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Compound Detail

CHEMBL467736

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Cl.NC[C@H]1C[C@@H]1c1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467736
Phase Preclinical
Structure Type MOL
InChI Key SYDKDXKLTMXNAA-JXLXBRSFSA-N
Parent Compound CHEMBL1186509
Active Moiety CHEMBL1186509
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

226.1
MW (Da)
2.51
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.82
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 C10H13BrClN
MW 262.58
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.24

Activity Summary

Ki 6 meas. best 7.8
EC50 3 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.11 9.11 0.8 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.18 7.18 66.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.17 7.17 67.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.61 6.61 246.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.67 5.67 2115.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.47 5.47 3404.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.42 5.42 3824.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.78 nM 9.11 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2B EC50 = 13.0 nM 7.89 Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2B Ki = 16.0 nM 7.8 Displacement of [3H]LSD from human 5HT2B receptor 19284718
5-hydroxytryptamine receptor 2C Ki = 66.0 nM 7.18 Displacement of [3H]mesulergine from 5HT2C receptor 19284718
5-hydroxytryptamine receptor 2A EC50 = 67.0 nM 7.17 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2A Ki = 246.0 nM 6.61 Displacement of [3H]ketanserin from human 5HT2A receptor 19284718
Sodium-dependent dopamine transporter Ki = 2115.0 nM 5.67 Displacement of [3H]WIN-35428 from DAT 19284718
Sodium-dependent noradrenaline transporter Ki = 3404.0 nM 5.47 Displacement of [3H]nisoxetine from NET 19284718
Sodium-dependent serotonin transporter Ki = 3824.0 nM 5.42 Displacement of [3H]citalopram from SERT 19284718

Literature References

PubMed DOI Target Context # Activities
19284718 10.1021/jm801354e 5-hydroxytryptamine receptor 2A 3
19284718 10.1021/jm801354e 5-hydroxytryptamine receptor 2B 3
19284718 10.1021/jm801354e 5-hydroxytryptamine receptor 2C 3
19284718 10.1021/jm801354e Unchecked 3
19284718 10.1021/jm801354e Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
19284718 10.1021/jm801354e Sodium-dependent dopamine transporter 1
19284718 10.1021/jm801354e Sodium-dependent noradrenaline transporter 1
19284718 10.1021/jm801354e Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine