Compound Detail
CHEMBL1940403
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Basic Information
| ChEMBL ID | CHEMBL1940403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGTGRXMIFIZGBG-UHFFFAOYSA-N |
13
Targets
20
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
379.9
MW (Da)
4.94
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 19 meas. best 8.68
Kd 1 meas. best 8.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Kd | 8.71 | 8.71 | 1.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.68 | 8.34 | 2.1 | 3 |
| D(4) dopamine receptor CHEMBL3361 | Ki | 8.62 | 7.615 | 2.4 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.31 | 7.025 | 49.0 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.14 | 7.085 | 72.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.13 | 6.815 | 74.0 | 2 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.3 | 6.3 | 497.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.1 | 6.1 | 790.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.98 | 5.98 | 1044.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.65 | 5.65 | 2249.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.99 | 10'8/M/min | Homo sapiens |
| T1/2 | 0.01233 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31580666 | 10.1021/acs.jmedchem.9b00864 | D(2) dopamine receptor | 7 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | D(2) dopamine receptor | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | Sodium-dependent serotonin transporter | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | Sodium-dependent noradrenaline transporter | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | Sodium-dependent dopamine transporter | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | Histamine H1 receptor | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | 5-hydroxytryptamine receptor 2B | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | D(1B) dopamine receptor | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | D(4) dopamine receptor | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | D(3) dopamine receptor | 1 |
| 22245230 | 10.1016/j.bmc.2011.12.019 | D(2) dopamine receptor | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | D(1A) dopamine receptor | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | 5-hydroxytryptamine receptor 7 | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | 5-hydroxytryptamine receptor 2A | 1 |
| 25070422 | 10.1016/j.bmcl.2014.07.018 | 5-hydroxytryptamine receptor 1A | 1 |
| 22245230 | 10.1016/j.bmc.2011.12.019 | 5-hydroxytryptamine receptor 2C | 1 |
| 22245230 | 10.1016/j.bmc.2011.12.019 | 5-hydroxytryptamine receptor 2A | 1 |
| 22245230 | 10.1016/j.bmc.2011.12.019 | 5-hydroxytryptamine receptor 1A | 1 |
| 22245230 | 10.1016/j.bmc.2011.12.019 | D(4) dopamine receptor | 1 |
| 22245230 | 10.1016/j.bmc.2011.12.019 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine