Compound Detail
CHEMBL4470439
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CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1ccc(C(F)(F)F)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL4470439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPFCVRSVVBBMQM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595600 |
| Active Moiety | CHEMBL4595600 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
6.79
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.63 | 7.63 | 23.4 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.85 | 5.85 | 1423.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.66 | 5.66 | 2171.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.63 | 5.63 | 2362.0 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.11 | 5.11 | 7703.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 23.4 | nM | 7.63 | Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... | 32282200 |
| D(1A) dopamine receptor | Ki | = | 1423.0 | nM | 5.85 | Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... | 32282200 |
| D(4) dopamine receptor | Ki | = | 2171.0 | nM | 5.66 | Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... | 32282200 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 2362.0 | nM | 5.63 | Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... | 32282200 |
| D(1B) dopamine receptor | Ki | = | 7703.0 | nM | 5.11 | Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently exp... | 32282200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(1A) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(2) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(3) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(4) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(1B) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine