Compound Detail
CHEMBL4439544
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CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)C[C@@H]1C[C@H]1c1cccc(Cl)c1Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4439544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUJXBDJLOIDKBO-LZAGWAHOSA-N |
| Parent Compound | CHEMBL4596514 |
| Active Moiety | CHEMBL4596514 |
5
Targets
6
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
6.50
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.66
EC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.06 | 7.06 | 87.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.29 | 6.29 | 513.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.27 | 6.27 | 537.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.98 | 5.98 | 1047.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.86 | 5.86 | 1380.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 629.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 428.0 | ng.hr.mL-1 | Mus musculus |
| CL | 117.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 135.25 | nM | Mus musculus |
| F | 34.1 | % | Mus musculus |
| MRT | 3.4 | hr | Mus musculus |
| MRT | 6.0 | hr | Mus musculus |
| T1/2 | 3.12 | hr | Mus musculus |
| T1/2 | 4.11 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unkno... | 32282200 |
| D(3) dopamine receptor | EC50 | = | 87.0 | nM | 7.06 | Agonist activity at human Gi/o-coupled D3 receptor expressed in HEK293T cells as... | 32282200 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 513.0 | nM | 6.29 | Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed... | 32282200 |
| D(2) dopamine receptor | Ki | = | 537.0 | nM | 6.27 | Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably... | 32282200 |
| D(4) dopamine receptor | Ki | = | 1047.0 | nM | 5.98 | Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably... | 32282200 |
| D(1A) dopamine receptor | Ki | = | 1380.0 | nM | 5.86 | Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently exp... | 32282200 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282200 | 10.1021/acs.jmedchem.9b01835 | ADMET | 23 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(3) dopamine receptor | 4 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | Unchecked | 3 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | 5-hydroxytryptamine receptor 2C | 2 |
| 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(4) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | D(1B) dopamine receptor | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | 5-hydroxytryptamine receptor 2A | 1 |
| 32282200 | 10.1021/acs.jmedchem.9b01835 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine