Detailed information for compound 1536725
Basic information
Technical information
- Name: Unnamed compound
- MW: 756.693 | Formula: C37H34F6N6O5
-
H donors: 3
H acceptors: 6
LogP: 3.36
Rotable bonds: 13
Rule of 5 violations (Lipinski): 2 - SMILES: OC(=O)C(F)(F)F.CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1cc(OC)cc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C#N
- InChi: 1S/C35H33F3N6O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24;3-2(4,5)1(6)7/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46);(H,6,7)
- InChiKey: JCKDFKQHXBPNAJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Starlite/ChEMBL | No references |
| Homo sapiens | paired box 8 | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | SMAD family member 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 |
|---|---|---|---|---|
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.153 | 0.6942 |
| Giardia lamblia | Clathrin heavy chain | 0.0122 | 0.2204 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.2759 | 0.1451 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.0867 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.2759 | 0.1451 |
| Plasmodium vivax | ATP-dependent Clp protease proteolytic subunit, putative | 0.0094 | 0.153 | 0.2368 |
| Trichomonas vaginalis | clathrin heavy chain, putative | 0.0069 | 0.0904 | 1 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) | 0.0062 | 0.0726 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.5 |
| Mycobacterium tuberculosis | Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) | 0.0062 | 0.0726 | 0.5 |
| Trypanosoma cruzi | clathrin heavy chain, putative | 0.0265 | 0.5743 | 1 |
| Trypanosoma brucei | clathrin heavy chain, putative | 0.0265 | 0.5743 | 1 |
| Schistosoma mansoni | clathrin heavy chain | 0.0122 | 0.2204 | 1 |
| Echinococcus granulosus | clathrin heavy chain | 0.0437 | 1 | 1 |
| Schistosoma mansoni | clathrin heavy chain | 0.0122 | 0.2204 | 1 |
| Entamoeba histolytica | clathrin heavy chain, putative | 0.0234 | 0.4989 | 0.7459 |
| Plasmodium vivax | clathrin heavy chain, putative | 0.0294 | 0.6461 | 1 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.2759 | 0.1451 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.5 |
| Chlamydia trachomatis | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.5 |
| Echinococcus multilocularis | clathrin heavy chain | 0.0437 | 1 | 1 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) | 0.0062 | 0.0726 | 0.4744 |
| Onchocerca volvulus | 0.0291 | 0.6379 | 0.5 | |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0094 | 0.153 | 1 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.5 |
| Loa Loa (eye worm) | clathrin | 0.0437 | 1 | 1 |
| Echinococcus granulosus | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.0867 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 1 |
| Loa Loa (eye worm) | pax transcription factor protein 2 | 0.0291 | 0.6379 | 0.5725 |
| Entamoeba histolytica | clathrin heavy chain, putative | 0.0294 | 0.6461 | 1 |
| Toxoplasma gondii | ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein | 0.0094 | 0.153 | 0.6942 |
| Leishmania major | clathrin heavy chain, putative | 0.0265 | 0.5743 | 0.5 |
| Toxoplasma gondii | clathrin heavy chain, putative | 0.0122 | 0.2204 | 1 |
| Brugia malayi | Pax transcription factor protein 2 | 0.0291 | 0.6379 | 0.5725 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.5 |
| Plasmodium falciparum | clathrin heavy chain, putative | 0.0232 | 0.4925 | 1 |
| Plasmodium falciparum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.153 | 0.3106 |
| Trypanosoma brucei | clathrin heavy chain | 0.0265 | 0.5743 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | = 7.76 uM | PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| EC50 (functional) | > 89.212 uM | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.9953 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) | 5.6234 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) | 10 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (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) | 22.3872 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.929 uM | PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. qHTS for Inhibitors of TGF-b: Hit Validation in HepG2 Cells using COP promoter. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1889837
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.