Compound Detail
CHEMBL4103639
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Basic Information
| ChEMBL ID | CHEMBL4103639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHLHTGDNMWUOMW-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
2.68
ALogP
8
HBA
2
HBD
103.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.24
EC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 9.24 | 9.12 | 0.6 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.58 | 14.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 7.29 | 7.29 | 51.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 0.58 | nM | 9.24 | Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes | 28870802 |
| D(2) dopamine receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes | 28870802 |
| D(3) dopamine receptor | Ki | = | 2.3 | nM | 8.64 | Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes | 28870802 |
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... | 28870802 |
| D(4) dopamine receptor | Ki | = | 41.0 | nM | 7.39 | Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes | 28870802 |
| Unchecked | Ki | = | 49.0 | nM | 7.31 | Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... | 28870802 |
| D(2) dopamine receptor | EC50 | = | 51.0 | nM | 7.29 | Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... | 28870802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28870802 | 10.1016/j.bmc.2017.08.037 | D(2) dopamine receptor | 7 |
| 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