Compound Detail
CHEMBL145584
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL145584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHFGJTVYMNRGBY-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
137.2
MW (Da)
0.89
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.7
EC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 6.47 | 6.115 | 339.0 | 2 |
| D(2) dopamine receptor CHEMBL217 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | EC50 | = | 339.0 | nM | 6.47 | Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed a... | 35047111 |
| Trace amine-associated receptor 1 | EC50 | = | 1740.0 | nM | 5.76 | Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... | 18602830 |
| D(2) dopamine receptor | Ki | = | 20000.0 | nM | 4.7 | Affinity towards Dopamine receptor D2 | 9784114 |
| D(1A) dopamine receptor | Ki | = | 48000.0 | nM | 4.32 | Affinity towards Dopamine receptor D1 | 9784114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3988442 | Unchecked | 3 |
| 8632409 | 10.1021/jm950447w | D(1A) dopamine receptor | 2 |
| 18602830 | 10.1016/j.bmc.2008.06.009 | Trace amine-associated receptor 1 | 2 |
| - | 10.6019/CHEMBL4513160 | Pseudomonas aeruginosa | 2 |
| 35047111 | 10.1021/acsmedchemlett.1c00527 | Trace amine-associated receptor 1 | 2 |
| 9784114 | 10.1021/jm9800292 | D(1A) dopamine receptor | 1 |
| 9784114 | 10.1021/jm9800292 | D(2) dopamine receptor | 1 |
| 2913308 | 10.1021/jm00122a032 | Phenylethanolamine N-methyltransferase | 1 |
| - | 10.6019/CHEMBL4513160 | Acinetobacter baumannii | 1 |
Data from ChEMBL 36 via Core Engine