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Compound Detail

CHEMBL4779260

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Cl.NC[C@H]1C[C@@H]1c1c(OCCF)ccc2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779260
Phase Preclinical
Structure Type MOL
InChI Key JMBNFFBZCFTGQK-XQKZEKTMSA-N
Parent Compound CHEMBL4803306
Active Moiety CHEMBL4803306
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
2.84
ALogP
3
HBA
1
HBD
48.4
PSA (Ų)
0.89
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 C14H17ClFNO2
MW 285.75
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.36

Activity Summary

EC50 10 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.23 8.5817 0.6 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.66 7.655 22.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.34 7.34 45.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.59 nM 9.23 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 0.6026 nM 9.22 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 1.202 nM 8.92 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 1.2 nM 8.92 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2A EC50 = 22.0 nM 7.66 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 22.39 nM 7.65 Agonist activity at human 5-HT2A 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 HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 25.0 nM 7.6 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 45.71 nM 7.34 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 46.0 nM 7.34 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 20
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