Compound Detail
CHEMBL2115337
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COc1ccc2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
Basic Information
| ChEMBL ID | CHEMBL2115337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBLXZRJBLDJTEI-CCWRPAJNSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
2.04
ALogP
9
HBA
1
HBD
118.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | EC50 | 6.75 | 6.3367 | 180.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 28.3 | hr | - |
| T1/2 | 7.2 | hr | - |
| T1/2 | 1.07 | hr | - |
| T1/2 | 7.2 | hr | - |
| T1/2 | 4.3 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 180.0 | nM | 6.75 | Antiviral activity was measured on HIV-1 in wild-type CEM/O cells | 9554875 |
| CCRF-CEM | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity was measured on HIV-2 in wild-type CEM/O cells | 9554875 |
| CCRF-CEM | EC50 | = | 800.0 | nM | 6.1 | Antiviral activity was measured on HIV-2 in mutant thymidine kinase-deficient CE... | 9554875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554875 | 10.1021/jm970664s | ADMET | 6 |
| 9554875 | 10.1021/jm970664s | CCRF-CEM | 4 |
Data from ChEMBL 36 via Core Engine