| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001925 | 2 |
|
685.520 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C26H33N5O13P2/c1-12(4-5-14-19(32)17-15(7-41-26(17)35)13(2)22(14)40-3)6-42-45(36,37)11-46(38,39)43-8-16-20(33)21(34)25(44-16)31-10-30-18-23(27)28-9-29-24(18)31/h4,9-10,16,20-21,25,32-34H,5-8,11H2,1-3H3,(H,36,37)(H,38,39)(H2,27,28,29)/b12-4+/t16-,20-,21-,25-/m0/s1 |
| InChI Key | MCYWJNDIVYMDSF-XDKQCGSTSA-N |
| SMILES | COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2 |
| Molecular Formula | C26H33N5O13P2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.271 | Computed by RDKit |
| Heavy Atom Count | 46 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 16 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 12 | Computed by RDKit |
| Topological Polar Surface Area | 268.130 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 520.0 | nM | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I) | CHEMBL1135710 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 380.0 | nM | Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II) | CHEMBL1135710 |
| K562 | IC50 | = | 100.0 | nM | Concentration of the Antiproliferative compound required for the 50% inhibition of Growth against K562 cells | CHEMBL1135710 |
| K562 | Effect | = | 95.0 | % | Compound effect on differentiation of K562 cells, % of benzidine positive cells at 1.5 uM | CHEMBL1135710 |
| K562 | Effect | = | 63.3 | % | Compound effect on differentiation of K562 cells, % of benzidine positive cells at 1.0 uM | CHEMBL1135710 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 520.0 | nM | Inhibition of human IMPDH1 | CHEMBL1145329 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 380.0 | nM | Inhibition of human IMPDH2 | CHEMBL1145329 |