Compound Detail
CHEMBL4637807
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CCCCCCCCCCCCCCCCOC(=O)Oc1ccc(COP(=O)(OCCC#N)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 | CHEMBL4637807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEFGSSKGNMSGTP-DMBDSAFYSA-N |
| Parent Compound | CHEMBL4650916 |
| Active Moiety | CHEMBL4650916 |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
891.8
MW (Da)
8.80
ALogP
16
HBA
3
HBD
261.2
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 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.52 | 6.0967 | 300.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 56.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against HIV2 ROD infected in human CEM/0 cells assessed as in... | 32421343 |
| Human immunodeficiency virus 1 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against HIV1 3B infected in human CEM/0 cells assessed as inh... | 32421343 |
| Human immunodeficiency virus 1 | EC50 | = | 3260.0 | nM | 5.49 | 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 | Human immunodeficiency virus 1 | 3 |
| 32421343 | 10.1021/acs.jmedchem.0c00271 | CCRF-CEM | 1 |
| 32421343 | 10.1021/acs.jmedchem.0c00271 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine