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Compound Detail

CHEMBL4643961

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COCCOc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643961
Phase Preclinical
Structure Type MOL
InChI Key PANKOZQZUGXYCW-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.0
MW (Da)
4.74
ALogP
6
HBA
0
HBD
51.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29ClN4O2
MW 440.98
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

EC50 8 meas. best 8.05
IC50 4 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.05 7.36 9.0 4
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 EC50 7.51 7.215 30.9 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.41 5.405 3900.0 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 = 9.0 nM 8.05 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
Metabotropic glutamate receptor 2 EC50 = 9.12 nM 8.04 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 31.0 nM 7.51 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 30.9 nM 7.51 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 120.0 nM 6.92 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 120.23 nM 6.92 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
Metabotropic glutamate receptor 2 EC50 = 210.0 nM 6.68 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
Metabotropic glutamate receptor 2 EC50 = 213.8 nM 6.67 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
5-hydroxytryptamine receptor 2A IC50 = 3900.0 nM 5.41 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A IC50 = 3981.07 nM 5.4 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