Compound Detail
CHEMBL221610
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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cc(Br)ccc4O3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL221610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNNOCDWNTOZSIT-NQMRZEFVSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.2
MW (Da)
2.80
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.58 | 5.7 | 260.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.88 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 260.0 | nM | 6.58 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 15000.0 | nM | 4.82 | 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 | CCRF-CEM | 1 |
| 17335187 | 10.1021/jm0613267 | ADMET | 1 |
| 17335187 | 10.1021/jm0613267 | Serum | 1 |
| 17335187 | 10.1021/jm0613267 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine