Compound Detail
CHEMBL1788307
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Basic Information
| ChEMBL ID | CHEMBL1788307 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGBBVGZWCFBOGO-ZETCQYMHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
1.30
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL1926495 | EC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 5.18 | 5.18 | 6570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 50.0 | nM | 7.3 | Activity at NET in rat synaptosomes assessed as release of [3H]NE after 30 mins ... | 28244748 |
| Sodium-dependent dopamine transporter | EC50 | = | 98.0 | nM | 7.01 | Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins b... | 28244748 |
| Sodium-dependent serotonin transporter | EC50 | = | 100.0 | nM | 7.0 | Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins ... | 28244748 |
| Trace amine-associated receptor 1 | EC50 | = | 1350.0 | nM | 5.87 | Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq p... | 22037049 |
| Trace amine-associated receptor 1 | EC50 | = | 6570.0 | nM | 5.18 | Activation of C-terminal HA epitope tagged human TAAR1 expressed in RD-HGA16 cel... | 22037049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3761319 | 10.1021/jm00160a035 | Rattus norvegicus | 6 |
| 7086839 | 10.1021/jm00347a010 | Rattus norvegicus | 3 |
| 22037049 | 10.1016/j.bmc.2011.10.007 | Trace amine-associated receptor 1 | 2 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Sodium-dependent serotonin transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Sodium-dependent dopamine transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Unchecked | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine