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Compound Detail

CHEMBL3770174

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C=CCOc1cc(F)c(Cl)cc1C1CC1CN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770174
Phase Preclinical
Structure Type MOL
InChI Key BFKVRYNWYCDLDI-UHFFFAOYSA-N
Parent Compound CHEMBL3771386
Active Moiety CHEMBL3771386
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

255.7
MW (Da)
3.11
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16Cl2FNO
MW 292.18
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.18

Activity Summary

EC50 8 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.38 6.945 41.7 4
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 6.0 5.855 1000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 42.0 nM 7.38 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 41.69 nM 7.38 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 308.0 nM 6.51 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 309.03 nM 6.51 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2B EC50 = 1001.0 nM 6.0 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 1000.0 nM 6.0 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 1957.0 nM 5.71 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 1949.84 nM 5.71 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965

Literature References

PubMed DOI Target Context # Activities
26704965 10.1021/acs.jmedchem.5b01153 5-hydroxytryptamine receptor 2C 6
26704965 10.1021/acs.jmedchem.5b01153 5-hydroxytryptamine receptor 2B 6
26704965 10.1021/acs.jmedchem.5b01153 5-hydroxytryptamine receptor 2A 6

Data from ChEMBL 36 via Core Engine