Compound Detail
CHEMBL4453318
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Basic Information
| ChEMBL ID | CHEMBL4453318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKMFOKUQUOYIOR-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
90.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.52
Ki 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 9.52 | 8.8333 | 0.3 | 3 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at wild type human D1R expressed in HEK293 cells assessed as ef... | 31098001 |
| D(1A) dopamine receptor | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at human D1 receptor stably expressed in HEK293 cells assessed ... | 35462165 |
| D(1A) dopamine receptor | Ki | = | 2.4 | nM | 8.62 | Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell ... | 31098001 |
| D(1B) dopamine receptor | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at D5R (unknown origin) expressed in HEK293 cells assessed as e... | 31098001 |
| D(1A) dopamine receptor | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at wild type human D1R expressed in HEK293 cells assessed as ef... | 31098001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31098001 | 10.1021/acsmedchemlett.9b00050 | D(1A) dopamine receptor | 6 |
| 31098001 | 10.1021/acsmedchemlett.9b00050 | D(2) dopamine receptor | 2 |
| 31098001 | 10.1021/acsmedchemlett.9b00050 | D(4) dopamine receptor | 2 |
| 31098001 | 10.1021/acsmedchemlett.9b00050 | D(1B) dopamine receptor | 2 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | D(1A) dopamine receptor | 2 |
| 35462165 | 10.1016/j.ejmech.2022.114378 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine