Compound Detail
CHEMBL246637
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Basic Information
| ChEMBL ID | CHEMBL246637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZIXUQBOLGXTJS-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.3
MW (Da)
4.96
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.16
EC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.16 | 8.16 | 6.9 | 2 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 7.82 | 7.82 | 15.3 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.38 | 7.38 | 41.5 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.96 | 6.96 | 111.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 6.9 | nM | 8.16 | Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... | 17095222 |
| D(2) dopamine receptor | Ki | = | 6.9 | nM | 8.16 | Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 ... | 18774793 |
| D(2) dopamine receptor | EC50 | = | 15.3 | nM | 7.82 | Antagonist activity at human dopamine D2 receptor expressed in CHO cells assesse... | 17095222 |
| D(3) dopamine receptor | EC50 | = | 41.5 | nM | 7.38 | Antagonist activity at human dopamine D3 receptor expressed in CHO cells assesse... | 17095222 |
| D(3) dopamine receptor | Ki | = | 111.0 | nM | 6.96 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 17095222 |
| D(3) dopamine receptor | Ki | = | 111.0 | nM | 6.96 | Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... | 18774793 |
| D(4) dopamine receptor | Ki | = | 1100.0 | nM | 5.96 | Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 c... | 17095222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17095222 | 10.1016/j.bmcl.2006.10.076 | D(2) dopamine receptor | 2 |
| 17095222 | 10.1016/j.bmcl.2006.10.076 | D(3) dopamine receptor | 2 |
| 17095222 | 10.1016/j.bmcl.2006.10.076 | Unchecked | 2 |
| 17095222 | 10.1016/j.bmcl.2006.10.076 | D(4) dopamine receptor | 1 |
| 18774793 | 10.1021/jm800532x | D(2) dopamine receptor | 1 |
| 18774793 | 10.1021/jm800532x | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine