Compound Detail
CHEMBL5557597
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COC[C@H]1N[C@@H](c2ccc(NC(=O)c3ccc(CNS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)[C@H](OC)[C@@H]1OC
Basic Information
| ChEMBL ID | CHEMBL5557597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEURYPGGDXLUKK-ATIZSFMBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
4.40
ALogP
7
HBA
3
HBD
115.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 32000.0 | nM | 4.5 | Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ... | 37413882 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of NAMPT (unknown origin) | 37413882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37413882 | 10.1016/j.ejmech.2023.115607 | Nicotinamide phosphoribosyltransferase | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine