Compound Detail
CHEMBL255898
BARETTIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL255898 |
| Name | BARETTIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYFNNPXWRXQUPR-JVXNRYDGSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
419.3
MW (Da)
1.15
ALogP
3
HBA
6
HBD
135.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.47
EC50 2 meas. best 6.05
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Amphibalanus improvisus CHEMBL613909 | EC50 | 6.05 | 6.05 | 900.0 | 2 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 5.72 | 5.72 | 1910.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.71 | 5.71 | 1930.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 340.0 | nM | 6.47 | Displacement of [N-methyl-3H]LSD from human 5HT2C receptor expressed in HEK293 c... | 17067154 |
| Amphibalanus improvisus | EC50 | = | 900.0 | nM | 6.05 | Antifouling activity in Balanus improvisus assessed as inhibition of cyprid larv... | 18271554 |
| Amphibalanus improvisus | EC50 | = | 900.0 | nM | 6.05 | Inhibition of settlement of barnacle larvae of Balanus improvisus | 17067154 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 1910.0 | nM | 5.72 | Displacement of [N-methyl-3H]GR-113808 from human 5HT4 receptor expressed in HEK... | 17067154 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1930.0 | nM | 5.71 | Displacement of [N-methyl-3H]LSD from human 5HT2A receptor expressed in HEK293 c... | 17067154 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of RIPK2 (unknown origin) | 37857324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1021/np50060a041 | Ileum | 2 |
| 18271554 | 10.1021/np0705209 | Amphibalanus improvisus | 1 |
| 17067154 | 10.1021/np0601760 | Amphibalanus improvisus | 1 |
| 17067154 | 10.1021/np0601760 | Serotonin 2 receptors; 5-HT2a & 5-HT2c | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 1A | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 1D | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 2A | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 2C | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 3A | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 4 | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 5A | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 6 | 1 |
| 17067154 | 10.1021/np0601760 | 5-hydroxytryptamine receptor 7 | 1 |
| 37857324 | 10.1021/acs.jmedchem.3c00593 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine