Compound Detail
CHEMBL599135
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CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(/C=N/OCc4ccccc4)c3CC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL599135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUNGHULYKDVTOC-JJQUOXMWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.0
MW (Da)
5.53
ALogP
4
HBA
1
HBD
45.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.16 | 7.16 | 69.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.08 | 5.08 | 8344.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]SCh23390 from dopamine D1 receptor expressed in mouse LTK ce... | 20064718 |
| D(1B) dopamine receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of radioligand from dopamine D5 receptor expressed in mouse LTK cel... | 20064718 |
| D(2) dopamine receptor | Ki | = | 69.0 | nM | 7.16 | Displacement of [3H]methylspiperon from dopamine D2 receptor expressed in mouse ... | 20064718 |
| D(4) dopamine receptor | Ki | = | 8344.0 | nM | 5.08 | Displacement of radioligand from dopamine D4 receptor expressed in mouse LTK cel... | 20064718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20064718 | 10.1016/j.bmcl.2009.12.094 | D(1A) dopamine receptor | 1 |
| 20064718 | 10.1016/j.bmcl.2009.12.094 | D(1B) dopamine receptor | 1 |
| 20064718 | 10.1016/j.bmcl.2009.12.094 | D(2) dopamine receptor | 1 |
| 20064718 | 10.1016/j.bmcl.2009.12.094 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine