Compound Detail
CHEMBL223918
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Cc1cc(CCC(=O)OCOC(=O)C(C)C)cc2c1OP(=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL223918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUAFPBYSESEVBX-FBENAQIVSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
578.5
MW (Da)
2.97
ALogP
12
HBA
1
HBD
161.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.28 | 5.44 | 530.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.3 | hr | - |
| T1/2 | 0.25 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against HIV1 in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against HIV2 ROD in CEM/0 cells | 17335187 |
| Human immunodeficiency virus 2 | EC50 | = | 25000.0 | nM | 4.6 | 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