Compound Detail
CHEMBL9900
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CCCc1ccc(OP(=O)(NC(C)C(=O)OC)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N=[N+]=[N-])cc1
Basic Information
| ChEMBL ID | CHEMBL9900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWAWSOJBOMOJCD-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
3.12
ALogP
10
HBA
2
HBD
186.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.39
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 41.0 | nM | 7.39 | Anti HIV-1 activity in human lymphocyte CEM/0 cell line | 8478904 |
| MT4 | EC50 | = | 43.0 | nM | 7.37 | Anti HIV-1 activity in human lymphocyte MT-4 cell line | 8478904 |
| MT4 | EC50 | = | 45.0 | nM | 7.35 | Anti HIV-2 activity in human lymphocyte MT-4 cell line | 8478904 |
| CCRF-CEM | EC50 | = | 51.0 | nM | 7.29 | Anti HIV-2 activity in human lymphocyte CEM/0 cell line | 8478904 |
| CCRF-CEM | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity in HIV-2 infected CEM cells which are deficient in Thymidine ... | 8478904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8478904 | 10.1021/jm00060a013 | CCRF-CEM | 4 |
| 8478904 | 10.1021/jm00060a013 | MT4 | 3 |
| 8478904 | 10.1021/jm00060a013 | NON-PROTEIN TARGET | 1 |
| 8478904 | 10.1021/jm00060a013 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine