Detailed information for compound 829181
Basic information
Technical information
- TDR Targets ID: 829181
- Name: 2-(4-methoxyphenyl)-5-methyl-N-[3-(trifluorom ethyl)phenyl]-[1,2,4]triazolo[5,1-b]pyrimidin -7-amine
- MW: 399.369 | Formula: C20H16F3N5O
-
H donors: 1
H acceptors: 3
LogP: 4.89
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1)c1nn2c(n1)nc(cc2Nc1cccc(c1)C(F)(F)F)C
- InChi: 1S/C20H16F3N5O/c1-12-10-17(25-15-5-3-4-14(11-15)20(21,22)23)28-19(24-12)26-18(27-28)13-6-8-16(29-2)9-7-13/h3-11,25H,1-2H3
- InChiKey: DDOKJTOWUAQMTK-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [2-(4-methoxyphenyl)-5-methyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]-[3-(trifluoromethyl)phenyl]amine
- D245-0282
- NCGC00117573-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Equus caballus | Ferritin light chain | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed) kappa | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | expressed protein | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma japonicum | Ferritin, putative | Ferritin light chain | 175 aa | 144 aa | 24.3 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 142 aa | 29.6 % |
| Schistosoma mansoni | apoferritin-2 | Ferritin light chain | 175 aa | 146 aa | 28.8 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 43.9 % |
| Schistosoma mansoni | ferritin | Ferritin light chain | 175 aa | 171 aa | 44.4 % |
| Echinococcus multilocularis | expressed protein | Ferritin light chain | 175 aa | 146 aa | 30.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | DNA polymerase eta | 0.0017 | 0.1129 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1831 | 0.0792 |
| Giardia lamblia | DINP protein human, muc B family | 0.0025 | 0.333 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.005 | 1 | 1 |
| Leishmania major | DNA polymerase kappa, putative,DNA polymerase IV, putative | 0.0025 | 0.333 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0025 | 0.333 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.0042 | 0.7799 | 0.7519 |
| Entamoeba histolytica | deoxycytidyl transferase, putative | 0.0017 | 0.1129 | 0.5 |
| Leishmania major | DNA polymerase kappa, putative | 0.0025 | 0.333 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Echinococcus multilocularis | dna polymerase kappa | 0.005 | 1 | 1 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Schistosoma mansoni | rab geranylgeranyl transferase alpha subunit | 0.0017 | 0.1129 | 0.5 |
| Trypanosoma brucei | DNA polymerase IV, putative | 0.005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0038 | 0.667 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1831 | 0.0792 |
| Trypanosoma brucei | unspecified product | 0.0042 | 0.7799 | 0.7519 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0038 | 0.667 | 0.6246 |
| Schistosoma mansoni | terminal deoxycytidyl transferase | 0.0017 | 0.1129 | 0.5 |
| Trichomonas vaginalis | DNA polymerase eta, putative | 0.005 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.002 | 0.1831 | 0.0792 |
| Toxoplasma gondii | BRCA1 C Terminus (BRCT) domain-containing protein | 0.0013 | 0 | 0.5 |
| Trypanosoma cruzi | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.005 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.005 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.005 | 1 | 0.5 |
| Brugia malayi | polk-prov protein | 0.0038 | 0.667 | 1 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0025 | 0.333 | 0.2481 |
| Trichomonas vaginalis | DNA polymerase IV / kappa, putative | 0.005 | 1 | 0.5 |
| Trypanosoma brucei | DNA polymerase kappa, putative | 0.0038 | 0.667 | 0.6246 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (binding) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 18.8876 uM | PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (binding) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 112.2018 uM | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL1331359
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.