| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.003824 | 0 |
|
241.247 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H15N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,5-6,8-9,14-15H,4H2,1H3,(H2,11,12,16)/t5-,6-,8+,9-/m1/s1 |
| InChI Key | DYPDKNUWDNOWPU-MTSNSDSCSA-N |
| SMILES | C[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O |
| Molecular Formula | C10H15N3O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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|
| Calculated Properties | ||
|---|---|---|
| logP | -1.288 | Computed by RDKit |
| Heavy Atom Count | 17 | Computed by RDKit |
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 110.600 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| L1210 | IC50 | = | 40.0 | ug.mL-1 | Concentration required for 50% inhibition of cell growth of L1210 leukemic cell lines in mouse. | CHEMBL1125887 |
| Deoxycytidine kinase | Km | = | 46200.0 | nM | Activity of human dCK expressed in HepG2 cells assessed as phosphorylation by coupled enzyme assay | CHEMBL1142170 |
| Deoxycytidine kinase | Kcat/Km | = | 0.001 | /uM/s | Ratio of Kcat to Km for human dCK expressed in HepG2 cells | CHEMBL1142170 |
| Deoxycytidine kinase | Kcat | = | 0.048 | /s | Activity of human dCK expressed in HepG2 cells assessed as phosphorylation by coupled enzyme assay | CHEMBL1142170 |