Compound Detail
CHEMBL3134071
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CN1CCc2cccc3c2[C@H]1Cc1ccc(OCCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCCOc2ccc4c(c2O)-c2cccc5c2[C@@H](C4)N(C)CC5)c(O)c1-3
Basic Information
| ChEMBL ID | CHEMBL3134071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NECVYMDRWRRZKX-CDKYPKJRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
955.3
MW (Da)
12.09
ALogP
8
HBA
4
HBD
123.6
PSA (Ų)
0.04
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.61
IC50 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | EC50 | 6.61 | 6.61 | 248.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | EC50 | = | 248.0 | nM | 6.61 | Agonist activity at human recombinant dopamine D2L receptor expressed in CHOFlpI... | - |
| D(2) dopamine receptor | IC50 | = | 1550.0 | nM | 5.81 | Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00154G | D(2) dopamine receptor | 4 |
Data from ChEMBL 36 via Core Engine