Compound Detail
CHEMBL2206375
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Basic Information
| ChEMBL ID | CHEMBL2206375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOHLEOYTKMSKPD-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
249.8
MW (Da)
3.48
ALogP
2
HBA
1
HBD
31.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.64
Ki 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL4908 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL4908 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL3833 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2078.08 | nM | Rattus norvegicus |
| Cmax | 6966.97 | nM | Mus musculus |
| F | 66.0 | % | Rattus norvegicus |
| F | 86.0 | % | Mus musculus |
| Fu | 0.06 | - | Rattus norvegicus |
| Fu | 0.08 | - | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | Ki | = | 3.1 | nM | 8.51 | Binding Assay: Radioligand binding assay: The radioligand [3H]-rac-2-(1,2,3,4-te... | - |
| Trace amine-associated receptor 1 | Ki | = | 6.0 | nM | 8.22 | Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine f... | 22795332 |
| Trace amine-associated receptor 1 | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at human TAAR1 receptor expressed in HEK293 cells after 30 mins | 22795332 |
| Trace amine-associated receptor 1 | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at mouse TAAR1 receptor expressed in HEK293 cells after 30 mins | 22795332 |
| Trace amine-associated receptor 1 | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at rat TAAR1 receptor expressed in HEK293 cells after 30 mins | 22795332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Trace amine-associated receptor 1 | 7 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Rattus norvegicus | 6 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Mus musculus | 5 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | No relevant target | 3 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Plasma | 2 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Nucleic Acid | 2 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Liver microsomes | 2 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Liver | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | ADMET | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine