Compound Detail
CHEMBL564211
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Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2c1C(=O)CC(C)(C)C2
Basic Information
| ChEMBL ID | CHEMBL564211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMOSGTTYAFQMSD-KOMQPUFPSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
3.15
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.76
IC50 1 meas. best 4.52
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 5.76 | 5.76 | 1750.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 5.65 | 5.65 | 2240.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 16.0 | nM | 7.8 | Binding affinity to pig spleen Hsp90 ATPase pocket by Bradford assay | 19552433 |
| Human alphaherpesvirus 2 | EC50 | = | 1750.0 | nM | 5.76 | Antiviral activity against HSV2 strain 333 infected in african green monkey Vero... | 22704890 |
| Human alphaherpesvirus 1 | EC50 | = | 2240.0 | nM | 5.65 | Antiviral activity against HSV1 strain F ATCC VR733 infected in african green mo... | 22704890 |
| Heat shock protein HSP90 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Hsp90 in human AU565 cells assessed as Her2 degradation after 24 h... | 19552433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22704890 | 10.1016/j.bmcl.2012.05.079 | Human alphaherpesvirus 1 | 9 |
| 22704890 | 10.1016/j.bmcl.2012.05.079 | Human alphaherpesvirus 2 | 3 |
| 22704890 | 10.1016/j.bmcl.2012.05.079 | Unchecked | 2 |
| 19552433 | 10.1021/jm900230j | Unchecked | 1 |
| 19552433 | 10.1021/jm900230j | Heat shock protein HSP90 | 1 |
| 22704890 | 10.1016/j.bmcl.2012.05.079 | MRC5 | 1 |
| 22704890 | 10.1016/j.bmcl.2012.05.079 | Vero | 1 |
Data from ChEMBL 36 via Core Engine