Detailed information for compound 1444203
Basic information
Technical information
- TDR Targets ID: 1444203
- Name: N-[(4-chlorophenyl)methyl]-2-[(2-methylphenyl )methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-q uinoxaline-6-carboxamide
- MW: 497.994 | Formula: C25H24ClN3O4S
-
H donors: 3
H acceptors: 4
LogP: 3.56
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1Nc2cc(ccc2NC1CS(=O)(=O)Cc1ccccc1C)C(=O)NCc1ccc(cc1)Cl
- InChi: 1S/C25H24ClN3O4S/c1-16-4-2-3-5-19(16)14-34(32,33)15-23-25(31)29-22-12-18(8-11-21(22)28-23)24(30)27-13-17-6-9-20(26)10-7-17/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
- InChiKey: AZRDEZPQLKRQLS-UHFFFAOYSA-N
Network
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Synonyms
- N-(4-chlorobenzyl)-3-keto-2-[(2-methylbenzyl)sulfonylmethyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
- K977-0119
- NCGC00126666-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ubiquitin specific peptidase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glutaminase | Starlite/ChEMBL | No references |
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Starlite/ChEMBL | No references |
| Homo sapiens | euchromatic histone-lysine N-methyltransferase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Probable ClpP-like protease | 0.0094 | 0.0069 | 0.0069 |
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.5 |
| Onchocerca volvulus | 0.8528 | 1 | 1 | |
| Loa Loa (eye worm) | glutaminase 2 | 0.033 | 0.0346 | 0.0346 |
| Trypanosoma cruzi | phospholipase A1, putative | 0.8528 | 1 | 1 |
| Schistosoma mansoni | glutaminase | 0.033 | 0.0346 | 0.3688 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.0732 |
| Echinococcus granulosus | peptidase Clp S14 family | 0.0062 | 0.003 | 0.0324 |
| Echinococcus granulosus | microtubule associated protein 2 | 0.0833 | 0.0939 | 1 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 0.0939 | 1 |
| Onchocerca volvulus | 0.0286 | 0.0294 | 0.0294 | |
| Echinococcus multilocularis | peptidase Clp (S14 family) | 0.0062 | 0.003 | 0.0324 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) | 0.0062 | 0.003 | 0.5 |
| Schistosoma mansoni | peptidase Clp (S14 family) | 0.0094 | 0.0069 | 0.0732 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.0069 | 1 |
| Mycobacterium ulcerans | glutaminase | 0.033 | 0.0346 | 1 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.5 |
| Brugia malayi | glutaminase DH11.1 | 0.033 | 0.0346 | 0.0346 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0251 | 0.0254 | 0.0254 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0094 | 0.0069 | 1 |
| Trichomonas vaginalis | glutaminase, putative | 0.033 | 0.0346 | 1 |
| Plasmodium falciparum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.5 |
| Loa Loa (eye worm) | glutaminase | 0.033 | 0.0346 | 0.0346 |
| Onchocerca volvulus | 0.8528 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0094 | 0.0069 | 0.0069 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 0.0939 | 1 |
| Brugia malayi | Pre-SET motif family protein | 0.0251 | 0.0254 | 0.0254 |
| Plasmodium vivax | ATP-dependent Clp protease proteolytic subunit, putative | 0.0094 | 0.0069 | 1 |
| Echinococcus granulosus | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.0732 |
| Loa Loa (eye worm) | platelet-activating factor acetylhydrolase | 0.8528 | 1 | 1 |
| Trypanosoma cruzi | phospholipase A1, putative | 0.8528 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.0069 | 1 |
| Leishmania major | phospholipase A1, putative | 0.8528 | 1 | 0.5 |
| Trypanosoma brucei | phospholipase A1, putative | 0.8528 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) | 0.0062 | 0.003 | 0.5 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.5 |
| Onchocerca volvulus | 0.8528 | 1 | 1 | |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0069 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 3.5481 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (binding) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | 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: CHEMBL1592203
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.