Compound Detail
CHEMBL542621
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCC(C)[C@H](N)C(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(=O)[C@@H](N)C(C)CC.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL542621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKWBSDGJEJZIKE-HCUZYZGNSA-N |
| Parent Compound | CHEMBL1191513 |
| Active Moiety | CHEMBL1191513 |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
0.95
ALogP
12
HBA
4
HBD
194.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vero CHEMBL391 | EC50 | 4.37 | 4.37 | 42300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 168.0 | hr | - |
| T1/2 | 52.9 | hr | - |
| T1/2 | 11.4 | hr | - |
| T1/2 | 9.8 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vero | EC50 | = | 42300.0 | nM | 4.37 | Compound was tested for its antiviral activity against HSV-1(KOS strain) in vero... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00329-0 | ADMET | 4 |
| - | 10.1016/0960-894X(96)00329-0 | Vero | 1 |
| - | 10.1016/0960-894X(96)00329-0 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine