Compound Detail
CHEMBL4633979
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CCCCCCCCCCCCOC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)OCCCC)cc2)OP(=O)(O)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.N.N
Basic Information
| ChEMBL ID | CHEMBL4633979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVAZSMZJCXPMIC-PBBQZRLFSA-N |
| Parent Compound | CHEMBL4650636 |
| Active Moiety | CHEMBL4650636 |
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
988.9
MW (Da)
9.84
ALogP
18
HBA
3
HBD
273.0
PSA (Ų)
0.02
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.77 | 6.2867 | 170.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 107.0 | hr | - |
| T1/2 | 0.28 | hr | Sus scrofa |
| 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 | = | 170.0 | nM | 6.77 | Antiviral activity against HIV2 ROD infected in human CEM/0 cells assessed as in... | 32421343 |
| Human immunodeficiency virus 1 | EC50 | = | 730.0 | nM | 6.14 | Antiviral activity against HIV1 3B infected in human CEM/0 cells assessed as inh... | 32421343 |
| Human immunodeficiency virus 1 | EC50 | = | 1120.0 | nM | 5.95 | Antiviral activity against HIV2 ROD infected in thymidine kinase-deficient human... | 32421343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32421343 | 10.1021/acs.jmedchem.0c00271 | No relevant target | 3 |
| 32421343 | 10.1021/acs.jmedchem.0c00271 | Unchecked | 3 |
| 32421343 | 10.1021/acs.jmedchem.0c00271 | Human immunodeficiency virus 1 | 3 |
| 32421343 | 10.1021/acs.jmedchem.0c00271 | ADMET | 1 |
| 32421343 | 10.1021/acs.jmedchem.0c00271 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine