Compound Detail
CHEMBL4440516
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CC(C)(C)OC(=O)NCCOCCOCC(=O)NCc1cccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4440516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTEVTYKXDGYIKZ-OUKQBFOZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
4.11
ALogP
8
HBA
3
HBD
148.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
IC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | Ki | 9.7 | 8.775 | 0.2 | 2 |
| PC-3 CHEMBL390 | IC50 | 7.51 | 7.51 | 30.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | Ki | = | 0.2 | nM | 9.7 | Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NA... | 31303996 |
| Nicotinamide phosphoribosyltransferase | Ki | = | 14.0 | nM | 7.85 | Displacement of fluorescent labelled OG488 from human full length FLAG-tagged NA... | 31303996 |
| PC-3 | IC50 | = | 30.7 | nM | 7.51 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 31303996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31303996 | 10.1039/C8MD00412A | Nicotinamide phosphoribosyltransferase | 4 |
| 31303996 | 10.1039/C8MD00412A | PC-3 | 2 |
| 31303996 | 10.1039/C8MD00412A | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine