Compound Detail
CHEMBL4100734
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CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCCCCCOc2ccc3c(c2)NC(=O)CC3)C1
Basic Information
| ChEMBL ID | CHEMBL4100734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNLVWUGWSPNABX-AREMUKBSSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
5.81
ALogP
6
HBA
2
HBD
77.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.24
Ki 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 6.55 | 6.55 | 284.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 6.24 | 6.0867 | 570.2 | 3 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.22 | 6.22 | 598.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 284.0 | nM | 6.55 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 570.2 | nM | 6.24 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(3) dopamine receptor | Ki | = | 598.0 | nM | 6.22 | Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 666.8 | nM | 6.18 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... | 28300398 |
| D(2) dopamine receptor | EC50 | = | 1458.8 | nM | 5.84 | Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... | 28300398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(2) dopamine receptor | 17 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | Unchecked | 1 |
| 28300398 | 10.1021/acs.jmedchem.6b01875 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine