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Compound Detail

CHEMBL493130

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Cl.NC[C@H]1C[C@@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493130
Phase Preclinical
Structure Type MOL
InChI Key LPQAVKPTKBXDEY-GHXDPTCOSA-N
Parent Compound CHEMBL1187196
Active Moiety CHEMBL1187196
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

165.2
MW (Da)
1.89
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.71
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 C10H13ClFN
MW 201.67
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.19

Activity Summary

Ki 6 meas. best 7.05
EC50 3 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.27 8.27 5.4 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.05 7.05 89.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.62 6.62 242.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.29 6.29 508.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.57 5.57 2710.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.56 5.56 2778.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.49 5.49 3261.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.17 5.17 6780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 5.4 nM 8.27 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2B EC50 = 21.0 nM 7.68 Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as c... 19284718
5-hydroxytryptamine receptor 2B Ki = 89.0 nM 7.05 Displacement of [3H]LSD from human 5HT2B receptor 19284718
5-hydroxytryptamine receptor 2C Ki = 242.0 nM 6.62 Displacement of [3H]mesulergine from 5HT2C receptor 19284718
5-hydroxytryptamine receptor 2A EC50 = 508.0 nM 6.29 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as c... 19284718
Sodium-dependent serotonin transporter Ki = 2710.0 nM 5.57 Displacement of [3H]citalopram from SERT 19284718
5-hydroxytryptamine receptor 2A Ki = 2778.0 nM 5.56 Displacement of [3H]ketanserin from human 5HT2A receptor 19284718
Sodium-dependent dopamine transporter Ki = 3261.0 nM 5.49 Displacement of [3H]WIN-35428 from DAT 19284718
Sodium-dependent noradrenaline transporter Ki = 6780.0 nM 5.17 Displacement of [3H]nisoxetine from NET 19284718

Literature References

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

Data from ChEMBL 36 via Core Engine