| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000132 | 4 |
|
671.450 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H24FN7O13P2S/c20-9-7(39-19(12(9)29)27-5-25-10-15(21)23-4-24-17(10)27)1-36-41(32,33)40-42(34,35)37-2-8-11(28)13(30)14(38-8)18-26-6(3-43-18)16(22)31/h3-5,7-9,11-14,19,28-30H,1-2H2,(H2,22,31)(H,32,33)(H,34,35)(H2,21,23,24)/t7-,8+,9-,11+,12-,13+,14+,19-/m0/s1 |
| InChI Key | GKVVJZPLCCETPD-ZPUKAJLSSA-N |
| SMILES | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3F)[C@@H](O)[C@H]2O)n1 |
| Molecular Formula | C19H24FN7O13P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.327 | Computed by RDKit |
| Heavy Atom Count | 43 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 18 | Computed by RDKit |
| Hydrogen Bond Donor Count | 7 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 307.040 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 2 | Kii | = | 0.7 | uM | Inhibitory binding constant was determined against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II) from intercept of Michaelis-Menten plot | CHEMBL1128279 |
| Inosine-5'-monophosphate dehydrogenase 2 | Kis | = | 1.5 | uM | Inhibitory binding constant was determined against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II) from slope of Michaelis-Menten plot | CHEMBL1128279 |
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 700.0 | nM | The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 | CHEMBL1130108 |
| K562 | IC50 | = | 3200.0 | nM | Antiproliferative activity against K562 erythroid leukemic cells was determined. | CHEMBL1130108 |
| K562 | Concentration | = | 2.5 | uM | The concentration used to induce differentiation in K562 cells | CHEMBL1130108 |
| K562 | Positive cells | = | 26.0 | % | The ability to induce differentiation in K562 cells was estimated by determining the fraction of benzidine positive cells converted following incubation with the compound. | CHEMBL1130108 |
| Unchecked | Concentration | = | 10.4 | % | Percentage of benzidine positive cells is divided by the concentration used. | CHEMBL1130108 |