| Compound Info | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||
| ID | Cluster | Name | Target | MolWt | |||||
|
NAs.000503 | 2 |
|
660.470 | |||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C23H30N6O13P2/c24-20-14-22(27-7-26-20)29(8-28-14)23-18(33)16(31)13(42-23)6-40-44(37,38)9-43(35,36)39-5-12-15(30)17(32)19(41-12)10-2-1-3-11(4-10)21(25)34/h1-4,7-8,12-13,15-19,23,30-33H,5-6,9H2,(H2,25,34)(H,35,36)(H,37,38)(H2,24,26,27)/t12-,13+,15-,16+,17-,18+,19+,23+/m1/s1 |
| InChI Key | VTBRDAVDKUPNCF-LGUPZVGRSA-N |
| SMILES | NC(=O)c1cccc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c1 |
| Molecular Formula | C23H30N6O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.650 | Computed by RDKit |
| Heavy Atom Count | 44 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 16 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 305.150 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| K562 | IC50 | = | 60000.0 | nM | Tested for inhibition of growth in human erythroleukemia K-562 cells. | CHEMBL1130411 |
| K562 | Control | = | 90.0 | % | Inhibition of growth in human erythroleukemia K-562 cells (% of untreated control) | CHEMBL1130411 |
| K562 | Benzidine positive cells | = | 45.0 | % | Differentiation of K-562 cells at 60 uM with out coadministration of guanosine | CHEMBL1130411 |
| K562 | Benzidine positive cells | = | 15.0 | % | Differentiation of K-562 cells at 60 uM with coadministration of guanosine | CHEMBL1130411 |
| K562 | Benzidine positive cells | = | 75.0 | % | Differentiation of K-562 cells at 120 uM with out coadministration of guanosine | CHEMBL1130411 |
| K562 | Benzidine positive cells | = | 17.0 | % | Differentiation of K-562 cells at 120 uM with coadministration of guanosine | CHEMBL1130411 |
| Inosine-5'-monophosphate dehydrogenase 2 | IC50 | = | 800.0 | nM | The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 | CHEMBL1130108 |
| K562 | IC50 | = | 68000.0 | nM | Antiproliferative activity against K562 erythroid leukemic cells was determined. | CHEMBL1130108 |
| K562 | Concentration | = | 15.0 | uM | The concentration used to induce differentiation in K562 cells | CHEMBL1130108 |
| K562 | Positive cells | = | 9.5 | % | 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 | = | 0.6 | % | Percentage of benzidine positive cells is divided by the concentration used. | CHEMBL1130108 |
| K562 | Concentration | = | 60.0 | uM | The concentration used. | CHEMBL1130108 |
| K562 | Positive cells | = | 45.0 | % | 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 | = | 0.8 | % | Percentage of benzidine positive cells is divided by the concentration used. | CHEMBL1130108 |