Compound Detail
CHEMBL445596
4'-THIOTHYMIDINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL445596 |
| Name | 4'-THIOTHYMIDINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVUDHNYLTWOARV-XLPZGREQSA-N |
6
Targets
6
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
-0.80
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
IC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cowpox virus CHEMBL612672 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cowpox virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against Cowpox virus Brighton infected in HFF assessed as red... | 19029322 |
| Vaccinia virus | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against Vaccinia virus Copenhagen infected in HFF assessed as... | 19029322 |
| L1210 | IC50 | = | 120.0 | nM | 6.92 | The concentration required to produce a 50% reduction in the rate of cell prolif... | 1652015 |
| HEp-2 | IC50 | = | 140.0 | nM | 6.85 | The concentration required to produce a 50% inhibition of clone formation in hum... | 1652015 |
| Human alphaherpesvirus 2 | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against HSV2 MS infected in HFF after 3 days by plaque reduct... | 19770274 |
| CCRF-CEM | IC50 | = | 670.0 | nM | 6.17 | The concentration required to inhibit cell growth to 50% of untreated controls i... | 1652015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19029322 | 10.1128/aac.01257-08 | Vaccinia virus | 4 |
| 1654428 | 10.1021/jm00113a016 | MRC5 | 3 |
| 1654428 | 10.1021/jm00113a016 | Mus musculus | 3 |
| 1654428 | 10.1021/jm00113a016 | MT4 | 2 |
| 1654428 | 10.1021/jm00113a016 | Vero | 2 |
| 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 |
| 1652015 | 10.1021/jm00112a007 | L1210 | 1 |
| 1652015 | 10.1021/jm00112a007 | HEp-2 | 1 |
| 1652015 | 10.1021/jm00112a007 | CCRF-CEM | 1 |
| 18272369 | 10.1016/j.bmc.2008.01.038 | Thymidine phosphorylase | 1 |
| 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