Compound Detail
CHEMBL7806
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Basic Information
| ChEMBL ID | CHEMBL7806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHRKSVACMIQFDY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
315.5
MW (Da)
4.27
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.85
IC50 2 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 9.85 | 8.735 | 0.1 | 2 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 9.21 | 8.635 | 0.6 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.14 | nM | 9.85 | Binding affinity was evaluated by calculating competition for [3H]N-0437 binding... | 8863800 |
| D(2) dopamine receptor | IC50 | = | 0.62 | nM | 9.21 | In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striata... | 1968512 |
| D(3) dopamine receptor | Ki | = | 1.82 | nM | 8.74 | Binding affinity was evaluated by calculating competition for [3H]spiperone bind... | 8863800 |
| D(2) dopamine receptor | IC50 | = | 8.8 | nM | 8.06 | In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat stri... | 1968512 |
| D(2) dopamine receptor | Ki | = | 24.0 | nM | 7.62 | Binding affinity was evaluated by calculating competition for [3H]spiperone bind... | 8863800 |
| D(4) dopamine receptor | Ki | = | 72.0 | nM | 7.14 | Binding affinity was evaluated by calculating competition for [3H]spiperone bind... | 8863800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| 1968512 | 10.1021/jm00165a020 | D(2) dopamine receptor | 2 |
| 8863800 | 10.1021/jm960345l | D(2) dopamine receptor | 2 |
| 8863800 | 10.1021/jm960345l | D(3) dopamine receptor | 1 |
| 8863800 | 10.1021/jm960345l | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine