Detailed information for compound 932697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.482 | Formula: C24H18F6N4S
  • H donors: 3 H acceptors: 1 LogP: 6.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=C(N[C@H](c1nc2c([nH]1)cccc2)Cc1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C24H18F6N4S/c25-23(26,27)15-11-16(24(28,29)30)13-17(12-15)31-22(35)34-20(10-14-6-2-1-3-7-14)21-32-18-8-4-5-9-19(18)33-21/h1-9,11-13,20H,10H2,(H,32,33)(H2,31,34,35)/t20-/m0/s1
  • InChiKey: VCSHVYBQBLSEGE-FQEVSTJZSA-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
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0234 0.0101 0.0101
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0234 0.0101 0.0291
Loa Loa (eye worm) hypothetical protein 0.125 0.4747 0.4747
Loa Loa (eye worm) solute carrier family 6 member 4 0.125 0.4747 0.4747
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0212 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0234 0.0101 0.5
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0361 0.068 0.172
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0971 0.3469 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0971 0.3469 1
Onchocerca volvulus 0.0234 0.0101 0.0213
Toxoplasma gondii fructose-bisphospatase II 0.0971 0.3469 1
Trichomonas vaginalis conserved hypothetical protein 0.0234 0.0101 0.5
Loa Loa (eye worm) norepinephrine transporter 0.125 0.4747 0.4747
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0361 0.068 0.1961
Schistosoma mansoni sodium/chloride dependent transporter 0.125 0.4747 0.4747
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.125 0.4747 0.4747
Echinococcus multilocularis sterol O acyltransferase 1 0.2399 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0234 0.0101 0.0101
Brugia malayi diacylglycerol acyltransferase 0.0234 0.0101 0.0213
Echinococcus multilocularis serotonin transporter 0.125 0.4747 0.4747
Schistosoma mansoni hypothetical protein 0.0234 0.0101 0.0101
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0234 0.0101 0.0101
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0234 0.0101 1
Loa Loa (eye worm) hypothetical protein 0.0234 0.0101 0.0101
Loa Loa (eye worm) MBOAT family protein 0.0234 0.0101 0.0101
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0971 0.3469 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0234 0.0101 0.0101
Loa Loa (eye worm) MBOAT family protein 0.0234 0.0101 0.0101
Loa Loa (eye worm) serotonin transporter b 0.125 0.4747 0.4747
Echinococcus granulosus serotonin transporter 0.125 0.4747 0.4747
Trichomonas vaginalis porcupine, putative 0.0234 0.0101 0.5
Schistosoma mansoni zinc finger protein 0.0234 0.0101 0.0101
Brugia malayi MBOAT family protein 0.0234 0.0101 0.0213
Trichomonas vaginalis conserved hypothetical protein 0.0234 0.0101 0.5
Brugia malayi Hhat protein 0.0234 0.0101 0.0213
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0234 0.0101 0.0101
Brugia malayi MBOAT family protein 0.0234 0.0101 0.0213
Treponema pallidum sodium- and chloride- dependent transporter 0.125 0.4747 1
Schistosoma mansoni sterol O-acyltransferase 1 0.2399 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0971 0.3469 0.3469
Onchocerca volvulus 0.125 0.4747 1
Trichomonas vaginalis transmembrane protein nessy, putative 0.0234 0.0101 0.5
Loa Loa (eye worm) hhat protein 0.0234 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.125 0.4747 0.4747
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0234 0.0101 0.0101
Brugia malayi fructose-1,6-bisphosphatase 0.0971 0.3469 0.7307
Entamoeba histolytica vacuolar protein sorting 26 0.0234 0.0101 0.5
Leishmania major 0.0971 0.3469 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0234 0.0101 0.0101
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0234 0.0101 0.0101
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0234 0.0101 0.0101
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0234 0.0101 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0234 0.0101 0.0101
Toxoplasma gondii fructose-bisphospatase I 0.0361 0.068 0.1961
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0234 0.0101 0.0101
Brugia malayi Sodium:neurotransmitter symporter family protein 0.125 0.4747 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0361 0.068 0.172
Loa Loa (eye worm) hypothetical protein 0.0234 0.0101 0.0101
Toxoplasma gondii hypothetical protein 0.0234 0.0101 0.0291
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0234 0.0101 0.0101
Brugia malayi MBOAT family protein 0.0234 0.0101 0.0213
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0234 0.0101 0.0101
Entamoeba histolytica hypothetical protein, conserved 0.0234 0.0101 0.5
Brugia malayi MBOAT family protein 0.0234 0.0101 0.0213
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0234 0.0101 0.0101
Brugia malayi MBOAT family protein 0.0234 0.0101 0.0213
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0234 0.0101 0.0101
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0234 0.0101 0.0101
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0234 0.0101 0.0291
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0971 0.3469 0.3469
Loa Loa (eye worm) hypothetical protein 0.125 0.4747 0.4747
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0234 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.2165 0.8928 0.8928
Trichomonas vaginalis conserved hypothetical protein 0.0234 0.0101 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0234 0.0101 0.0101
Loa Loa (eye worm) hhat protein 0.0234 0.0101 0.0101
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0234 0.0101 0.0101
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0234 0.0101 0.5
Loa Loa (eye worm) hypothetical protein 0.0234 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.2399 1 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0234 0.0101 0.0101
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0971 0.3469 0.3469
Loa Loa (eye worm) MBOAT family protein 0.0234 0.0101 0.0101
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0234 0.0101 0.0101
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0234 0.0101 0.0101
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0361 0.068 0.172
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0234 0.0101 0.0101
Entamoeba histolytica hypothetical protein 0.0234 0.0101 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0971 0.3469 0.3469
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0234 0.0101 1
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0234 0.0101 0.0101

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19 uM Cytotoxicity against human A549 cells by MTT assay ChEMBL. 25241926
IC50 (functional) = 20.4 uM Cytotoxicity against human DU145 cells by MTT assay ChEMBL. 25241926
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli MTCC 739 after 24 hrs by well diffusion method ChEMBL. 25241926

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25241926

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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