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Compound Detail

CHEMBL3769454

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COc1ccc(Cl)c(Cl)c1C1CC1CN.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3769454
Phase Preclinical
Structure Type MOL
InChI Key JRDORSXUUGUHGN-UHFFFAOYSA-N
Parent Compound CHEMBL3771393
Active Moiety CHEMBL3771393
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
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 -0.08

Activity Summary

EC50 12 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 9.02 8.36 0.9 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.75 7.17 17.8 4
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.52 6.87 30.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 0.95 nM 9.02 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 1.096 nM 8.96 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2C EC50 = 16.6 nM 7.78 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2A EC50 = 17.78 nM 7.75 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2C EC50 = 21.0 nM 7.68 Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293... 26704965
5-hydroxytryptamine receptor 2B EC50 = 30.0 nM 7.52 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 30.2 nM 7.52 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2A EC50 = 38.0 nM 7.42 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2A EC50 = 151.36 nM 6.82 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2A EC50 = 203.0 nM 6.69 Agonist activity at recombinant human 5HT2A receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 605.0 nM 6.22 Agonist activity at recombinant human 5HT2B receptor expressed in Flp-In-293 cel... 26704965
5-hydroxytryptamine receptor 2B EC50 = 602.56 nM 6.22 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
26704965 10.1021/acs.jmedchem.5b01153 Unchecked 1
26704965 10.1021/acs.jmedchem.5b01153 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1

Data from ChEMBL 36 via Core Engine