Compound Detail
CHEMBL3142559
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Basic Information
| ChEMBL ID | CHEMBL3142559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNONQDFLWGFAJR-BYPJNBLXSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
278.2
MW (Da)
-2.02
ALogP
8
HBA
4
HBD
134.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.72
EC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
| CFU-GM CHEMBL614779 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| 9L CHEMBL613105 | IC50 | 4.6 | 4.6 | 24900.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.39 | 4.39 | 41100.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 4.26 | 4.26 | 54300.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.25 | 4.25 | 56500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 7300.0 | nM | 5.14 | Antiviral activity against HIV-1 strain LAI in PBM cells on day 6 | 8057301 |
| CFU-GM | IC50 | = | 19100.0 | nM | 4.72 | Compound was tested for inhibitory activity against human myeloid cells (CFU-GM) | 8057301 |
| 9L | IC50 | = | 24900.0 | nM | 4.6 | Cytotoxic concentration against 9L cells was determined on day 3 | 8057301 |
| Vero | IC50 | = | 41100.0 | nM | 4.39 | Cytotoxic concentration against Vero cells was determined on day 3 | 8057301 |
| U-251 | IC50 | = | 54300.0 | nM | 4.26 | Cytotoxic concentration against U251 cells was determined on day 3 | 8057301 |
| CCRF-CEM | IC50 | = | 56500.0 | nM | 4.25 | Cytotoxic concentration against CEM cells was determined on day 6 | 8057301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8057301 | 10.1021/jm00042a011 | ADMET | 6 |
| 8057301 | 10.1021/jm00042a011 | CFU-GM | 5 |
| 8057301 | 10.1021/jm00042a011 | Mus musculus | 5 |
| 8057301 | 10.1021/jm00042a011 | Vero | 2 |
| 8057301 | 10.1021/jm00042a011 | CCRF-CEM | 1 |
| 8057301 | 10.1021/jm00042a011 | PBMC | 1 |
| 8057301 | 10.1021/jm00042a011 | 9L | 1 |
| 8057301 | 10.1021/jm00042a011 | U-251 | 1 |
Data from ChEMBL 36 via Core Engine