Compound Detail
CHEMBL3142658
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CC1(Br)C(=O)NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)C1N=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL3142658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRPDFPMWHYGCCS-KOGJUGEJSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
364.2
MW (Da)
-0.20
ALogP
6
HBA
3
HBD
147.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.82
IC50 2 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Human gammaherpesvirus 4 CHEMBL613124 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 15000.0 | nM | 4.82 | In vitro antiviral activity against Human cytomegalovirus (HCMV) was determined | 11814776 |
| Human gammaherpesvirus 4 | EC50 | = | 16000.0 | nM | 4.8 | In vitro antiviral activity against Epstein Barr virus (EBV) was determined | 11814776 |
| CCRF-CEM | IC50 | = | 73000.0 | nM | 4.14 | In vitro anti-HIV screen using HIV-1 infected CD4 lymphocytes (CEM cell line), d... | 11814776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11814776 | 10.1016/s0960-894x(01)00735-1 | CCRF-CEM | 2 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human alphaherpesvirus 1 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human alphaherpesvirus 2 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human betaherpesvirus 5 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human gammaherpesvirus 4 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Human alphaherpesvirus 3 | 1 |
| 11814776 | 10.1016/s0960-894x(01)00735-1 | Tumor Cell line | 1 |
Data from ChEMBL 36 via Core Engine