Compound Detail
CHEMBL222741
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Cc1cc(C=O)cc2c1OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL222741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZCROKDHIICKSV-HZZXRAHOSA-N |
2
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
434.3
MW (Da)
2.15
ALogP
9
HBA
1
HBD
125.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.35 | 6.35 | 450.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.9 | 5.625 | 1270.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.35 | hr | - |
| T1/2 | 0.35 | hr | - |
| T1/2 | 0.7 | hr | - |
| T1/2 | 0.35 | hr | - |
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 450.0 | nM | 6.35 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 1 | EC50 | = | 450.0 | nM | 6.35 | Antiviral activity against HIV1 in human wild type CEM/0 cellss | 18834186 |
| Human immunodeficiency virus 2 | EC50 | = | 1270.0 | nM | 5.9 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 1270.0 | nM | 5.9 | Antiviral activity against HIV2 in human wild type CEM/0 cellss | 18834186 |
| Human immunodeficiency virus 2 | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against HIV2 ROD in CEM/TK- cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against HIV2 in thymidine kinase deficient human CEM/TK- cell... | 18834186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18834186 | 10.1021/jm800853p | No relevant target | 3 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 2 | 2 |
| 18834186 | 10.1021/jm800853p | Human immunodeficiency virus 2 | 2 |
| 17335187 | 10.1021/jm0613267 | No relevant target | 1 |
| 17335187 | 10.1021/jm0613267 | CCRF-CEM | 1 |
| 17335187 | 10.1021/jm0613267 | ADMET | 1 |
| 17335187 | 10.1021/jm0613267 | Serum | 1 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 1 |
| 18834186 | 10.1021/jm800853p | Human immunodeficiency virus 1 | 1 |
| 18834186 | 10.1021/jm800853p | ADMET | 1 |
| 18834186 | 10.1021/jm800853p | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine