Compound Detail
CHEMBL5435602
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Basic Information
| ChEMBL ID | CHEMBL5435602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGGURFWLEHSLEY-SFHVURJKSA-N |
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
4.70
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.97
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 6.97 | 6.355 | 107.0 | 4 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.24 | 6.24 | 576.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 180.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.03167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 6.5 | nM | 8.19 | Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibi... | 37421373 |
| D(1A) dopamine receptor | IC50 | = | 107.0 | nM | 6.97 | Antagonist activity at human dopamine D1 receptor expressed in HEK-T cells asses... | 37421373 |
| D(1A) dopamine receptor | IC50 | = | 107.0 | nM | 6.97 | Agonist activity at D1 receptor (unknown origin) expressed in CHO cells assessed... | 39038276 |
| D(3) dopamine receptor | Ki | = | 576.0 | nM | 6.24 | Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed a... | 37421373 |
| D(1A) dopamine receptor | IC50 | = | 1819.0 | nM | 5.74 | Antagonist activity at N-terminal Flag epitope tagged human dopamine D1 receptor... | 37421373 |
| D(1A) dopamine receptor | IC50 | = | 1819.0 | nM | 5.74 | Agonist activity at D1 receptor (unknown origin) expressed in CHO-K1 cells asses... | 39038276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37421373 | 10.1021/acs.jmedchem.3c00976 | ADMET | 7 |
| 37421373 | 10.1021/acs.jmedchem.3c00976 | D(1A) dopamine receptor | 5 |
| 39038276 | 10.1021/acs.jmedchem.4c00537 | D(1A) dopamine receptor | 2 |
| 37421373 | 10.1021/acs.jmedchem.3c00976 | D(3) dopamine receptor | 1 |
| 37421373 | 10.1021/acs.jmedchem.3c00976 | Unchecked | 1 |
| 37421373 | 10.1021/acs.jmedchem.3c00976 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine