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Compound Detail

CHEMBL4761064

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CCc1cc2c([C@H]3C[C@@H]3CN)c(OCCF)ccc2o1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4761064
Phase Preclinical
Structure Type MOL
InChI Key ODNAZUDLMTZMNY-IYJPBCIQSA-N
Parent Compound CHEMBL4803134
Active Moiety CHEMBL4803134
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.41
ALogP
3
HBA
1
HBD
48.4
PSA (Ų)
0.88
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 C16H21ClFNO2
MW 313.80
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.24

Activity Summary

EC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.96 7.545 11.0 6
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.26 6.26 549.5 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 5.66 5.66 2187.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 10.96 nM 7.96 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 11.0 nM 7.96 Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 22.0 nM 7.66 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 22.39 nM 7.65 Agonist activity at human 5-HT2C INI receptor expressed in human Flp-In-293 cell... 27726356
5-hydroxytryptamine receptor 2C EC50 = 95.5 nM 7.02 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2C EC50 = 96.0 nM 7.02 Agonist activity at human 5-HT2C INI receptor expressed in human HEK293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 549.54 nM 6.26 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2B EC50 = 550.0 nM 6.26 Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 2187.76 nM 5.66 Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells as... 27726356
5-hydroxytryptamine receptor 2A EC50 = 2210.0 nM 5.66 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 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