Compound Detail
CHEMBL537633
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Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL537633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOAUSXZTCGCVMY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1188886 |
| Active Moiety | CHEMBL1188886 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.0
MW (Da)
5.71
ALogP
8
HBA
3
HBD
99.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidine kinase CHEMBL3415 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Thymidine kinase CHEMBL1820 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidine kinase | IC50 | = | 200.0 | nM | 6.7 | Inhibitory concentration against herpes simplex virus type 2 thymidine kinase | 15916444 |
| Thymidine kinase | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against herpes simplex virus type 1 thymidine kinase | 15916444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916444 | 10.1021/jm049059x | Thymidine kinase | 2 |
Data from ChEMBL 36 via Core Engine