Compound Detail
CHEMBL2206264
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CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
Basic Information
| ChEMBL ID | CHEMBL2206264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAUOEZQOXBUMAX-CONSDPRKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.8
MW (Da)
7.67
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.28
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | EC50 | 9.28 | 9.28 | 0.5 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | EC50 | = | 0.53 | nM | 9.28 | Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by ... | 23275802 |
| D(3) dopamine receptor | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in ... | 23275802 |
| D(2) dopamine receptor | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by ... | 23275802 |
| D(2) dopamine receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in... | 23275802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23275802 | 10.1021/ml3002117 | D(2) dopamine receptor | 5 |
| 23275802 | 10.1021/ml3002117 | D(3) dopamine receptor | 3 |
| 23275802 | 10.1021/ml3002117 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine