Compound Detail
CHEMBL3322994
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Basic Information
| ChEMBL ID | CHEMBL3322994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOUYXTFEXJHBRE-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
3.97
ALogP
5
HBA
1
HBD
52.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | IC50 | 9.7 | 8.92 | 0.2 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.96 | 7.7533 | 1.1 | 3 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... | 25126833 |
| D(3) dopamine receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... | 25126833 |
| D(2) dopamine receptor | IC50 | = | 1.1 | nM | 8.96 | Antagonist activity against human D2LR expressed in CHO cells assessed as inhibi... | 25126833 |
| D(3) dopamine receptor | IC50 | = | 7.2 | nM | 8.14 | Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... | 25126833 |
| D(2) dopamine receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... | 25126833 |
| D(2) dopamine receptor | IC50 | = | 55.0 | nM | 7.26 | Antagonist activity against human D2R expressed in CHO cells assessed as inhibit... | 25126833 |
| D(2) dopamine receptor | IC50 | = | 91.0 | nM | 7.04 | Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... | 25126833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25126833 | 10.1021/jm500801r | D(2) dopamine receptor | 9 |
| 25126833 | 10.1021/jm500801r | D(3) dopamine receptor | 9 |
| 25126833 | 10.1021/jm500801r | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine