Compound Detail
CHEMBL3085821
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Basic Information
| ChEMBL ID | CHEMBL3085821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDQCWGIXZGDJNL-IYARVYRRSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.59
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.05
Ki 3 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.09 | 7.745 | 8.2 | 2 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.05 | 7.945 | 9.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.13 | nM | 8.67 | Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... | 36661568 |
| D(2) dopamine receptor | Ki | = | 8.2 | nM | 8.09 | Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... | 36661568 |
| D(2) dopamine receptor | EC50 | = | 9.0 | nM | 8.05 | Partial agonist activity at D2L receptor (unknown origin) expressed in human HTL... | 30964661 |
| D(2) dopamine receptor | EC50 | = | 9.12 | nM | 8.04 | Partial agonist activity at D2L receptor (unknown origin) expressed in human HTL... | 30964661 |
| D(2) dopamine receptor | EC50 | = | 14.0 | nM | 7.85 | Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells as... | 30964661 |
| D(2) dopamine receptor | EC50 | = | 14.45 | nM | 7.84 | Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells as... | 30964661 |
| D(2) dopamine receptor | Ki | = | 39.81 | nM | 7.4 | Displacement of [3H]-spiperone from human dopamine D2L receptor expressed in CHO... | 24138311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964661 | 10.1021/acs.jmedchem.9b00508 | D(2) dopamine receptor | 7 |
| 24138311 | 10.1021/jm401318w | D(2) dopamine receptor | 3 |
| 30964661 | 10.1021/acs.jmedchem.9b00508 | Unchecked | 1 |
| 36661568 | 10.1021/acs.jmedchem.2c01624 | D(2) dopamine receptor | 1 |
| 36661568 | 10.1021/acs.jmedchem.2c01624 | D(3) dopamine receptor | 1 |
| 36661568 | 10.1021/acs.jmedchem.2c01624 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine