Compound Detail
CHEMBL2206397
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Basic Information
| ChEMBL ID | CHEMBL2206397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIRASHDWADNQJU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
214.3
MW (Da)
3.13
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL5857 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.18 | 5.9 | 660.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1399.84 | nM | Mus musculus |
| Cmax | 466.61 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| F | 21.0 | % | Mus musculus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| T1/2 | 0.95 | 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 | = | 24.0 | nM | 7.62 | Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine f... | 22795332 |
| Unchecked | Ki | = | 660.0 | nM | 6.18 | Inhibition of human I1 receptor by CEREP assay | 22795332 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1300.0 | nM | 5.89 | Inhibition of human 5-HT1A receptor by CEREP assay | 22795332 |
| Unchecked | Ki | = | 2400.0 | nM | 5.62 | Inhibition of alpha 2 adrenergic receptor by CEREP assay | 22795332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Unchecked | 36 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Rattus norvegicus | 3 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Mus musculus | 3 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | 5-hydroxytryptamine receptor 1A | 2 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Phosphodiesterase 3 | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Phenylethanolamine N-methyltransferase | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Trace amine-associated receptor 1 | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Vasopressin V2 receptor | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Sodium-dependent noradrenaline transporter | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Sodium-dependent dopamine transporter | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Sodium- and chloride-dependent betaine transporter | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Sodium-dependent serotonin transporter | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Amine oxidase [flavin-containing] B | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Phosphodiesterase 4 | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Phosphodiesterase 6 | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Acetylcholinesterase | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | Catechol O-methyltransferase | 1 |
| 22795332 | 10.1016/j.bmcl.2012.06.060 | 4-aminobutyrate aminotransferase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine