Detailed information for compound 1448917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.206 | Formula: C12H9F3N2O4
  • H donors: 3 H acceptors: 5 LogP: 1.62 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.NC(=O)c1ccnc2c1cccc2O
  • InChi: 1S/C10H8N2O2.C2HF3O2/c11-10(14)7-4-5-12-9-6(7)2-1-3-8(9)13;3-2(4,5)1(6)7/h1-5,13H,(H2,11,14);(H,6,7)
  • InChiKey: DRFHLYVKBRUXDY-UHFFFAOYSA-N  


Substructure search Similarity search

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 bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1493 0.1817
Loa Loa (eye worm) hypothetical protein 0.0058 0.1049 0.2321
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.1049 0.1049
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.1049 0.1278
Mycobacterium tuberculosis Putative conserved ATPase 0.0175 0.4629 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0277 0.7753 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0121 0.2978 0.3626
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.1049 0.1278
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0121 0.2978 0.6587
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0277 0.7753 0.7753
Giardia lamblia AAA family ATPase 0.0175 0.4629 1
Toxoplasma gondii cell division protein CDC48AP 0.0175 0.4629 0.0000097958
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1293 0.1575
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.1049 0.2321
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0615 0.0748
Schistosoma mansoni bromodomain containing protein 0.0076 0.1625 0.1625
Brugia malayi vesicle-fusing ATPase 0.0171 0.4522 1
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0069 0.1397 0.1701
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0292 0.8213 1
Brugia malayi mbt repeat family protein 0.0058 0.1049 0.2321
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0292 0.8213 0.8213
Loa Loa (eye worm) MBCTL1 0.0066 0.1293 0.286
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.1049 0.1278
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1293 0.1293
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.012 0.0146
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6232 0.7588
Trypanosoma cruzi Valosin-containing protein, putative 0.0277 0.7753 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1049 0.1049
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6232 0.7588
Brugia malayi Bromodomain containing protein 0.0091 0.2058 0.4551
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0292 0.8213 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0863 0.1908
Entamoeba histolytica cdc48-like protein, putative 0.0277 0.7753 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0292 0.8213 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.012 0.0146
Trypanosoma brucei Valosin-containing protein 0.0277 0.7753 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0615 0.0748
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0069 0.1397 0.1701
Schistosoma mansoni zinc finger protein 0.0024 0.001 0.001
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1493 0.1817
Loa Loa (eye worm) VCP protein 0.0121 0.2978 0.6587
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0277 0.7753 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.1293 0.286
Loa Loa (eye worm) hypothetical protein 0.0049 0.0792 0.1752
Loa Loa (eye worm) hypothetical protein 0.0085 0.19 0.4202
Brugia malayi Bromodomain containing protein 0.0046 0.0702 0.1552
Toxoplasma gondii cell division protein CDC48CY 0.0292 0.8213 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1293 0.1575
Echinococcus granulosus zinc finger protein 0.0024 0.001 0.0012
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1049 0.1049
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1293 0.286
Loa Loa (eye worm) hypothetical protein 0.0171 0.4522 1
Brugia malayi valosin containing protein 0.0171 0.4522 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0121 0.2978 0.2978
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1293 0.1575
Schistosoma mansoni hypothetical protein 0.0025 0.0049 0.0049
Loa Loa (eye worm) vesicle-fusing ATPase 0.0171 0.4522 1
Brugia malayi mbt repeat family protein 0.0058 0.1049 0.2321
Echinococcus multilocularis zinc finger protein 0.0024 0.001 0.0012
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0277 0.7753 1
Mycobacterium ulcerans ATPase 0.0175 0.4629 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.1049 0.1278
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0277 0.7753 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0049 0.0109
Brugia malayi PHD-finger family protein 0.003 0.0207 0.0459
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.012 0.012
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1293 0.1575
Loa Loa (eye worm) hypothetical protein 0.0046 0.0705 0.1558
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0292 0.8213 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 35.35 uM PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically LAP4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1873, AID1908, AID2023, AID2271, AID2621, AID2745, AID2757] ChEMBL. No reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 2.3323 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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