Compound Detail
CHEMBL4099666
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Basic Information
| ChEMBL ID | CHEMBL4099666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJTZHWGKWZMBCO-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
3.36
ALogP
7
HBA
2
HBD
95.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.7 | 8.51 | 2.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.64 | 6.245 | 230.0 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 2.0 | nM | 8.7 | Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by... | 28489379 |
| D(2) dopamine receptor | Ki | = | 4.8 | nM | 8.32 | Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by... | 28489379 |
| D(3) dopamine receptor | Ki | = | 7.7 | nM | 8.11 | Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes by ... | 28489379 |
| Unchecked | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex by radioli... | 28489379 |
| D(4) dopamine receptor | Ki | = | 870.0 | nM | 6.06 | Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes by ... | 28489379 |
| Unchecked | Ki | = | 1400.0 | nM | 5.85 | Displacement of [3H]prazosin from alpha1-adrenergic receptor in porcine cerebral... | 28489379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28489379 | 10.1021/acs.jmedchem.7b00363 | D(2) dopamine receptor | 4 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | Unchecked | 2 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | D(1A) dopamine receptor | 1 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | D(3) dopamine receptor | 1 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | D(4) dopamine receptor | 1 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | D(1B) dopamine receptor | 1 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | 5-hydroxytryptamine receptor 2A | 1 |
| 28489379 | 10.1021/acs.jmedchem.7b00363 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine