Detailed information for compound 1410822
Basic information
Technical information
- TDR Targets ID: 1410822
- Name: N-[(4-fluorophenyl)methyl]-3-[2-(2-methoxyphe nyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-y l]propanamide
- MW: 432.49 | Formula: C25H25FN4O2
-
H donors: 1
H acceptors: 3
LogP: 3.86
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccccc1c1cc2n(n1)c(C)c(c(n2)C)CCC(=O)NCc1ccc(cc1)F
- InChi: 1S/C25H25FN4O2/c1-16-20(12-13-25(31)27-15-18-8-10-19(26)11-9-18)17(2)30-24(28-16)14-22(29-30)21-6-4-5-7-23(21)32-3/h4-11,14H,12-13,15H2,1-3H3,(H,27,31)
- InChiKey: SCCSOGFVCPAJKM-UHFFFAOYSA-N
Network
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Synonyms
- N-[(4-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanamide
- N-[(4-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)-5,7-dimethyl-6-pyrazolo[1,5-a]pyrimidinyl]propanamide
- N-(4-fluorobenzyl)-3-[2-(2-methoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propionamide
- MLS000871752
- N-(4-fluorobenzyl)-3-[2-(2-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
- SMR000309471
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
| Mycobacterium tuberculosis | Hypothetical protein | Nonstructural protein 1 | 230 aa | 202 aa | 23.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Brugia malayi | Cathepsin L-like cysteine proteinase | 0.04 | 0.3182 | 0.3182 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trypanosoma cruzi | cruzipain precursor, putative | 0.0593 | 1 | 1 |
| Schistosoma mansoni | SmCB2 peptidase (C01 family) | 0.0423 | 0.4014 | 0.4014 |
| Onchocerca volvulus | 0.0593 | 1 | 1 | |
| Onchocerca volvulus | Cathepsin L homolog | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.04 | 0.3182 | 0.3182 |
| Onchocerca volvulus | Cathepsin L homolog | 0.0593 | 1 | 1 |
| Echinococcus granulosus | cathepsin l cysteine peptidase | 0.0593 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0593 | 1 | 1 |
| Echinococcus granulosus | cathepsin b | 0.0423 | 0.4014 | 0.4014 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Plasmodium falciparum | cysteine proteinase falcipain 2b | 0.0593 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Brugia malayi | Cathepsin L-like precursor | 0.0593 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Onchocerca volvulus | Cathepsin F homolog | 0.0593 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0423 | 0.4014 | 0.4014 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0593 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0593 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Plasmodium vivax | vivapain-2 | 0.0593 | 1 | 1 |
| Brugia malayi | cathepsin B-like cysteine proteinase | 0.0423 | 0.4014 | 0.4014 |
| Brugia malayi | Cathepsin L-like precursor | 0.04 | 0.3182 | 0.3182 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Echinococcus granulosus | cathepsin b | 0.0423 | 0.4014 | 0.4014 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0423 | 0.4014 | 0.4014 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.04 | 0.3182 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.04 | 0.3182 | 0.3182 |
| Brugia malayi | Papain family cysteine protease containing protein | 0.0593 | 1 | 1 |
| Onchocerca volvulus | 0.0593 | 1 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.0593 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Plasmodium falciparum | cysteine proteinase falcipain 3 | 0.0593 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0423 | 0.4014 | 0.4014 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Echinococcus granulosus | cathepsin L cysteine proteinase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Loa Loa (eye worm) | ctsf protein | 0.0593 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0593 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0593 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cathepsin L cysteine protease | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Loa Loa (eye worm) | cysteine protease | 0.0593 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase C (CPC), putative | 0.0423 | 0.4014 | 0.4014 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Brugia malayi | Cathepsin L-like precursor | 0.0593 | 1 | 1 |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Schistosoma mansoni | cathepsin B-like peptidase (C01 family) | 0.0423 | 0.4014 | 0.4014 |
| Trypanosoma cruzi | cysteine peptidase, putative | 0.0593 | 1 | 1 |
| Plasmodium vivax | vivapain-2 | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.04 | 0.3182 | 0.3182 |
| Onchocerca volvulus | 0.0593 | 1 | 1 | |
| Brugia malayi | Cathepsin L-like precursor | 0.0593 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.0593 | 1 | 1 |
| Toxoplasma gondii | cathepsin CPL | 0.0593 | 1 | 0.5 |
| Leishmania major | cysteine peptidase A (CPA) | 0.0593 | 1 | 0.5 |
| Brugia malayi | cathepsin L-like precursor | 0.04 | 0.3182 | 0.3182 |
| Onchocerca volvulus | 0.0593 | 1 | 1 | |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0593 | 1 | 1 |
| Loa Loa (eye worm) | papain family cysteine protease containing protein | 0.0593 | 1 | 1 |
| Entamoeba histolytica | cysteine protease, putative | 0.0593 | 1 | 1 |
| Loa Loa (eye worm) | fibroinase | 0.0593 | 1 | 1 |
| Echinococcus granulosus | cathepsin l1 | 0.0593 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0423 | 0.4014 | 0.1221 |
| Plasmodium falciparum | cysteine proteinase falcipain 2a | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trypanosoma cruzi | cysteine peptidase, clan CA, family C1, cathepsin L-like, putative | 0.04 | 0.3182 | 0.3182 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L or K-like cysteine peptidase | 0.0593 | 1 | 1 |
| Onchocerca volvulus | 0.0593 | 1 | 1 | |
| Trypanosoma brucei | cysteine peptidase, Clan CA, family C1, Cathepsin L-like | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cathepsin l cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, papain-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Trichomonas vaginalis | Clan CA, family C1, cathepsin L-like cysteine peptidase | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cysteine protease | 0.0593 | 1 | 1 |
| Leishmania major | cathepsin L-like protease | 0.0593 | 1 | 0.5 |
| Onchocerca volvulus | 0.0593 | 1 | 1 | |
| Brugia malayi | Cathepsin L-like precursor | 0.0593 | 1 | 1 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0593 | 1 | 1 |
| Echinococcus multilocularis | cathepsin b | 0.0423 | 0.4014 | 0.4014 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.04 | 0.3182 | 0.3182 |
| Schistosoma mansoni | cathepsin F (C01 family) | 0.0593 | 1 | 1 |
| Entamoeba histolytica | cysteine proteinase, putative | 0.04 | 0.3182 | 0.3182 |
| Loa Loa (eye worm) | Papain cysteine protease/cathepsin propeptide inhibitor-containing protein | 0.0593 | 1 | 1 |
| Onchocerca volvulus | 0.0593 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.8184 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 13.1154 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 18.3564 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.9341 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 39.8107 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL1547364
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.