Compound Detail
CHEMBL268799
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Basic Information
| ChEMBL ID | CHEMBL268799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRWWWLAGZMNIDV-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
325.8
MW (Da)
4.14
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 8.96 | 8.88 | 1.1 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.82 | 6.595 | 150.0 | 2 |
| D(2) dopamine receptor CHEMBL3998 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| D(1A) dopamine receptor CHEMBL2967 | Ki | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity evaluated for the displacement of [3H]spiperone against human d... | 9990464 |
| D(4) dopamine receptor | Ki | = | 1.6 | nM | 8.8 | Binding affinity towards cloned human Dopamine receptor D4 stably expressed in C... | 8642550 |
| D(2) dopamine receptor | Ki | = | 71.0 | nM | 7.15 | Binding affinity towards cloned human Dopamine receptor D2 stably expressed in C... | 8642550 |
| D(3) dopamine receptor | Ki | = | 150.0 | nM | 6.82 | Binding affinity towards cloned human Dopamine receptor D3 stably expressed in C... | 8642550 |
| D(2) dopamine receptor | Ki | = | 270.0 | nM | 6.57 | Binding affinity was evaluated for the displacement of [3H]spiperone against bov... | 9990464 |
| D(1A) dopamine receptor | Ki | = | 330.0 | nM | 6.48 | Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against b... | 9990464 |
| D(3) dopamine receptor | Ki | = | 430.0 | nM | 6.37 | Binding affinity evaluated for the displacement of [3H]-spiperone against human ... | 9990464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9990464 | 10.1016/s0960-894x(98)00692-1 | D(1A) dopamine receptor | 1 |
| 9990464 | 10.1016/s0960-894x(98)00692-1 | D(2) dopamine receptor | 1 |
| 9990464 | 10.1016/s0960-894x(98)00692-1 | D(3) dopamine receptor | 1 |
| 9990464 | 10.1016/s0960-894x(98)00692-1 | D(4) dopamine receptor | 1 |
| 8642550 | 10.1021/jm9600712 | D(2) dopamine receptor | 1 |
| 8642550 | 10.1021/jm9600712 | D(3) dopamine receptor | 1 |
| 8642550 | 10.1021/jm9600712 | D(4) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine