| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.000469 | 7 |
|
293.374 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C17H19N5/c1-21(11-13-7-3-2-4-8-13)16-15-17(19-12-18-16)22-10-6-5-9-14(22)20-15/h2-4,7-8,12H,5-6,9-11H2,1H3 |
| InChI Key | RMVSBLHFDJXMOO-UHFFFAOYSA-N |
| SMILES | CN(Cc1ccccc1)c1ncnc2c1nc1n2CCCC1 |
| Molecular Formula | C17H19N5 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 2.799 | Computed by RDKit |
| Heavy Atom Count | 22 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| Topological Polar Surface Area | 46.840 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA polymerase beta | Potency | = | 100000.0 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | CHEMBL1201862 |
| Mothers against decapentaplegic homolog 3 | Potency | 35481.3 | nM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | CHEMBL1201862 | |
| HEK293 | Potency | 12589.3 | nM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | CHEMBL1201862 | |
| Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 56234.1 | nM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | CHEMBL1201862 | |