Compound Detail
CHEMBL313530
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NC[C@@H]1OC(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)Cc2c1ccc(O)c2O
Basic Information
| ChEMBL ID | CHEMBL313530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLJOSZATCBCBDR-UAKDSABFSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.26
ALogP
4
HBA
3
HBD
75.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.29
Ki 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 8.29 | 8.29 | 5.1 | 1 |
| D(1A) dopamine receptor CHEMBL265 | EC50 | 8.08 | 8.08 | 8.3 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 7.5 | 7.5 | 31.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 5.1 | nM | 8.29 | Concentration required to inhibit 50% dopamine receptor D1 activity using cell f... | 1652023 |
| D(1A) dopamine receptor | EC50 | = | 8.3 | nM | 8.08 | Inhibition of Dopamine receptor D1 activity by functional cyclase assay using ce... | 1652023 |
| D(1A) dopamine receptor | Ki | = | 31.7 | nM | 7.5 | Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay o... | 1652023 |
| D(2) dopamine receptor | Ki | = | 1290.0 | nM | 5.89 | Binding affinity using [3H]-spiperone radioligand competitive binding assay agai... | 1652023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1652023 | 10.1021/jm00112a034 | D(1A) dopamine receptor | 5 |
| 1652023 | 10.1021/jm00112a034 | D(2) dopamine receptor | 2 |
| 1652023 | 10.1021/jm00112a034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine