Compound Detail
CHEMBL3350117
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COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3350117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVZJCSUGWFZOLS-CKSVZJCJSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
533.4
MW (Da)
2.67
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus CHEMBL613758 | EC50 | 8.27 | 8.08 | 5.4 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| MT4 CHEMBL388 | EC50 | 7.34 | 7.15 | 46.0 | 2 |
| CEM-TK(+) CHEMBL614029 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.82 | 6.82 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus | EC50 | = | 5.4 | nM | 8.27 | Concentration required to protect CEM/TK cells against the cytopathicity of HIV-... | 10514282 |
| Human immunodeficiency virus 1 | EC50 | = | 13.0 | nM | 7.89 | Concentration required to protect CEM/0 cells against the cytopathicity of HIV-1... | 10514282 |
| Human immunodeficiency virus | EC50 | = | 13.0 | nM | 7.89 | Concentration required to protect CEM/0 cells against the cytopathicity of HIV-2... | 10514282 |
| MT4 | EC50 | = | 46.0 | nM | 7.34 | Activity against HIV-1 in MT-4 cells (in vitro) | 8648614 |
| MT4 | EC50 | = | 110.0 | nM | 6.96 | Activity against HIV-2 in MT-4 cells (in vitro) | 8648614 |
| CEM-TK(+) | EC50 | = | 110.0 | nM | 6.96 | Activity against HIV-1 in CEM/TK cells (in vitro) | 8648614 |
| CCRF-CEM | EC50 | = | 150.0 | nM | 6.82 | Activity against HIV-1 in CEM cells (in vitro) | 8648614 |
| CCRF-CEM | EC50 | = | 150.0 | nM | 6.82 | Activity against HIV-2 in CEM cells (in vitro) | 8648614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648614 | 10.1021/jm950605j | MT4 | 3 |
| 8648614 | 10.1021/jm950605j | CCRF-CEM | 3 |
| 10514282 | 10.1021/jm9807104 | Human immunodeficiency virus 1 | 2 |
| 10514282 | 10.1021/jm9807104 | Human immunodeficiency virus | 2 |
| 8648614 | 10.1021/jm950605j | CEM-TK(+) | 1 |
| 10514282 | 10.1021/jm9807104 | No relevant target | 1 |
| 10514282 | 10.1021/jm9807104 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine