Compound Detail
CHEMBL4797903
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CCCCCCCCCC(=O)c1ccc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL4797903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQNNFKBNPVZGNS-ISJGIBHGSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
726.5
MW (Da)
4.38
ALogP
13
HBA
5
HBD
250.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.18 | 5.12 | 6600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 30.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 6600.0 | nM | 5.18 | Antiviral activity against HIV1 3B infected in human CEM/0 cells assessed as inh... | 33186038 |
| Human immunodeficiency virus 1 | EC50 | = | 8800.0 | nM | 5.06 | Antiviral activity against HIV2 ROD infected in human CEM/0 cells assessed as in... | 33186038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33186038 | 10.1021/acs.jmedchem.0c01293 | Human immunodeficiency virus 1 | 3 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | Unchecked | 3 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | ADMET | 2 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | CCRF-CEM | 1 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | DNA polymerase beta | 1 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | DNA polymerase alpha catalytic subunit | 1 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine