Detailed information for compound 1413762
Basic information
Technical information
- TDR Targets ID: 1413762
- Name: 3,4,4-trimethyl-1-naphthalen-1-yl-5-(1,2,4-tr iazol-1-yl)imidazolidin-2-one
- MW: 321.376 | Formula: C18H19N5O
-
H donors: 0
H acceptors: 3
LogP: 2.78
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1N(c2cccc3c2cccc3)C(C(N1C)(C)C)n1cncn1
- InChi: 1S/C18H19N5O/c1-18(2)16(22-12-19-11-20-22)23(17(24)21(18)3)15-10-6-8-13-7-4-5-9-14(13)15/h4-12,16H,1-3H3
- InChiKey: BCDJIKXCCLHOFI-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3,4,4-trimethyl-1-(1-naphthyl)-5-(1,2,4-triazol-1-yl)imidazolidin-2-one
- 3,4,4-trimethyl-1-(1-naphthyl)-5-(1,2,4-triazol-1-yl)-2-imidazolidinone
- SMR000039212
- STOCK1S-41028
- MLS000038303
- Oprea1_043666
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Plasmodium falciparum | M18 aspartyl aminopeptidase | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | aspartyl aminopeptidase, putative | 0.0087 | 1 | 1 |
| Trichomonas vaginalis | Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase | 0.0041 | 0.2801 | 0.2801 |
| Loa Loa (eye worm) | aspartyl aminopeptidase | 0.0087 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0041 | 0.2801 | 0.2801 |
| Plasmodium vivax | M18 aspartyl aminopeptidase, putative | 0.0087 | 1 | 1 |
| Trypanosoma brucei | aspartyl aminopeptidase, putative | 0.0087 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0087 | 1 | 1 |
| Mycobacterium leprae | PROBABLE AMINOPEPTIDASE PEPC | 0.0087 | 1 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase | 0.0041 | 0.2801 | 0.2801 |
| Schistosoma mansoni | aspartyl aminopeptidase (M18 family) | 0.0087 | 1 | 1 |
| Trypanosoma brucei | aspartyl aminopeptidase, putative | 0.0087 | 1 | 1 |
| Trichomonas vaginalis | Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase | 0.0087 | 1 | 1 |
| Leishmania major | aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 | 0.0087 | 1 | 1 |
| Echinococcus multilocularis | aspartyl aminopeptidase | 0.0087 | 1 | 1 |
| Trichomonas vaginalis | Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase | 0.0041 | 0.2801 | 0.2801 |
| Trichomonas vaginalis | Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase | 0.0087 | 1 | 1 |
| Entamoeba histolytica | aminopeptidase, putative | 0.0087 | 1 | 1 |
| Echinococcus granulosus | aspartyl aminopeptidase | 0.0087 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0087 | 1 | 1 |
| Plasmodium falciparum | M18 aspartyl aminopeptidase | 0.0087 | 1 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable aminopeptidase PepC | 0.0087 | 1 | 1 |
| Entamoeba histolytica | aspartyl aminopeptidase, putative | 0.0087 | 1 | 1 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | aspartyl aminopeptidase (M18 family) | 0.0087 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MH, Family M20 | 0.0087 | 1 | 1 |
| Trichomonas vaginalis | hypothetical protein | 0.0041 | 0.2801 | 0.2801 |
| Trichomonas vaginalis | Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase | 0.0087 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0041 | 0.2801 | 0.2801 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0041 | 0.2801 | 0.2801 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.802 um | PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)] | ChEMBL. | No reference |
| IC50 (binding) | > 59.642 um | PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)] | ChEMBL. | No reference |
| Potency (functional) | 0.0028 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10.4179 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 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 |
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: CHEMBL1545488
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.