| Compound Info | |||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||||||
|
NAs.001785 | 7 |
|
475.457 | |||||||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C25H21N3O7/c1-32-17-10-15(11-18(12-17)33-2)26-21(29)14-27-22-19-7-3-4-8-20(19)35-23(22)24(30)28(25(27)31)13-16-6-5-9-34-16/h3-12H,13-14H2,1-2H3,(H,26,29) |
| InChI Key | KJKXUFNTXCABCE-UHFFFAOYSA-N |
| SMILES | COc1cc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3oc4ccccc4c32)cc(OC)c1 |
| Molecular Formula | C25H21N3O7 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | 3.207 | Computed by RDKit |
| Heavy Atom Count | 35 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 9 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| Topological Polar Surface Area | 117.840 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Microtubule-associated protein tau | Potency | = | 10000.0 | nM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | CHEMBL1201862 |
| DNA polymerase beta | Potency | = | 891.3 | nM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | CHEMBL1201862 |
| Nuclear factor erythroid 2-related factor 2 | Potency | 29092.9 | nM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | CHEMBL1201862 | |
| HepG2 | Potency | 631.0 | nM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | CHEMBL1201862 | |
| Glucagon-like peptide 1 receptor | Potency | 10000.0 | nM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | CHEMBL1201862 | |
| Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Potency | 56234.1 | nM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | CHEMBL1201862 | |