Compound Detail
CHEMBL2115349
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
CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL2115349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPXCEMUJBTUFGO-ARFHVFGLSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
1.85
ALogP
8
HBA
4
HBD
125.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.64
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase alpha catalytic subunit CHEMBL1828 | Ki | 5.64 | 4.91 | 2300.0 | 3 |
| Thymidine kinase CHEMBL1820 | EC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase alpha catalytic subunit | Ki | = | 2300.0 | nM | 5.64 | Compound was tested for its inhibitory activity against HeLa DNA polymerase alph... | 6694166 |
| DNA polymerase alpha catalytic subunit | Ki | = | 22000.0 | nM | 4.66 | Compound was tested for its inhibitory activity against HeLa DNA polymerase alph... | 6694166 |
| Thymidine kinase | EC50 | = | 25000.0 | nM | 4.6 | Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... | 2840499 |
| DNA polymerase alpha catalytic subunit | Ki | = | 37000.0 | nM | 4.43 | Compound was tested for its inhibitory activity against HeLa DNA polymerase alph... | 6694166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6694166 | 10.1021/jm00368a012 | DNA polymerase alpha catalytic subunit | 3 |
| 2840499 | 10.1021/jm00403a004 | Thymidine kinase | 1 |
Data from ChEMBL 36 via Core Engine