Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3769543

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(Cl)c(Cl)cc1C1CC1CN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769543
Phase Preclinical
Structure Type MOL
InChI Key YHHAEGAFEUZTKY-UHFFFAOYSA-N
Parent Compound CHEMBL3771390
Active Moiety CHEMBL3771390
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

246.1
MW (Da)
3.06
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14Cl3NO
MW 282.60
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.32

Activity Summary

EC50 10 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.01 7.935 9.7 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.68 7.3775 20.9 4
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.51 7.51 30.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 9.7 nM 8.01 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 9.772 nM 8.01 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 13.49 nM 7.87 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 14.0 nM 7.85 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2A EC50 = 21.0 nM 7.68 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2A EC50 = 20.89 nM 7.68 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 31.0 nM 7.51 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 30.9 nM 7.51 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2A EC50 = 84.0 nM 7.08 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2A EC50 = 85.11 nM 7.07 Agonist activity at recombinant human 5HT2A 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