Compound Detail
CHEMBL4572245
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Basic Information
| ChEMBL ID | CHEMBL4572245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNXPXCVWRDGGAX-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.9
MW (Da)
2.80
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.33
Ki 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 7.9 | 7.46 | 12.5 | 2 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 5.33 | 5.22 | 4701.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 4.18 | 4.18 | 66077.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(4) dopamine receptor | Ki | = | 12.5 | nM | 7.9 | Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK2... | 30883109 |
| D(4) dopamine receptor | Ki | = | 95.0 | nM | 7.02 | Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... | 30883109 |
| D(4) dopamine receptor | IC50 | = | 4701.0 | nM | 5.33 | Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as su... | 30883109 |
| D(4) dopamine receptor | IC50 | = | 7777.0 | nM | 5.11 | Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as in... | 30883109 |
| D(2) dopamine receptor | IC50 | = | 66077.0 | nM | 4.18 | Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as s... | 30883109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30883109 | 10.1021/acs.jmedchem.9b00231 | D(2) dopamine receptor | 10 |
| 30883109 | 10.1021/acs.jmedchem.9b00231 | D(4) dopamine receptor | 10 |
| 30883109 | 10.1021/acs.jmedchem.9b00231 | Unchecked | 9 |
| 30883109 | 10.1021/acs.jmedchem.9b00231 | D(3) dopamine receptor | 6 |
| 30883109 | 10.1021/acs.jmedchem.9b00231 | Dopamine receptors; D3 & D4 | 1 |
Data from ChEMBL 36 via Core Engine