Detailed information for compound 1791645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.487 | Formula: C23H21F6N3O2S
  • H donors: 2 H acceptors: 1 LogP: 6.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
  • InChi: 1S/C23H21F6N3O2S/c1-21(2,3)34-20(33)32-12-13(17-6-4-5-7-18(17)32)11-30-19(35)31-16-9-14(22(24,25)26)8-15(10-16)23(27,28)29/h4-10,12H,11H2,1-3H3,(H2,30,31,35)
  • InChiKey: AJWHNZRVERCSEZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0346 0.0283 0.0183
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Leishmania major diacylglycerol acyltransferase, putative 0.156 0.1843 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.156 0.1843 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0226 0.0129 0.0129
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0226 0.0129 0.0027
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.7914 1 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0226 0.0129 0.0129
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0226 0.0129 0.0129
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0226 0.0129 0.0129
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.7914 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0226 0.0129 0.0027
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0226 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.7914 1 1
Schistosoma mansoni hypothetical protein 0.0226 0.0129 0.0027
Toxoplasma gondii dgat2l1-prov protein 0.156 0.1843 1
Loa Loa (eye worm) hypothetical protein 0.1117 0.1273 0.1273
Toxoplasma gondii mono- or diacylglycerol acyltransferase 0.0346 0.0283 0.1174
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Loa Loa (eye worm) hypothetical protein 0.0692 0.0729 0.0729
Onchocerca volvulus 0.156 0.1843 1
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0226 0.0129 0.0027
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0204 0.0102 0.0102
Echinococcus granulosus sterol O acyltransferase 1 0.0226 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0226 0.0129 0.5
Mycobacterium ulcerans hypothetical protein 0.0346 0.0283 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.1342 0.1563 0.1563
Toxoplasma gondii Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 0.0235 0.0141 0.0369
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0226 0.0129 0.0129
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1342 0.1563 0.1563
Brugia malayi diacylglycerol acyltransferase 0.1342 0.1563 0.1452
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0226 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0235 0.0141 0.0141
Brugia malayi Glycosylation related protein 12, isoform 0.0235 0.0141 0.0012
Onchocerca volvulus Tyrosine kinase homolog 0.0305 0.0231 0.0596
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase 0.0692 0.0729 0.0633
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0204 0.0102 0.0102
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.1342 0.1563 0.1563
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.1342 0.1563 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0226 0.0129 0.0129
Leishmania major diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Loa Loa (eye worm) MBOAT family protein 0.0226 0.0129 0.0129
Entamoeba histolytica hypothetical protein, conserved 0.0226 0.0129 0.5
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0226 0.0129 0.0129
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.156 0.1843 0.1759
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Loa Loa (eye worm) TK protein kinase 0.0227 0.0132 0.0132
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0226 0.0129 0.0027
Brugia malayi Immunoglobulin I-set domain containing protein 0.0384 0.0333 0.0206
Echinococcus granulosus fibroblast growth factor receptor 4 0.0204 0.0102 0.0102
Brugia malayi GNT-I family protein 0.0692 0.0729 0.0607
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0226 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0226 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0226 0.0129 0.0129
Loa Loa (eye worm) diacylglycerol acyltransferase 0.156 0.1843 0.1843
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.1342 0.1563 0.8416
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0226 0.0129 0.5
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Toxoplasma gondii hypothetical protein 0.0226 0.0129 0.0302
Echinococcus granulosus alpha 13 mannosyl glycoprotein 0.0692 0.0729 0.0729
Schistosoma mansoni zinc finger protein 0.0226 0.0129 0.0027
Echinococcus multilocularis alpha 1,3 mannosyl glycoprotein 0.0692 0.0729 0.0729
Schistosoma mansoni hypothetical protein 0.0346 0.0283 0.0183
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0226 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.7914 1 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.0129 0.0129
Plasmodium falciparum diacylglycerol O-acyltransferase 0.1342 0.1563 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0226 0.0129 0.5
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.156 0.1843 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0226 0.0129 0.0027
Brugia malayi Immunoglobulin I-set domain containing protein 0.0227 0.0132 0.0002
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.1342 0.1563 0.8416
Brugia malayi diacylglycerol acyltransferase family protein 0.156 0.1843 0.1736
Entamoeba histolytica vacuolar protein sorting 26 0.0226 0.0129 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0226 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0288 0.0209 0.2521
Echinococcus granulosus o acyltransferase membrane bound domain 0.0226 0.0129 0.0129
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0226 0.0129 0.5
Toxoplasma gondii diacylglycerol acyltransferase 0.0346 0.0283 0.1174
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Leishmania major diacylglycerol acyltransferase, putative 0.0346 0.0283 0.0899
Loa Loa (eye worm) hhat protein 0.0226 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0226 0.0129 0.0129
Echinococcus granulosus o acyltransferase membrane bound domain 0.0226 0.0129 0.0129
Loa Loa (eye worm) MBOAT family protein 0.0226 0.0129 0.0129
Onchocerca volvulus 0.0272 0.0189 0.0347
Leishmania major hypothetical protein, unknown function,protein, unknown function 0.0346 0.0283 0.0899
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0226 0.0129 0.0129
Trichomonas vaginalis conserved hypothetical protein 0.0472 0.0445 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.156 0.1843 1
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0346 0.0283 0.0183
Loa Loa (eye worm) MBOAT family protein 0.0226 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0226 0.0129 0.0129
Loa Loa (eye worm) hhat protein 0.0226 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0692 0.0729 0.0729
Entamoeba histolytica hypothetical protein 0.0226 0.0129 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0226 0.0129 0.0027
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1342 0.1563 0.1476
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0204 0.0102 0.0102
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0384 0.0333 0.0333

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.6 umol/L Antiproliferative activity against human A549 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 24012378

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24012378

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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