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Compound Detail

CHEMBL4781163

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C=CCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781163
Phase Preclinical
Structure Type MOL
InChI Key UXEFZEYHZIIDPC-YLAFAASESA-N
Parent Compound CHEMBL4803350
Active Moiety CHEMBL4803350
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
3.62
ALogP
3
HBA
1
HBD
48.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H22ClNO2
MW 307.82
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.42

Activity Summary

EC50 8 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.65 7.5883 22.4 6
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.36 6.36 433.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 22.39 nM 7.65 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 23.0 nM 7.64 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 25.12 nM 7.6 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 25.0 nM 7.6 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 30.2 nM 7.52 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 30.0 nM 7.52 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 436.52 nM 6.36 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 433.0 nM 6.36 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356

Literature References

PubMed DOI Target Context # Activities
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2C 14
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2A 5
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2B 4
27726356 10.1021/acs.jmedchem.6b01194 Sodium-dependent dopamine transporter 1
27726356 10.1021/acs.jmedchem.6b01194 Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine