Compound Detail
CHEMBL378576
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Basic Information
| ChEMBL ID | CHEMBL378576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTECTMXOGCEIFY-PTGBLXJZSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
376.9
MW (Da)
3.44
ALogP
5
HBA
0
HBD
41.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.15
EC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.15 | 7.15 | 71.2 | 1 |
| D(4) dopamine receptor CHEMBL219 | EC50 | 6.83 | 6.83 | 148.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.77 | 6.77 | 171.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 42.9 | % | Canis lupus familiaris |
| F | - | % | Rattus norvegicus |
| F | 18.6 | % | Rattus norvegicus |
| T1/2 | 6.1 | hr | Canis lupus familiaris |
| T1/2 | - | - | Rattus norvegicus |
| Vd | 3.8 | L.kg-1 | Canis lupus familiaris |
| Vd | 8.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 71.2 | nM | 7.15 | Displacement of [3H]A-369508 from human recombinant D4.4 receptor expressed in H... | 16913699 |
| D(4) dopamine receptor | EC50 | = | 148.0 | nM | 6.83 | Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR a... | 16913699 |
| D(2) dopamine receptor | Ki | = | 171.0 | nM | 6.77 | Displacement of [3H]PIPAT from human recombinant D2L receptor expressed in HEK29... | 16913699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913699 | 10.1021/jm060279f | Rattus norvegicus | 5 |
| 16913699 | 10.1021/jm060279f | D(2) dopamine receptor | 3 |
| 16913699 | 10.1021/jm060279f | Canis familiaris | 3 |
| 16913699 | 10.1021/jm060279f | D(4) dopamine receptor | 3 |
| 16913699 | 10.1021/jm060279f | Dopamine receptors; D2 & D4 | 1 |
Data from ChEMBL 36 via Core Engine