Compound Detail
CHEMBL4802048
BAY-0361 Enter ChEMBL ID:
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CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4802048 |
| Name | BAY-0361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVIVLYHDLNAXAT-NRFANRHFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
5.56
ALogP
5
HBA
2
HBD
98.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Ki 2 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha CHEMBL1795194 | IC50 | 6.57 | 6.57 | 271.0 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.02 | 5.02 | 9479.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 271.0 | nM | 6.57 | Eurofins Kinase panel (PIP4K2A) | - |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | IC50 | = | 271.0 | nM | 6.57 | Affinity Biochemical interaction: (Enzymatic assay (Eurofins)) EUB0001565a PIP4K... | - |
| D(1A) dopamine receptor | Ki | = | 9479.82 | nM | 5.02 | GPCRScan assay: inhibition of D1 | - |
| D(1A) dopamine receptor | Ki | = | 9549.93 | nM | 5.02 | GPCRScan assay: inhibition of D1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 9 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 7 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 6 | 5 |
| - | 10.6019/CHEMBL5303304 | U2OS | 4 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 1B | 3 |
| - | 10.6019/CHEMBL4800729 | D(1A) dopamine receptor | 3 |
| - | 10.6019/CHEMBL4800729 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | 1 |
| - | 10.6019/CHEMBL4800729 | Alpha-2B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800729 | Alpha-2A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL4800729 | Alpha-1B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800729 | Alpha-1A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 7 | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 5A | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 3A | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 2B | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 1E | 1 |
| - | 10.6019/CHEMBL4800729 | 5-hydroxytryptamine receptor 1A | 1 |
Data from ChEMBL 36 via Core Engine