Compound Detail
CHEMBL38428
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Basic Information
| ChEMBL ID | CHEMBL38428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXSSMALRVSYAFM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
2.82
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.49
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 9.49 | 8.745 | 0.3 | 2 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Nucleic Acid CHEMBL345 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.89 | 6.89 | 128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 0.32 | nM | 9.49 | In vitro affinity to dopamine receptor using [3H]NPAD as radioligand in rat stri... | 3346882 |
| D(2) dopamine receptor | IC50 | = | 4.0 | nM | 8.4 | Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat stri... | 2903247 |
| Nucleic Acid | IC50 | = | 8.0 | nM | 8.1 | Potency to displace the specific in vitro binding of [3H]N-0437 to calf striatal... | 2903247 |
| Dopamine receptor | IC50 | = | 10.0 | nM | 8.0 | In vitro affinity to dopamine receptor using [3H]HPD as radioligand in rat stria... | 3346882 |
| D(2) dopamine receptor | Ki | = | 128.0 | nM | 6.89 | In vitro ability to inhibit [3H]raclopride binding to cloned human D2A receptors... | 10386940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2903247 | 10.1021/jm00119a020 | No relevant target | 3 |
| 3346882 | 10.1021/jm00398a032 | Rattus norvegicus | 3 |
| 3346882 | 10.1021/jm00398a032 | Dopamine receptor | 2 |
| 10386940 | 10.1016/s0960-894x(99)00232-2 | 5-hydroxytryptamine receptor 1A | 1 |
| 10386940 | 10.1016/s0960-894x(99)00232-2 | D(2) dopamine receptor | 1 |
| 2903247 | 10.1021/jm00119a020 | D(2) dopamine receptor | 1 |
| 2903247 | 10.1021/jm00119a020 | Nucleic Acid | 1 |
| 3346882 | 10.1021/jm00398a032 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine