Compound Detail
CHEMBL2326472
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Basic Information
| ChEMBL ID | CHEMBL2326472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGAPVOBBWDUNPY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.21
ALogP
6
HBA
1
HBD
60.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.06
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | % | Canis lupus familiaris |
| CL | 23.0 | % | Rattus norvegicus |
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| F | 89.0 | % | Canis lupus familiaris |
| F | 89.0 | % | Rattus norvegicus |
| T1/2 | 7.0 | hr | Canis lupus familiaris |
| T1/2 | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO ... | 23237836 |
| D(2) dopamine receptor | IC50 | = | 870.0 | nM | 6.06 | Antagonist activity at human D2 dopamine receptor expressed in CHO cell membrane... | 23237836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23237836 | 10.1016/j.bmcl.2012.11.023 | Rattus norvegicus | 8 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | D(2) dopamine receptor | 4 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | Canis familiaris | 4 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | ADMET | 2 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | Plasma | 2 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | MDCK | 2 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | No relevant target | 2 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | Nucleic Acid | 1 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | Liver microsomes | 1 |
| 23237836 | 10.1016/j.bmcl.2012.11.023 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine