| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000818 | 4 |
|
703.467 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C20H25F2N7O13P2S/c21-20(22,43(35,36)39-1-7-10(30)12(32)14(41-7)18-28-6(3-45-18)16(24)34)44(37,38)40-2-8-11(31)13(33)19(42-8)29-5-27-9-15(23)25-4-26-17(9)29/h3-5,7-8,10-14,19,30-33H,1-2H2,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t7-,8+,10-,11+,12-,13+,14-,19+/m1/s1 |
| InChI Key | UJHDGCFBTZKGCD-DVEZZWKBSA-N |
| SMILES | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1 |
| Molecular Formula | C20H25F2N7O13P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | -1.601 | Computed by RDKit |
| Heavy Atom Count | 45 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 18 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 318.040 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 300.0 | nM | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I) | CHEMBL1135710 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 300.0 | nM | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II) | CHEMBL1135710 |
| K562 | IC50 | = | 11000.0 | nM | Concentration of the Antiproliferative compound required for the 50% inhibition of Growth against K562 cells | CHEMBL1135710 |
| K562 | Effect | = | 48.0 | % | Compound effect on differentiation of K562 cells, % of benzidine positive cells at 14 uM | CHEMBL1135710 |
| K562 | Effect | = | 3.4 | % | Compound effect on differentiation of K562 cells, % of benzidine positive cells at 1.0 uM | CHEMBL1135710 |
| Inosine-5'-monophosphate dehydrogenase 2 | Kii | = | 0.17 | 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 | = | 0.3 | 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 | = | 300.0 | nM | The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 | CHEMBL1130108 |
| K562 | IC50 | = | 11000.0 | nM | Antiproliferative activity against K562 erythroid leukemic cells was determined. | CHEMBL1130108 |
| K562 | Concentration | = | 14.0 | uM | The concentration used to induce differentiation in K562 cells | CHEMBL1130108 |
| K562 | Positive cells | = | 48.0 | % | 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 | = | 3.4 | % | Percentage of benzidine positive cells is divided by the concentration used. | CHEMBL1130108 |