Compound Detail
CHEMBL5398100
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O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)N1CCc2ncccc2C1
Basic Information
| ChEMBL ID | CHEMBL5398100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULQCYDXROAATLP-AQYVVDRMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
5.23
ALogP
4
HBA
1
HBD
51.7
PSA (Ų)
0.59
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.73 | 8.73 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.36 | nM | 9.44 | Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... | 36661568 |
| D(2) dopamine receptor | Ki | = | 1.86 | nM | 8.73 | Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... | 36661568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36661568 | 10.1021/acs.jmedchem.2c01624 | D(2) dopamine receptor | 1 |
| 36661568 | 10.1021/acs.jmedchem.2c01624 | D(3) dopamine receptor | 1 |
| 36661568 | 10.1021/acs.jmedchem.2c01624 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine