Compound Detail
CHEMBL3358096
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CCOc1cc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)ccc1OCCOCCOCCOC
Basic Information
| ChEMBL ID | CHEMBL3358096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCIRQJMVFQSFQG-QGZVFWFLSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
4.38
ALogP
12
HBA
2
HBD
136.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.9
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Deoxycytidine kinase CHEMBL2447 | IC50 | 8.9 | 8.2 | 1.2 | 2 |
| Deoxycytidine kinase CHEMBL2447 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Deoxycytidine kinase | IC50 | = | 1.25 | nM | 8.9 | Inhibition of dCK in human CCRF-CEM cells assessed as inhibition of [3H]-dC upta... | 25341194 |
| Deoxycytidine kinase | Ki | = | 14.0 | nM | 7.85 | Apparent inhibition of human dCK by steady-state kinetic assay | 25341194 |
| Deoxycytidine kinase | IC50 | = | 31.7 | nM | 7.5 | Apparent inhibition of human dCK assessed as phosphorylation activity by spectro... | 25341194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25341194 | 10.1021/jm501124j | Deoxycytidine kinase | 3 |
Data from ChEMBL 36 via Core Engine