Compound Detail
CHEMBL4856158
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Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Nc3ccn([C@H]4CC[C@@H](CO)O4)c(=O)n3)OCCSC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4856158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBSXAWZNKBZNDK-METPZSGQSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
684.7
MW (Da)
2.60
ALogP
15
HBA
3
HBD
241.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.22 | 8.8033 | 0.6 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.3 | hr | Homo sapiens |
| T1/2 | 165.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.6 | nM | 9.22 | Antiviral activity against HIV-1 infected in human CEM-SS cells assessed as redu... | 33711763 |
| Human immunodeficiency virus 1 | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against HIV-1 infected in human CEM-TK(-) cells assessed as r... | 33711763 |
| Human immunodeficiency virus 1 | EC50 | = | 6.5 | nM | 8.19 | Antiviral activity against HIV-1 infected in human MT4 cells assessed as reducti... | 33711763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33711763 | 10.1016/j.ejmech.2021.113315 | ADMET | 5 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | Human immunodeficiency virus 1 | 3 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | CEM-SS | 1 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | MT4 | 1 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | CEM-TK(-) | 1 |
Data from ChEMBL 36 via Core Engine