Detailed information for compound 1561244
Basic information
Technical information
- TDR Targets ID: 1561244
- Name: N-[[[2-(4-cyanophenoxy)acetyl]amino]carbamoth ioyl]cyclopropanecarboxamide
- MW: 318.351 | Formula: C14H14N4O3S
-
H donors: 3
H acceptors: 3
LogP: 1.68
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: N#Cc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)C1CC1
- InChi: 1S/C14H14N4O3S/c15-7-9-1-5-11(6-2-9)21-8-12(19)17-18-14(22)16-13(20)10-3-4-10/h1-2,5-6,10H,3-4,8H2,(H,17,19)(H2,16,18,20,22)
- InChiKey: OEPYBEKSRDQVHV-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[[N'-[2-(4-cyanophenoxy)-1-oxoethyl]hydrazino]-thioxomethyl]cyclopropanecarboxamide
- N-[[[2-(4-cyanophenoxy)acetyl]amino]thiocarbamoyl]cyclopropanecarboxamide
- N-[[2-(4-cyanophenoxy)ethanoylamino]carbamothioyl]cyclopropanecarboxamide
- T0512-9368
- ZINC03257178
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Homo sapiens | vitamin D (1,25- dihydroxyvitamin D3) receptor | Starlite/ChEMBL | No references |
| Human immunodeficiency virus 1 | Aberrant vpr protein | Starlite/ChEMBL | No references |
| Homo sapiens | _UBC13, UbcH-ben, UbcH13 | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2, putative | _UBC13, UbcH-ben, UbcH13 | 152 aa | 153 aa | 32.0 % |
| Brugia malayi | steroid hormone receptor | vitamin D (1,25- dihydroxyvitamin D3) receptor | 427 aa | 416 aa | 24.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.5267 | 0.5267 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.5267 | 0.5267 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 1 | 1 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.5267 | 0.5 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.5267 | 0.5267 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.5267 | 0.5267 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.5267 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 1 | 1 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.5267 | 0.5 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.0046 | 0.5267 | 0.5 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.0046 | 0.5267 | 0.5267 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.5267 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.0046 | 0.5267 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.0046 | 0.5267 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 1 | 1 |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.0046 | 0.5267 | 0.5267 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.0046 | 0.5267 | 0.5 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.0046 | 0.5267 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.0046 | 0.5267 | 0.5 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.0046 | 0.5267 | 0.5267 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 6.431 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155] | ChEMBL. | No reference |
| IC50 (functional) | = 6.504 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343] | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 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) | 89.1251 uM | PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] | 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: CHEMBL1732411
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.