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Compound Detail

CHEMBL4646555

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Oc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646555
Phase Preclinical
Structure Type MOL
InChI Key QYXZTBGZHFSRNA-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.9
MW (Da)
4.42
ALogP
5
HBA
1
HBD
53.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23ClN4O
MW 382.90
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

EC50 7 meas. best 7.72
IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2
CHEMBL4630758
 EC50 7.72 6.8133 19.0 3
Metabotropic glutamate receptor 2
CHEMBL5137
 EC50 7.1 6.7275 79.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 6.14 6.14 720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 79.0 nM 7.1 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
Metabotropic glutamate receptor 2 EC50 = 79.43 nM 7.1 Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co... 32815361
Metabotropic glutamate receptor 2 EC50 = 440.0 nM 6.36 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
Metabotropic glutamate receptor 2 EC50 = 446.68 nM 6.35 Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing... 32815361
5-hydroxytryptamine receptor 2A IC50 = 720.0 nM 6.14 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A IC50 = 724.44 nM 6.14 Antagonist activity at human 5HT2A receptor expressed in HEK293 cells assessed a... 32815361
5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 EC50 = 10000.0 nM 5.0 Agonist activity at human 5HT2A/mGlu2 receptor expressed in HEK293 cells co-expr... 32815361

Literature References

PubMed DOI Target Context # Activities
32815361 10.1021/acs.jmedchem.0c01058 5-hydroxytryptamine receptor 2A/Metabotropic glutamate receptor 2 8
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