Compound Detail
CHEMBL179757
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Basic Information
| ChEMBL ID | CHEMBL179757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIVKVDKAEVGINM-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
413.6
MW (Da)
4.49
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.75 | 7.37 | 18.0 | 3 |
| D(1B) dopamine receptor CHEMBL2281 | Ki | 6.1 | 6.1 | 791.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.1 | 5.95 | 791.0 | 2 |
| D(4) dopamine receptor CHEMBL3361 | Ki | 5.8 | 5.8 | 1570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 18.0 | nM | 7.75 | Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen... | 15745825 |
| D(3) dopamine receptor | Ki | = | 18.0 | nM | 7.75 | Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral stri... | 15857123 |
| D(3) dopamine receptor | Ki | = | 244.0 | nM | 6.61 | Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-lik... | 16290142 |
| Unchecked | Ki | = | 791.0 | nM | 6.1 | Binding affinity for D1-like [3H]-SCH- 23390 receptor was determined using cauda... | 15745825 |
| D(1B) dopamine receptor | Ki | = | 791.0 | nM | 6.1 | Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain | 15857123 |
| Unchecked | Ki | = | 1568.0 | nM | 5.8 | Binding affinity for D2-like [3H]spiperone receptor was determined using caudate... | 15745825 |
| D(4) dopamine receptor | Ki | = | 1570.0 | nM | 5.8 | Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-... | 15857123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745825 | 10.1016/j.bmcl.2005.01.037 | Unchecked | 4 |
| 16290142 | 10.1016/j.bmcl.2005.09.053 | Unchecked | 4 |
| 15857123 | 10.1021/jm049031l | Unchecked | 2 |
| 15745825 | 10.1016/j.bmcl.2005.01.037 | D(3) dopamine receptor | 1 |
| 15857123 | 10.1021/jm049031l | D(1B) dopamine receptor | 1 |
| 15857123 | 10.1021/jm049031l | D(4) dopamine receptor | 1 |
| 15857123 | 10.1021/jm049031l | D(3) dopamine receptor | 1 |
| 16290142 | 10.1016/j.bmcl.2005.09.053 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine