Compound Detail
CHEMBL510489
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(CCC(=O)NCC(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL510489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTJMDELWNYJIDW-AZSNOSQRSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.5
MW (Da)
2.82
ALogP
11
HBA
2
HBD
164.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.4 | 6.365 | 400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.2 | hr | - |
| T1/2 | 4.8 | hr | Homo sapiens |
| 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 | = | 310.0 | nM | 6.51 | Antiviral activity against HIV1 in human CEM cells | 18826203 |
| Human immunodeficiency virus 2 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against HIV2 ROD in thymidine kinase deficient human CEM cell... | 18826203 |
| Human immunodeficiency virus 2 | EC50 | = | 470.0 | nM | 6.33 | Antiviral activity against HIV2 ROD in human CEM cells | 18826203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18826203 | 10.1021/jm800815b | CCRF-CEM | 2 |
| 18826203 | 10.1021/jm800815b | Human immunodeficiency virus 2 | 2 |
| 18826203 | 10.1021/jm800815b | No relevant target | 1 |
| 18826203 | 10.1021/jm800815b | Human immunodeficiency virus 1 | 1 |
| 18826203 | 10.1021/jm800815b | Serum | 1 |
Data from ChEMBL 36 via Core Engine