Compound Detail
CHEMBL4066091
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Basic Information
| ChEMBL ID | CHEMBL4066091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWXTYKSSKFUQSP-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.92
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.24
EC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL3259474 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| SH-SY5Y CHEMBL614910 | EC50 | 8.04 | 8.04 | 9.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2252.0 | ng.hr.mL-1 | Mus musculus |
| CL | 74.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.48 | hr | Mus musculus |
| Vd | 9.4 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 5.8 | nM | 8.24 | Cytotoxicity against human A2780 cells assessed as reduction in cell viability | 28165742 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 7.8 | nM | 8.11 | Inhibition of NAMPT in human Jurkat T cells assessed as reduction in NAD levels | 28165742 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 8.1 | nM | 8.09 | Inhibition of recombinant mouse NAMPT expressed in bacterial expression system u... | 28165742 |
| SH-SY5Y | EC50 | = | 9.1 | nM | 8.04 | Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability... | 28165742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28165742 | 10.1021/acs.jmedchem.6b01392 | Liver | 5 |
| 28165742 | 10.1021/acs.jmedchem.6b01392 | Mus musculus | 4 |
| 28165742 | 10.1021/acs.jmedchem.6b01392 | Unchecked | 3 |
| 28165742 | 10.1021/acs.jmedchem.6b01392 | Nicotinamide phosphoribosyltransferase | 2 |
| 28165742 | 10.1021/acs.jmedchem.6b01392 | A2780 | 2 |
| 28165742 | 10.1021/acs.jmedchem.6b01392 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine