Compound Detail
CHEMBL4217940
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CC(=O)NCc1ncc2cc(COc3ccc(C(=O)NCc4cccnc4)cc3)n(CCC3CCCCC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4217940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIPIXKZAQGWEHR-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
4.94
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
| COR-L23 CHEMBL613854 | IC50 | 7.11 | 7.11 | 77.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 4.3 | nM | 8.37 | Inhibition of N-terminal 6His-tagged human NAMPT (unknown origin) expressed in E... | 37413882 |
| A2780 | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... | 29275937 |
| A2780 | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against human A2780 cells assessed as inhibition of c... | 37413882 |
| COR-L23 | IC50 | = | 77.0 | nM | 7.11 | Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... | 29275937 |
| COR-L23 | IC50 | = | 77.0 | nM | 7.11 | Antiproliferative activity against human COR-L23 cells assessed as reduction in ... | 37413882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29275937 | 10.1016/j.bmcl.2017.12.037 | A2780 | 1 |
| 29275937 | 10.1016/j.bmcl.2017.12.037 | COR-L23 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Nicotinamide phosphoribosyltransferase | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | COR-L23 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine