Compound Detail
CHEMBL5284680
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Basic Information
| ChEMBL ID | CHEMBL5284680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJDSHSSMZYNEPP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
346.3
MW (Da)
1.65
ALogP
8
HBA
5
HBD
140.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| DNA polymerase eta CHEMBL5542 | IC50 | 4.06 | 4.06 | 87500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for... | 36716583 |
| DNA polymerase eta | IC50 | = | 87500.0 | nM | 4.06 | Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue... | 36621139 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36716583 | 10.1016/j.bmc.2023.117179 | ADMET | 2 |
| 36716583 | 10.1016/j.bmc.2023.117179 | Replicase polyprotein 1ab | 1 |
| 36716583 | 10.1016/j.bmc.2023.117179 | No relevant target | 1 |
| 36716583 | 10.1016/j.bmc.2023.117179 | HEK293 | 1 |
| 36621139 | 10.1016/j.ejmech.2022.115044 | DNA polymerase eta | 1 |
Data from ChEMBL 36 via Core Engine