Detailed information for compound 1368653
Basic information
Technical information
- TDR Targets ID: 1368653
- Name: 4-[(4,4-dimethyl-2,6-dioxocyclohexylidene)met hylamino]-N-(4-methylpyrimidin-2-yl)benzenesu lfonamide
- MW: 414.478 | Formula: C20H22N4O4S
-
H donors: 2
H acceptors: 6
LogP: 2.17
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccnc(n1)NS(=O)(=O)c1ccc(cc1)NC=C1C(=O)CC(CC1=O)(C)C
- InChi: 1S/C20H22N4O4S/c1-13-8-9-21-19(23-13)24-29(27,28)15-6-4-14(5-7-15)22-12-16-17(25)10-20(2,3)11-18(16)26/h4-9,12,22H,10-11H2,1-3H3,(H,21,23,24)
- InChiKey: UTEUGHYEQFYZNN-UHFFFAOYSA-N
Network
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Synonyms
- 4-[(4,4-dimethyl-2,6-dioxo-cyclohexylidene)methylamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
- 4-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methylamino]-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide
- 4-[(2,6-diketo-4,4-dimethyl-cyclohexylidene)methylamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
- ZINC00852689
- 4-[(4,4-Dimethyl-2,6-dioxo-cyclohexylidenemethyl)-amino]-N-(4-methyl-pyrimidin-2-yl)-benzenesulfonamide
- MLS000070639
- SMR000010133
- STK057062
- BAS 01174137
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | RecQ helicase-like | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Giardia lamblia | U5 small nuclear ribonucleoprotein 200 kDa helicase, putative | RecQ helicase-like | 649 aa | 521 aa | 19.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.2523 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.2523 | 0.8958 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0024 | 0.2804 | 0.0376 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 0.0376 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.2523 | 0.8998 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.2804 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0.2804 | 0.2726 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0024 | 0.2804 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.0012 | 0.0107 | 0.0423 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0024 | 0.2804 | 0.0376 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0024 | 0.2804 | 1 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.2523 | 1 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 0.0376 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.2523 | 0.2523 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.2804 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.2523 | 0.2523 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0024 | 0.2804 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.2523 | 0.2442 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0024 | 0.2804 | 0.2726 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0024 | 0.2804 | 0.2804 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0024 | 0.2804 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.2804 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0107 | 0.0381 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.2523 | 0.8958 |
| Echinococcus granulosus | bloom syndrome protein | 0.0024 | 0.2804 | 0.0376 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0012 | 0.0107 | 0.0107 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0024 | 0.2804 | 0.0376 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0107 | 0.000000002293 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.2523 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.2523 | 0.8998 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.2523 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 1 | 1 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0024 | 0.2804 | 0.2804 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0024 | 0.2804 | 1 |
| Loa Loa (eye worm) | RecQ helicase | 0.0024 | 0.2804 | 0.2726 |
| Plasmodium falciparum | ATP-dependent DNA helicase Q1 | 0.0024 | 0.2804 | 1 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0024 | 0.2804 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0024 | 0.2804 | 0.0376 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 1 | 1 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0024 | 0.2804 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.2523 | 0.5 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0012 | 0.0107 | 0.0381 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 5.0119 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 35.4813 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 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) | 53.5818 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | 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: CHEMBL1490376
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.