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Compound Detail

CHEMBL4645305

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COCCOc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645305
Phase Preclinical
Structure Type MOL
InChI Key KNQSTKIOHAWYMV-UHFFFAOYSA-N
2
Targets
10
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 -1.24

Activity Summary

EC50 8 meas. best 8.06
IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 8.06 7.2975 8.7 4
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 EC50 7.37 6.975 42.7 4
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 = 8.7 nM 8.06 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
Metabotropic glutamate receptor 2 EC50 = 8.71 nM 8.06 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 43.0 nM 7.37 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 42.66 nM 7.37 Positive modulator activity at human 5HT2A/mGlu2 receptor expressed in HEK293 ce... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 260.0 nM 6.58 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 263.03 nM 6.58 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361
Metabotropic glutamate receptor 2 EC50 = 290.0 nM 6.54 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
Metabotropic glutamate receptor 2 EC50 = 295.12 nM 6.53 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 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