Compound Detail
CHEMBL4084712
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Basic Information
| ChEMBL ID | CHEMBL4084712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIGNLOIMCOMSJP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
277.3
MW (Da)
0.86
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.47 | 5.33 | 3400.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.19 | 5.19 | 6400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 42.0 | nM | 7.38 | Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes | 28870802 |
| D(2) dopamine receptor | Ki | = | 3400.0 | nM | 5.47 | Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes | 28870802 |
| D(4) dopamine receptor | Ki | = | 4900.0 | nM | 5.31 | Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes | 28870802 |
| D(2) dopamine receptor | Ki | = | 6400.0 | nM | 5.19 | Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes | 28870802 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 6400.0 | nM | 5.19 | Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... | 28870802 |
| Unchecked | Ki | = | 13000.0 | nM | 4.89 | Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... | 28870802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28870802 | 10.1016/j.bmc.2017.08.037 | D(2) dopamine receptor | 2 |
| 28870802 | 10.1016/j.bmc.2017.08.037 | Unchecked | 2 |
| 28870802 | 10.1016/j.bmc.2017.08.037 | D(1A) dopamine receptor | 1 |
| 28870802 | 10.1016/j.bmc.2017.08.037 | D(3) dopamine receptor | 1 |
| 28870802 | 10.1016/j.bmc.2017.08.037 | D(4) dopamine receptor | 1 |
| 28870802 | 10.1016/j.bmc.2017.08.037 | D(1B) dopamine receptor | 1 |
| 28870802 | 10.1016/j.bmc.2017.08.037 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine