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Compound Detail

CHEMBL4752976

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Cl.NC[C@H]1C[C@@H]1c1c(OCCF)ccc2c1CCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752976
Phase Preclinical
Structure Type MOL
InChI Key WGICPLUIQIXVNT-XQKZEKTMSA-N
Parent Compound CHEMBL4802794
Active Moiety CHEMBL4802794
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.03
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.87
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 C14H19ClFNO2
MW 287.76
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.27

Activity Summary

EC50 8 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.39 7.0067 40.7 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 5.63 5.63 2320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 40.74 nM 7.39 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 41.0 nM 7.39 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 73.0 nM 7.14 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 74.13 nM 7.13 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 318.0 nM 6.5 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 323.59 nM 6.49 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 2344.23 nM 5.63 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 2320.0 nM 5.63 Agonist activity at human 5-HT2A 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 5
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