Detailed information for compound 1874962
Basic information
Technical information
- Name: Unnamed compound
- MW: 355.86 | Formula: C17H26ClN3O3
-
H donors: 1
H acceptors: 3
LogP: 0.81
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: ClCC(=O)N1CCN(CC1)CC/N=C/C1=C(O)CC(CC1=O)(C)C
- InChi: 1S/C17H26ClN3O3/c1-17(2)9-14(22)13(15(23)10-17)12-19-3-4-20-5-7-21(8-6-20)16(24)11-18/h12,22H,3-11H2,1-2H3/b19-12+
- InChiKey: UTVSKCFWEUJZKE-XDHOZWIPSA-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 |
|---|---|---|---|
| Schistosoma mansoni | Thioredoxin glutathione reductase | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 |
|---|---|---|---|---|
| Brugia malayi | glutathione reductase | 0.0046 | 0.0217 | 0.0676 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3214 | 0.3214 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0046 | 0.0217 | 0.5 |
| Plasmodium falciparum | glutathione reductase | 0.0046 | 0.0217 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.0104 | 0.5908 | 0.8342 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3214 | 1 |
| Brugia malayi | Thioredoxin reductase | 0.0046 | 0.0217 | 0.0676 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3214 | 0.3214 |
| Plasmodium falciparum | thioredoxin reductase | 0.0046 | 0.0217 | 0.5 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3214 | 1 |
| Plasmodium vivax | glutathione reductase, putative | 0.0046 | 0.0217 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3214 | 0.3214 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3214 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.0104 | 0.5908 | 0.8342 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0116 | 0.7038 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3214 | 0.3214 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0 | 0.5 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0116 | 0.7038 | 1 |
| Trypanosoma brucei | trypanothione reductase | 0.0046 | 0.0217 | 0.5 |
| Leishmania major | trypanothione reductase | 0.0046 | 0.0217 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3214 | 0.3214 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3214 | 1 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.0104 | 0.5908 | 0.8342 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0046 | 0.0277 | 0.0861 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3214 | 1 |
| Toxoplasma gondii | thioredoxin reductase | 0.0046 | 0.0217 | 0.5 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.0104 | 0.5908 | 0.8342 |
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.0104 | 0.5908 | 0.8342 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 0.7038 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3214 | 1 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0116 | 0.7038 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3214 | 1 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0046 | 0.0217 | 0.5 |
| Mycobacterium tuberculosis | Probable reductase | 0.0104 | 0.5908 | 0.8342 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0046 | 0.0277 | 0.0861 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3214 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.4467 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 9.285 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) | 11.6891 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 17.7828 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 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) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL3197512
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.