Compound Detail
CHEMBL317741
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Basic Information
| ChEMBL ID | CHEMBL317741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJWHHQIVUHOBQN-MRXNPFEDSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
329.8
MW (Da)
3.93
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 6.4
Ki 2 meas. best 7.7
EC50 1 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Kd | 6.4 | 6.115 | 400.0 | 4 |
| D(1A) dopamine receptor CHEMBL265 | EC50 | 6.31 | 6.31 | 491.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 20.0 | nM | 7.7 | Affinity towards Dopamine receptor D1 | 9784114 |
| D(2) dopamine receptor | Kd | = | 400.0 | nM | 6.4 | In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membrane... | 10956209 |
| D(1A) dopamine receptor | EC50 | = | 491.0 | nM | 6.31 | Effective concentration was determined for the adenylate cyclase activity in rat... | 8568818 |
| D(2) dopamine receptor | Kd | = | 500.0 | nM | 6.3 | In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. | 10956209 |
| D(2) dopamine receptor | Ki | = | 510.0 | nM | 6.29 | Affinity towards Dopamine receptor D2 | 9784114 |
| D(2) dopamine receptor | Kd | = | 1100.0 | nM | 5.96 | In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes. | 10956209 |
| D(2) dopamine receptor | Kd | = | 1600.0 | nM | 5.8 | In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. | 10956209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956209 | 10.1021/jm990526y | D(2) dopamine receptor | 4 |
| 8632409 | 10.1021/jm950447w | D(1A) dopamine receptor | 2 |
| 8568818 | 10.1021/jm9502100 | D(1A) dopamine receptor | 2 |
| 9784114 | 10.1021/jm9800292 | D(1A) dopamine receptor | 1 |
| 9784114 | 10.1021/jm9800292 | D(2) dopamine receptor | 1 |
| 8568818 | 10.1021/jm9502100 | D(2) dopamine receptor | 1 |
| 8568818 | 10.1021/jm9502100 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine