Compound Detail
CHEMBL4638406
BAY-3153 Enter ChEMBL ID:
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CCOc1cc(N2C3COCC2CN(C(=O)[C@H]2C[C@H](O)CN2c2ccc(Cl)cc2)C3)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4638406 |
| Name | BAY-3153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZSPYTNDRPEZBK-OXYJHPMESA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
3.45
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 5.83
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 1 CHEMBL2413 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 5.83 | 5.83 | 1476.0 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.74 | 5.74 | 1819.7 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.74 | 5.74 | 1805.1 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.52 | 5.52 | 3005.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 1 | IC50 | = | 3.0 | nM | 8.52 | CCR1 cellular Ca2+-flux assay | - |
| Sigma intracellular receptor 2 | Ki | = | 1476.05 | nM | 5.83 | GPCRScan assay: inhibition of Sigma 2 | - |
| Sigma intracellular receptor 2 | Ki | = | 1479.11 | nM | 5.83 | GPCRScan assay: inhibition of Sigma 2 | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1828.52 | nM | 5.74 | GPCRScan assay: inhibition of Sigma 1 | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1819.7 | nM | 5.74 | GPCRScan assay: inhibition of Sigma 1 | - |
| Unchecked | Ki | = | 1805.09 | nM | 5.74 | GPCRScan assay: inhibition of GABA/PBR | - |
| Unchecked | Ki | = | 1819.7 | nM | 5.74 | GPCRScan assay: inhibition of GABA/PBR | - |
| Kappa-type opioid receptor | Ki | = | 3005.38 | nM | 5.52 | GPCRScan assay: inhibition of KOR | - |
| Kappa-type opioid receptor | Ki | = | 3019.95 | nM | 5.52 | GPCRScan assay: inhibition of KOR | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4630906 | Sigma non-opioid intracellular receptor 1 | 3 |
| - | 10.6019/CHEMBL4630906 | Unchecked | 3 |
| - | 10.6019/CHEMBL4630906 | Sigma intracellular receptor 2 | 3 |
| - | 10.6019/CHEMBL4630906 | Kappa-type opioid receptor | 3 |
| - | 10.6019/CHEMBL4630906 | GABA-A receptor; anion channel | 2 |
| - | 10.6019/CHEMBL4630906 | D(4) dopamine receptor | 1 |
| - | 10.6019/CHEMBL4630906 | 5-hydroxytryptamine receptor 6 | 1 |
| - | 10.6019/CHEMBL4630906 | 5-hydroxytryptamine receptor 3A | 1 |
| - | 10.6019/CHEMBL4630906 | Muscarinic acetylcholine receptor M4 | 1 |
| - | 10.6019/CHEMBL4630906 | Muscarinic acetylcholine receptor M3 | 1 |
| - | 10.6019/CHEMBL4630906 | Muscarinic acetylcholine receptor M2 | 1 |
| - | 10.6019/CHEMBL4630906 | Muscarinic acetylcholine receptor M1 | 1 |
| - | 10.6019/CHEMBL4630906 | D(1B) dopamine receptor | 1 |
| - | 10.6019/CHEMBL4630906 | Histamine H2 receptor | 1 |
| - | 10.6019/CHEMBL4630906 | Histamine H1 receptor | 1 |
| - | 10.6019/CHEMBL4630906 | Alpha-1B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4630906 | Alpha-1A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4630906 | 5-hydroxytryptamine receptor 2B | 1 |
| - | 10.6019/CHEMBL4630906 | 5-hydroxytryptamine receptor 1E | 1 |
| - | 10.6019/CHEMBL4630906 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine