Compound Detail
CHEMBL219182
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Basic Information
| ChEMBL ID | CHEMBL219182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUMMPCXNEPHBNN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
18
PK Parameters
16
Publications
0
Known Names
Molecular Properties
325.4
MW (Da)
2.20
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.05
Ki 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | EC50 | 7.05 | 7.05 | 89.0 | 1 |
| D(4) dopamine receptor CHEMBL3361 | EC50 | 7.03 | 7.03 | 93.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.84 | 5.84 | 1445.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1138.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 922.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4275.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2280.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 12.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1428.97 | nM | Rattus norvegicus |
| Cmax | 1281.46 | nM | Rattus norvegicus |
| Cmax | 4357.58 | nM | Canis lupus familiaris |
| Cmax | 2028.21 | nM | Macaca mulatta |
| F | 84.0 | % | Rattus norvegicus |
| F | 68.0 | % | Rattus norvegicus |
| F | 85.0 | % | Canis lupus familiaris |
| F | 91.0 | % | Macaca mulatta |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | EC50 | = | 89.0 | nM | 7.05 | Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5... | 17149874 |
| D(4) dopamine receptor | EC50 | = | 93.0 | nM | 7.03 | Agonist activity at rat D4 receptor in HEK293 cells coexpressing G-alpha-qo5 by ... | 17149874 |
| Unchecked | EC50 | = | 160.0 | nM | 6.8 | Agonist activity at ferret D4 receptor in HEK293 cells coexpressing G-alpha-qo5 ... | 17149874 |
| D(4) dopamine receptor | Ki | = | 1445.0 | nM | 5.84 | Displacement of [3H]A369508 from human D4 receptor expressed in HEK293 cell memb... | 17149874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17149874 | 10.1021/jm060662k | Rattus norvegicus | 10 |
| 17149874 | 10.1021/jm060662k | D(4) dopamine receptor | 6 |
| 17149874 | 10.1021/jm060662k | D(2) dopamine receptor | 5 |
| 17149874 | 10.1021/jm060662k | Canis familiaris | 5 |
| 17149874 | 10.1021/jm060662k | Rhesus monkey | 4 |
| 17149874 | 10.1021/jm060662k | Unchecked | 2 |
| 17149874 | 10.1021/jm060662k | Mustela putorius furo | 2 |
| 17149874 | 10.1021/jm060662k | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 17149874 | 10.1021/jm060662k | NON-PROTEIN TARGET | 2 |
| 17149874 | 10.1021/jm060662k | D(3) dopamine receptor | 1 |
| 17149874 | 10.1021/jm060662k | Phosphodiesterase 1 | 1 |
| 17149874 | 10.1021/jm060662k | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 17149874 | 10.1021/jm060662k | Phosphodiesterase 3 | 1 |
| 17149874 | 10.1021/jm060662k | Phosphodiesterase 4 | 1 |
| 17149874 | 10.1021/jm060662k | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 17149874 | 10.1021/jm060662k | Phosphodiesterase 6 | 1 |
Data from ChEMBL 36 via Core Engine