Detailed information for compound 1283117
Basic information
Technical information
- TDR Targets ID: 1283117
- Name: N-(2,4-dimethylphenyl)-4-oxo-4-(2-phenylsulfo nylhydrazinyl)butanamide
- MW: 375.442 | Formula: C18H21N3O4S
-
H donors: 3
H acceptors: 4
LogP: 1.87
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NNS(=O)(=O)c1ccccc1)CCC(=O)Nc1ccc(cc1C)C
- InChi: 1S/C18H21N3O4S/c1-13-8-9-16(14(2)12-13)19-17(22)10-11-18(23)20-21-26(24,25)15-6-4-3-5-7-15/h3-9,12,21H,10-11H2,1-2H3,(H,19,22)(H,20,23)
- InChiKey: JJSCBORKRKWOAV-UHFFFAOYSA-N
Network
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Synonyms
- N-(2,4-dimethylphenyl)-4-oxo-4-(N'-phenylsulfonylhydrazino)butanamide
- N-(2,4-dimethylphenyl)-4-keto-4-(N'-phenylsulfonylhydrazino)butyramide
- ARONIS003495
- MLS000540128
- STK008744
- N-(2,4-dimethylphenyl)-4-oxo-4-[2-(phenylsulfonyl)hydrazino]butanamide
- AN-329/41402709
- SMR000162342
- ZINC02135284
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | polo-like kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Escherichia coli | penicillin-binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | 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 |
|---|---|---|---|---|---|
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | serine/threonine-protein kinase plk-2 | 0.0115 | 0.2224 | 0.2224 |
| Brugia malayi | Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative | 0.0043 | 0.0001 | 0.0001 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.0115 | 0.2224 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
| Trypanosoma brucei | polo-like protein kinase | 0.0115 | 0.2224 | 1 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | 0.0365 | 1 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.0115 | 0.2224 | 0.2224 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0043 | 0.0001 | 0.5 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.0115 | 0.2224 | 0.2224 |
| Mycobacterium leprae | Probable lipase LipE | 0.0043 | 0.0001 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0057 | 0.0434 | 0.1947 |
| Mycobacterium ulcerans | beta-lactamase | 0.0043 | 0.0001 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.0115 | 0.2224 | 0.2223 |
| Brugia malayi | beta-lactamase family protein | 0.0043 | 0.0001 | 0.0001 |
| Mycobacterium ulcerans | fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE | 0.0043 | 0.0001 | 0.5 |
| Brugia malayi | beta-lactamase family protein | 0.0043 | 0.0001 | 0.0001 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.0115 | 0.2224 | 1 |
| Mycobacterium ulcerans | lipase LipD | 0.0043 | 0.0001 | 0.5 |
| Toxoplasma gondii | ABC1 family protein | 0.0043 | 0.0001 | 0.5 |
| Mycobacterium ulcerans | esterase/lipase LipP | 0.0043 | 0.0001 | 0.5 |
| Echinococcus granulosus | beta LACTamase domain containing family member | 0.0043 | 0.0001 | 0.0001 |
| Mycobacterium ulcerans | hypothetical protein | 0.0043 | 0.0001 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0115 | 0.2224 | 0.2224 |
| Echinococcus multilocularis | beta LACTamase domain containing family member | 0.0043 | 0.0001 | 0.0001 |
| Schistosoma mansoni | family S12 unassigned peptidase (S12 family) | 0.0043 | 0.0001 | 0.0001 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0115 | 0.2224 | 1 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0278 | 0.7283 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
| Mycobacterium leprae | conserved hypothetical protein | 0.0043 | 0.0001 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0057 | 0.0434 | 0.1947 |
| Brugia malayi | beta-lactamase | 0.0043 | 0.0001 | 0.0001 |
| Schistosoma mansoni | kinase | 0.0059 | 0.0481 | 0.0481 |
| Loa Loa (eye worm) | camk/mapkapk/mapkapk protein kinase | 0.0365 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
| Giardia lamblia | Kinase, PLK | 0.0115 | 0.2224 | 0.5 |
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | 0.0365 | 1 | 1 |
| Schistosoma mansoni | family S12 unassigned peptidase (S12 family) | 0.0043 | 0.0001 | 0.0001 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.0115 | 0.2224 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0365 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.0115 | 0.2224 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0115 | 0.2224 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 17.7827941 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | 0.206 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) | 6.7016 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 18.526 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 (binding) | = 28.1838 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) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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) | 50.1187 uM | PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) | 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: CHEMBL1387828
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.