Compound Detail
CHEMBL2417795
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Basic Information
| ChEMBL ID | CHEMBL2417795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMJCSOKUOYOFMD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.16
ALogP
5
HBA
2
HBD
102.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 10.26 | 10.26 | 0.1 | 1 |
| PC-3 CHEMBL390 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| HCT-116 CHEMBL394 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 7.42 | 7.42 | 38.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.02 | nM | 10.7 | Anticancer activity against human NYH/VM cells assessed as reduction in cell gro... | 38244254 |
| A2780 | IC50 | = | 0.055 | nM | 10.26 | Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... | 24164086 |
| PC-3 | IC50 | = | 0.3 | nM | 9.52 | Anticancer activity against human PC-3 cells | 38244254 |
| HCT-116 | IC50 | = | 0.4 | nM | 9.4 | Anticancer activity against human HCT-116 cells assessed as reduction in cell gr... | 38244254 |
| MCF7 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... | 24164086 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 38.5 | nM | 7.42 | Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substr... | 24164086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23679915 | 10.1021/jm4001049 | NON-PROTEIN TARGET | 1 |
| 24164086 | 10.1021/jm4009949 | Nicotinamide phosphoribosyltransferase | 1 |
| 24164086 | 10.1021/jm4009949 | MCF7 | 1 |
| 24164086 | 10.1021/jm4009949 | A2780 | 1 |
| 38244254 | 10.1016/j.bmc.2024.117595 | Unchecked | 1 |
| 38244254 | 10.1016/j.bmc.2024.117595 | PC-3 | 1 |
| 38244254 | 10.1016/j.bmc.2024.117595 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine