Compound Detail
CHEMBL3350412
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CSCOC1(C)COC(C)(CC(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])C1
Basic Information
| ChEMBL ID | CHEMBL3350412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXWWWQKRJDULJL-BVZIGLSBSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
2.02
ALogP
10
HBA
1
HBD
157.6
PSA (Ų)
0.18
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.85
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 140.0 | nM | 6.85 | Anti-HIV activity against HIV-2 infected CEM/0 cell lines. | - |
| CCRF-CEM | EC50 | = | 200.0 | nM | 6.7 | Anti-HIV activity against HIV-1 infected CEM/0 cell lines. | - |
| C8166 | EC50 | = | 320.0 | nM | 6.5 | Anti-HIV activity against HIV-1 infected C8166 cell lines | - |
| JM1 | EC50 | = | 100000.0 | nM | 4.0 | Anti-HIV activity against HIV-1 infected JM cell lines | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00443-X | CCRF-CEM | 3 |
| - | 10.1016/0960-894X(96)00443-X | C8166 | 2 |
| - | 10.1016/0960-894X(96)00443-X | JM1 | 2 |
| - | 10.1016/0960-894X(96)00443-X | CEM-TK(+) | 1 |
| - | 10.1016/0960-894X(96)00443-X | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine