| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.000053 | 7 |
|
519.522 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C24H25N9O5/c1-31(24-25-10-15(11-26-24)23(34)30-35)12-18-27-19-21(32(18)2)28-20(29-22(19)33-5-7-36-8-6-33)14-3-4-16-17(9-14)38-13-37-16/h3-4,9-11,35H,5-8,12-13H2,1-2H3,(H,30,34) |
| InChI Key | JSWBEZKWVWBEIP-UHFFFAOYSA-N |
| SMILES | CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc4c(c3)OCO4)nc2n1C)c1ncc(C(=O)NO)cn1 |
| Molecular Formula | C24H25N9O5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.141 | Computed by RDKit |
| Heavy Atom Count | 38 | Computed by RDKit |
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 13 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 152.880 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| PI3-kinase p110-alpha/p85-alpha | IC50 | > | 1000.0 | nM | Inhibition of full length recombinant human His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system incubated for 1 hr by kinase-glo assay | CHEMBL3826921 |
| Histone deacetylase 1 | IC50 | = | 0.97 | nM | Inhibition of full length C-terminal His/FLAG-tagged human recombinant HDAC1 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay | CHEMBL3826921 |
| MV4-11 | IC50 | = | 4.09 | nM | Cytotoxicity against human MV4-11 cells assessed as growth inhibition after 24 hrs by MTT assay | CHEMBL3826921 |
| NON-PROTEIN TARGET | IC50 | = | 18.48 | nM | Cytotoxicity against human A2780S cells assessed as growth inhibition after 24 hrs by MTT assay | CHEMBL3826921 |
| NON-PROTEIN TARGET | IC50 | = | 9.25 | nM | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 24 hrs by MTT assay | CHEMBL3826921 |