Compound Detail
CHEMBL420972
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Basic Information
| ChEMBL ID | CHEMBL420972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMYHFTUKXYGDQG-MHTVFEQDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
3.01
ALogP
4
HBA
3
HBD
75.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.87
Ki 2 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 7.87 | 7.87 | 13.6 | 1 |
| D(1A) dopamine receptor CHEMBL265 | EC50 | 7.63 | 7.63 | 23.4 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 6.15 | 6.15 | 704.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | EC50 | 6.11 | 6.11 | 782.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 5.26 | 5.26 | 5540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | EC50 | = | 13.6 | nM | 7.87 | Concentration required to inhibit 50% dopamine receptor D1 activity using cell f... | 1652023 |
| D(1A) dopamine receptor | EC50 | = | 23.4 | nM | 7.63 | Inhibition of Dopamine receptor D1 activity by functional cyclase assay using ce... | 1652023 |
| D(1A) dopamine receptor | Ki | = | 704.0 | nM | 6.15 | Binding affinity using [125 I] SCH 23982 radioligand competitive binding assay o... | 1652023 |
| D(2) dopamine receptor | EC50 | = | 782.0 | nM | 6.11 | Concentration required to inhibit 50% dopamine receptor D2 in a cell free homoge... | 1652023 |
| D(2) dopamine receptor | Ki | = | 5540.0 | nM | 5.26 | Binding affinity using [3H]-spiperone radioligand competitive binding assay agai... | 1652023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1652023 | 10.1021/jm00112a034 | D(1A) dopamine receptor | 5 |
| 1652023 | 10.1021/jm00112a034 | D(2) dopamine receptor | 2 |
| 1652023 | 10.1021/jm00112a034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine