Compound Detail
CHEMBL1627318
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Basic Information
| ChEMBL ID | CHEMBL1627318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWQVHTJTXLIHEO-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.3
MW (Da)
4.65
ALogP
5
HBA
2
HBD
69.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.46
EC50 1 meas. best 7.08
IC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.46 | 8.3433 | 3.5 | 3 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.08 | 7.08 | 84.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 6.66 | 6.66 | 217.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.24 | 6.24 | 581.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 3.5 | nM | 8.46 | Binding Assay: Methods for performing in vitro dopamine receptor binding studies... | - |
| D(3) dopamine receptor | Ki | = | 3.5 | nM | 8.46 | Binding Assay: Methods for performing in vitro dopamine receptor binding studies... | - |
| D(3) dopamine receptor | Ki | = | 7.71 | nM | 8.11 | Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells | 19331412 |
| D(3) dopamine receptor | EC50 | = | 84.0 | nM | 7.08 | Agonist activity at human D3 receptor expressed in HEK293 cells assessed as stim... | 19331412 |
| D(3) dopamine receptor | IC50 | = | 217.0 | nM | 6.66 | Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... | 19331412 |
| Unchecked | Ki | = | 581.0 | nM | 6.24 | Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... | 19331412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19331412 | 10.1021/jm900095y | D(3) dopamine receptor | 4 |
| 19331412 | 10.1021/jm900095y | Unchecked | 4 |
| 19331412 | 10.1021/jm900095y | D(4) dopamine receptor | 1 |
| 19331412 | 10.1021/jm900095y | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine