Compound Detail
CHEMBL222150
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(CCC(=O)OCOC(=O)C(C)C)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL222150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWHVNLGECWKICB-YAVZSSHRSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
2.67
ALogP
12
HBA
1
HBD
161.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.22 | 5.99 | 600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.9 | hr | - |
| T1/2 | 0.9 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 260.0 | nM | 6.58 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 1730.0 | nM | 5.76 | Antiviral activity against HIV2 ROD in CEM/TK- cells | 17335187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 2 | 2 |
| 17335187 | 10.1021/jm0613267 | No relevant target | 1 |
| 17335187 | 10.1021/jm0613267 | ADMET | 1 |
| 17335187 | 10.1021/jm0613267 | Serum | 1 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 1 |
| 17335187 | 10.1021/jm0613267 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine