Compound Detail
CHEMBL487410
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Basic Information
| ChEMBL ID | CHEMBL487410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJFRARRSVSKXNY-KXUCPTDWSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
-0.17
ALogP
8
HBA
3
HBD
110.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.7
IC50 3 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase, cytosolic CHEMBL2883 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 4.56 | 4.56 | 27500.0 | 1 |
| Moloney murine leukemia virus CHEMBL613500 | EC50 | 4.2 | 4.2 | 63000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.0 | hr | - |
| T1/2 | 0.08333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase, cytosolic | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant TK1-mediated phosphorylation of [CH3-3H]deoxythymidine | 18556209 |
| Human immunodeficiency virus 1 | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against HIV1 3B in CEM/0 cells assessed as inhibition of viru... | 18556209 |
| Human immunodeficiency virus 2 | EC50 | = | 27500.0 | nM | 4.56 | Antiviral activity against HIV2 ROD in CEM/0 cells assessed as inhibition of vir... | 18556209 |
| Moloney murine leukemia virus | EC50 | = | 63000.0 | nM | 4.2 | Inhibition of murine sarcoma virus-induced transformation of mouse embryo fibrob... | 18556209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 2 | 2 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Thymidine kinase, cytosolic | 2 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | No relevant target | 2 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Human immunodeficiency virus 1 | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | ADMET | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | NON-PROTEIN TARGET | 1 |
| 18556209 | 10.1016/j.bmc.2008.05.065 | Moloney murine leukemia virus | 1 |
Data from ChEMBL 36 via Core Engine