Detailed information for compound 1888707
Basic information
Technical information
- Name: Unnamed compound
- MW: 288.345 | Formula: C15H20N4O2
-
H donors: 0
H acceptors: 2
LogP: 1.85
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1n2CCCCc2c(c1/N=C/N(C)C)C#N
- InChi: 1S/C15H20N4O2/c1-4-21-15(20)14-13(17-10-18(2)3)11(9-16)12-7-5-6-8-19(12)14/h10H,4-8H2,1-3H3/b17-10+
- InChiKey: MZJYKUBJAKVQSO-LICLKQGHSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | 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
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 0.5 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 1 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 1 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 1 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.9643 | 0.9643 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.9643 | 0.9643 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0012 | 0 | 0.5 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.8557 | 0.5 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 1 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 1 | 0.5 |
| Onchocerca volvulus | 0.0012 | 0 | 0.5 | |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 0.5 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 0.5 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 1 | 1 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.8557 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0012 | 0 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 1 | 1 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 1 | 0.5 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.9643 | 0.9643 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.9643 | 0.9643 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.9643 | 0.9643 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 1 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0012 | 0 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.0251 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 0.3548 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.6535 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 (functional) | = 8.9125 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.9953 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | 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: CHEMBL3210899
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.