Compound Detail
CHEMBL301475
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O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
Basic Information
| ChEMBL ID | CHEMBL301475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFKRYMMWFODFAD-CSKARUKUSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
4.36
ALogP
5
HBA
2
HBD
91.5
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.2 | 6.2 | 631.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 3.981 | nM | 8.4 | Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in... | 10021923 |
| D(2) dopamine receptor | Ki | = | 630.96 | nM | 6.2 | Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CH... | 10021923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10021923 | 10.1016/s0960-894x(98)00699-4 | D(3) dopamine receptor | 2 |
| 10021923 | 10.1016/s0960-894x(98)00699-4 | D(2) dopamine receptor | 2 |
| 10021923 | 10.1016/s0960-894x(98)00699-4 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine