Detailed information for compound 1487585
Basic information
Technical information
- TDR Targets ID: 1487585
- Name: 2-(7-nitro-4-oxoquinazolin-3-yl)-N-(3-piperid in-1-ylsulfonylphenyl)acetamide
- MW: 471.486 | Formula: C21H21N5O6S
-
H donors: 1
H acceptors: 6
LogP: 1.61
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Cn1cnc2c(c1=O)ccc(c2)[N+](=O)[O-])Nc1cccc(c1)S(=O)(=O)N1CCCCC1
- InChi: 1S/C21H21N5O6S/c27-20(13-24-14-22-19-12-16(26(29)30)7-8-18(19)21(24)28)23-15-5-4-6-17(11-15)33(31,32)25-9-2-1-3-10-25/h4-8,11-12,14H,1-3,9-10,13H2,(H,23,27)
- InChiKey: CHMWFSVZHUOODI-UHFFFAOYSA-N
Network
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Synonyms
- 2-(7-nitro-4-oxo-quinazolin-3-yl)-N-[3-(1-piperidylsulfonyl)phenyl]acetamide
- 2-(7-nitro-4-oxo-3-quinazolinyl)-N-[3-(1-piperidylsulfonyl)phenyl]acetamide
- 2-(4-keto-7-nitro-quinazolin-3-yl)-N-(3-piperidinosulfonylphenyl)acetamide
- 2-(7-nitro-4-oxo-quinazolin-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)ethanamide
- T5256871
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | 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 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.0008 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.3071 | 0.571 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.5351 | 1 | 1 |
| Echinococcus granulosus | thymidylate synthase | 0.0754 | 0.1351 | 0.1351 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.0008 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.004 | 0.0008 | 0.0008 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.0317 | 0.0317 |
| Onchocerca volvulus | 0.0754 | 0.1351 | 0.5 | |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0359 | 0.0607 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.0317 | 0.0317 |
| Brugia malayi | thymidylate synthase | 0.0754 | 0.1351 | 0.1351 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.3071 | 0.571 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0754 | 0.1351 | 0.1351 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.0008 | 1 |
| Schistosoma mansoni | dihydrofolate reductase | 0.5351 | 1 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.004 | 0.0008 | 0.0008 |
| Echinococcus multilocularis | thymidylate synthase | 0.0754 | 0.1351 | 0.1351 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.5351 | 1 | 1 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.5351 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.004 | 0.0008 | 0.0008 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0359 | 0.0607 | 0.1063 |
| Brugia malayi | hypothetical protein | 0.0359 | 0.0607 | 0.0607 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.5351 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0754 | 0.1351 | 0.1351 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.0317 | 0.0317 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.3071 | 0.571 | 1 |
| Echinococcus granulosus | geminin | 0.0205 | 0.0317 | 0.0317 |
| Echinococcus granulosus | dihydrofolate reductase | 0.5351 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3071 | 0.571 | 1 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.5351 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.3071 | 0.571 | 1 |
| Brugia malayi | Dihydrofolate reductase | 0.5351 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.004 | 0.0008 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.5351 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.004 | 0.0008 | 0.0008 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.3071 | 0.571 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0754 | 0.1351 | 0.0792 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.004 | 0.0008 | 0.0008 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.9953 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 29.0929 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) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | 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: CHEMBL1715910
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.