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Compound Detail

CHEMBL4646835

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COc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646835
Phase Preclinical
Structure Type MOL
InChI Key YGCFJWJCTHLYIF-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
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 Unknown
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 -1.17

Activity Summary

EC50 8 meas. best 8.0
IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.0 7.4 9.9 4
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 EC50 7.6 7.1825 25.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.39 5.385 4100.0 2
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metabotropic glutamate receptor 2 EC50 = 9.9 nM 8.0 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
Metabotropic glutamate receptor 2 EC50 = 10.0 nM 8.0 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 25.0 nM 7.6 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 25.12 nM 7.6 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
Metabotropic glutamate receptor 2 EC50 = 158.49 nM 6.8 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
Metabotropic glutamate receptor 2 EC50 = 160.0 nM 6.8 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 170.0 nM 6.77 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 173.78 nM 6.76 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
5-hydroxytryptamine receptor 2A IC50 = 4100.0 nM 5.39 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A IC50 = 4168.69 nM 5.38 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
32815361 10.1021/acs.jmedchem.0c01058 5-hydroxytryptamine receptor 2A 2

Data from ChEMBL 36 via Core Engine