Detailed information for compound 1609081
Basic information
Technical information
- TDR Targets ID: 1609081
- Name: 2-amino-N'-[2-(2,2,2-trifluoroacetyl)-1-cyclo pentenyl]benzohydrazide
- MW: 313.275 | Formula: C14H14F3N3O2
-
H donors: 3
H acceptors: 2
LogP: 3.55
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C(F)(F)F)C1=C(CCC1)NNC(=O)c1ccccc1N
- InChi: 1S/C14H14F3N3O2/c15-14(16,17)12(21)9-5-3-7-11(9)19-20-13(22)8-4-1-2-6-10(8)18/h1-2,4,6,19H,3,5,7,18H2,(H,20,22)
- InChiKey: QLOQYEFZVNOYEP-UHFFFAOYSA-N
Network
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Synonyms
- 2-amino-N'-[2-(2,2,2-trifluoro-1-oxoethyl)-1-cyclopentenyl]benzohydrazide
- 2-amino-N'-[2-(2,2,2-trifluoroethanoyl)-1-cyclopentenyl]benzohydrazide
- MLS001043233
- SMR000425287
- ZINC04792842
- 2-Amino-benzoic acid N'-[2-(2,2,2-trifluoro-acetyl)-cyclopent-1-enyl]-hydrazide
- STOCK1S-40186
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | microtubule associated protein 2 | Get druggable targets OG5_133504 | All targets in OG5_133504 |
| Schistosoma mansoni | microtubule-associated protein tau | Get druggable targets OG5_133504 | All targets in OG5_133504 |
| Echinococcus granulosus | microtubule associated protein 2 | Get druggable targets OG5_133504 | All targets in OG5_133504 |
| Schistosoma japonicum | ko:K04380 microtubule-associated protein tau, putative | Get druggable targets OG5_133504 | All targets in OG5_133504 |
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 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 0 | 0.5 |
| Loa Loa (eye worm) | DEAH box polypeptide 35 | 0.0905 | 1 | 0.5 |
| Echinococcus granulosus | microtubule associated protein 2 | 0.0833 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0905 | 1 | 0.5 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | = 47.334 uM | PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118] | ChEMBL. | No reference |
| EC50 (functional) | = 21.722 um | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activators of 5'UTR Stem-Loop Driven Prion Protein mRNA Translation in H4 Neuroglioblastoma Cells. (Class of assay: confirmatory) [Related pubchem assays: 1829 (Project Summary), 1814 (Primary HTS)] | ChEMBL. | No reference |
| EC50 (functional) | = 36.556 um | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] | ChEMBL. | No reference |
| IC50 (functional) | > 2.502 uM | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): luminescence-based cell-based high throughput dose response assay to identify compounds that interfere with the UAS/Gal4 system and/or luciferase reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790] | ChEMBL. | No reference |
| IC50 (functional) | > 67.541 uM | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790] | ChEMBL. | No reference |
| Potency (binding) | = 0.0355 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 2.2387 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 2.2387 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 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) | 13.1154 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) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 22.3872 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.081 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | = 35.4813 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | 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: CHEMBL1967184
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.