Compound Detail
CHEMBL1807161
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C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1807161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTVPOIHPHILOIU-ZMZPBXSZSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
660.4
MW (Da)
3.12
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.3
EC50 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Felid alphaherpesvirus 1 CHEMBL612743 | EC50 | 4.94 | 4.94 | 11600.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.41 | 4.41 | 39000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Felid alphaherpesvirus 1 | EC50 | = | 11600.0 | nM | 4.94 | Antiviral activity against Feline herpesvirus infected in cat CRFK cells assesse... | 21696963 |
| Human alphaherpesvirus 3 | EC50 | = | 39000.0 | nM | 4.41 | Antiviral activity against Varicella-zoster virus OKA expressing thymidine kinas... | 21696963 |
| L1210 | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferation activity against mouse L1210 cells after 2 days by coulter cou... | 21696963 |
| FM3A | IC50 | = | 91000.0 | nM | 4.04 | Antiproliferation activity against mouse FM3A cells after 2 days by coulter coun... | 21696963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696963 | 10.1016/j.bmc.2011.05.037 | HEL | 2 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | Human betaherpesvirus 5 | 2 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | Human alphaherpesvirus 3 | 2 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | Human alphaherpesvirus 1 | 2 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | HeLa | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | CCRF-CEM | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | FM3A | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | L1210 | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | ADMET | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | Vaccinia virus | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | Human alphaherpesvirus 2 | 1 |
| 21696963 | 10.1016/j.bmc.2011.05.037 | Felid alphaherpesvirus 1 | 1 |
Data from ChEMBL 36 via Core Engine