Compound Detail
CHEMBL4779618
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CCCCCCCCCC(=O)c1ccc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL4779618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWPFSWCMIHQFHN-RBZQAINGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
735.6
MW (Da)
4.95
ALogP
15
HBA
5
HBD
265.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| 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 | = | 10000.0 | nM | 5.0 | Antiviral activity against HIV1 3B infected in human CEM/0 cells assessed as inh... | 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 | 2 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | ADMET | 1 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | CCRF-CEM | 1 |
| 33186038 | 10.1021/acs.jmedchem.0c01293 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine