Compound Detail
CHEMBL1629730
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Basic Information
| ChEMBL ID | CHEMBL1629730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQEKZSRSHRXMOS-RRKCRQDMSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
323.2
MW (Da)
-0.34
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.3
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cowpox virus CHEMBL612672 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| HFF CHEMBL614071 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cowpox virus | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against Cowpox virus Brighton infected in HFF assessed as red... | 19029322 |
| Vaccinia virus | EC50 | = | 90.0 | nM | 7.05 | Antiviral activity against Vaccinia virus Copenhagen infected in HFF assessed as... | 19029322 |
| HFF | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against HFF after 3 days by coulter counter assay | 19029322 |
| HFF | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against HFF after 3 days by Coulter counting analysis | 19770274 |
| Human alphaherpesvirus 2 | EC50 | = | 4800.0 | nM | 5.32 | Antiviral activity against HSV2 MS infected in HFF after 3 days by plaque reduct... | 19770274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19029322 | 10.1128/aac.01257-08 | Vaccinia virus | 4 |
| 19029322 | 10.1128/aac.01257-08 | Cowpox virus | 2 |
| 19029322 | 10.1128/aac.01257-08 | HFF | 2 |
| 19770274 | 10.1128/aac.00417-09 | HFF | 2 |
| 19770274 | 10.1128/aac.00417-09 | Human alphaherpesvirus 2 | 1 |
| 19770274 | 10.1128/aac.00417-09 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine