Compound Detail
CHEMBL444128
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Basic Information
| ChEMBL ID | CHEMBL444128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAAKBUYWNXINKR-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
3.86
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.07 | 5.5633 | 860.0 | 3 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
| D(1A) dopamine receptor CHEMBL5067 | Ki | 5.14 | 5.14 | 7300.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 860.0 | nM | 6.07 | Displacement of [3H]ketanserin from 5HT2 receptor in pig striatal membrane | 18834111 |
| Unchecked | Ki | = | 2500.0 | nM | 5.6 | Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig striatal mem... | 18834111 |
| D(4) dopamine receptor | Ki | = | 6100.0 | nM | 5.21 | Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells | 18834111 |
| D(1A) dopamine receptor | Ki | = | 7300.0 | nM | 5.14 | Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane | 18834111 |
| Unchecked | Ki | = | 9500.0 | nM | 5.02 | Displacement of [3H]WAY100635 from 5HT1A receptor in pig striatal membrane | 18834111 |
| D(3) dopamine receptor | Ki | = | 11000.0 | nM | 4.96 | Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells | 18834111 |
| D(2) dopamine receptor | Ki | = | 21000.0 | nM | 4.68 | Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells | 18834111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834111 | 10.1021/jm800895v | Unchecked | 3 |
| 18834111 | 10.1021/jm800895v | D(2) dopamine receptor | 2 |
| 18834111 | 10.1021/jm800895v | D(3) dopamine receptor | 1 |
| 18834111 | 10.1021/jm800895v | D(4) dopamine receptor | 1 |
| 18834111 | 10.1021/jm800895v | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine