Compound Detail
CHEMBL293201
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COC(=O)C(C)CNP(=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1C[C@@H](n2cnc3c(N)ncnc32)CO1
Basic Information
| ChEMBL ID | CHEMBL293201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFXNKAOHZHZMHR-VLQDXYMISA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.4
MW (Da)
2.21
ALogP
13
HBA
2
HBD
195.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.66
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 14.5 | hr | - |
| T1/2 | 4.3 | hr | Homo sapiens |
| T1/2 | 1.8 | hr | - |
| T1/2 | - | hr | Sus scrofa |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | EC50 | = | 220.0 | nM | 6.66 | Effective dose to achieve 50% protection of MT-4 cells from acutely infected HIV... | 8642557 |
| C8166 | EC50 | = | 3000.0 | nM | 5.52 | Effective dose to achieve 50% protection of C8166 cells acutely infected with HI... | 8642557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8642557 | 10.1021/jm9507338 | ADMET | 2 |
| 8642557 | 10.1021/jm9507338 | MT4 | 2 |
| 8642557 | 10.1021/jm9507338 | Unchecked | 2 |
| 8642557 | 10.1021/jm9507338 | C8166 | 2 |
| 8642557 | 10.1021/jm9507338 | Homo sapiens | 1 |
| 8642557 | 10.1021/jm9507338 | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine