1A receptor using... 12877591
5-hydroxytryptamine receptor 2A Ki = 1050.0 nM 5.98 Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain ... 9622555
5-hydroxytryptamine receptor 2A EC50 = 2090.0 nM 5.68 Tested for its ability to activate phospholipase C by quantification of IP3 at c... 12877591

Literature References

PubMed DOI Target Context # Activities
9622555 10.1021/jm980076u Rattus norvegicus 12
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 2A 3
12877591 10.1021/jm030064v 5-hydroxytryptamine receptor 2A 2
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 2B 2
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 2C 2
12877591 10.1021/jm030064v 5-hydroxytryptamine receptor 2C 1
12877591 10.1021/jm030064v 5-hydroxytryptamine receptor 1A 1
12877591 10.1021/jm030064v Rattus norvegicus 1
9622555 10.1021/jm980076u 5-hydroxytryptamine receptor 1A 1
9622555 10.1021/jm980076u Muscarinic acetylcholine receptor M1 1
9622555 10.1021/jm980076u Muscarinic acetylcholine receptor M2 1
9622555 10.1021/jm980076u Muscarinic acetylcholine receptor M3 1
9622555 10.1021/jm980076u Muscarinic acetylcholine receptor M4 1
9622555 10.1021/jm980076u Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine