Compound Detail
CHEMBL3094224
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O=C1C(=O)C(Nc2ccncc2)C1NCCCCCCS(=O)(=O)N(CCCN1CCOCC1)Cc1cccnc1
Basic Information
| ChEMBL ID | CHEMBL3094224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRFQLDLMQNMNDE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
1.48
ALogP
10
HBA
2
HBD
133.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.67 | 7.67 | 21.6 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 7.64 | 7.64 | 22.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 4.1 | nM | 8.39 | Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... | 24164086 |
| MCF7 | IC50 | = | 21.6 | nM | 7.67 | Cytotoxicity against human MCF-7 cells assessed as growth inhibition after 72 hr... | 24164086 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 22.8 | nM | 7.64 | Inhibition of NAMPT in human HepG2 cells using [14C]-nicotinamide/PRPP as substr... | 24164086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24164086 | 10.1021/jm4009949 | Nicotinamide phosphoribosyltransferase | 1 |
| 24164086 | 10.1021/jm4009949 | MCF7 | 1 |
| 24164086 | 10.1021/jm4009949 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine