Compound Detail
CHEMBL2368140
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Cc1cccc2c1OP(=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1O)OC2
Basic Information
| ChEMBL ID | CHEMBL2368140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHJYARJSYQQDFV-ZRCZOWOTSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
515.2
MW (Da)
2.59
ALogP
9
HBA
2
HBD
129.1
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 5.39 | 5.39 | 4110.0 | 1 |
| BK polyomavirus CHEMBL4888480 | EC50 | 4.38 | 4.38 | 41900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.29 | - | - |
| T1/2 | 7.79 | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 4110.0 | nM | 5.39 | Effective concentration for the inhibition of Epstein-Barr virus EBV-DNA synthes... | 12408726 |
| BK polyomavirus | EC50 | = | 41900.0 | nM | 4.38 | Antimicrobial activity against BK polyomavirus ATCC VR837 infected in human WI38... | 18285481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12408726 | 10.1021/jm0209275 | ADMET | 2 |
| 12408726 | 10.1021/jm0209275 | No relevant target | 1 |
| 12408726 | 10.1021/jm0209275 | Nucleic Acid | 1 |
| 12408726 | 10.1021/jm0209275 | P3HR-1 | 1 |
| 12408726 | 10.1021/jm0209275 | Unchecked | 1 |
| 18285481 | 10.1128/aac.01241-07 | BK polyomavirus | 1 |
| 18285481 | 10.1128/aac.01241-07 | ADMET | 1 |
| 18285481 | 10.1128/aac.01241-07 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine