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Compound Detail

CHEMBL2206440

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COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206440
Phase Preclinical
Structure Type MOL
InChI Key ICUSIXLCKGVCSQ-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

396.9
MW (Da)
4.73
ALogP
5
HBA
0
HBD
42.7
PSA (Ų)
0.62
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 C22H25ClN4O
MW 396.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

EC50 9 meas. best 8.28
IC50 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.28 7.828 5.2 5
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 EC50 7.72 7.2 19.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.89 5.89 1288.2 2
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 IC50 5.0 5.0 10000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.01 - Rattus norvegicus
Fu 0.01 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 5.2 nM 8.28 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
Metabotropic glutamate receptor 2 EC50 = 5.248 nM 8.28 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 19.0 nM 7.72 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 19.05 nM 7.72 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
Metabotropic glutamate receptor 2 EC50 = 20.0 nM 7.7 Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S... 22992024
Metabotropic glutamate receptor 2 EC50 = 35.48 nM 7.45 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
Metabotropic glutamate receptor 2 EC50 = 37.0 nM 7.43 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 210.0 nM 6.68 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 208.93 nM 6.68 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
5-hydroxytryptamine receptor 2A IC50 = 1300.0 nM 5.89 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A IC50 = 1288.25 nM 5.89 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 10000.0 nM 5.0 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells asse... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 IC50 = 10000.0 nM 5.0 Antagonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells asse... 32815361

Literature References

PubMed DOI Target Context # Activities
32815361 10.1021/acs.jmedchem.0c01058 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 10
32815361 10.1021/acs.jmedchem.0c01058 Metabotropic glutamate receptor 2 6
22992024 10.1021/jm300912k Liver microsomes 4
22992024 10.1021/jm300912k Metabotropic glutamate receptor 2 2
22992024 10.1021/jm300912k Plasma 2
32815361 10.1021/acs.jmedchem.0c01058 5-hydroxytryptamine receptor 2A 2

Data from ChEMBL 36 via Core Engine