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Compound Detail

CHEMBL4790992

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C=CCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790992
Phase Preclinical
Structure Type MOL
InChI Key CSTYJUKZFXDVEQ-IYJPBCIQSA-N
Parent Compound CHEMBL4803813
Active Moiety CHEMBL4803813
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
3.06
ALogP
3
HBA
1
HBD
48.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18ClNO2
MW 279.77
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.56

Activity Summary

EC50 10 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.28 8.0133 5.3 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.67 6.67 213.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.46 6.46 346.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 5.3 nM 8.28 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 5.37 nM 8.27 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 8.71 nM 8.06 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 8.7 nM 8.06 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 19.5 nM 7.71 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 20.0 nM 7.7 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 213.8 nM 6.67 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 213.0 nM 6.67 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 346.74 nM 6.46 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 348.0 nM 6.46 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 2B 4
27726356 10.1021/acs.jmedchem.6b01194 5-hydroxytryptamine receptor 2A 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