Detailed information for compound 1847686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.852 | Formula: C18H16ClF2N3O4S
  • H donors: 3 H acceptors: 4 LogP: 2.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(C)NC(=O)c2c(NC1=O)c(Cl)cc(c2)S(=O)(=O)Nc1ccc(cc1F)F
  • InChi: 1S/C18H16ClF2N3O4S/c1-3-18(2)17(26)22-15-11(16(25)23-18)7-10(8-12(15)19)29(27,28)24-14-5-4-9(20)6-13(14)21/h4-8,24H,3H2,1-2H3,(H,22,26)(H,23,25)
  • InChiKey: FKMUEAUWXYPTIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens monoacylglycerol O-acyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni diacylglycerol O-acyltransferase 1 Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum 2-acylglycerol O-acyltransferase 1, putative Get druggable targets OG5_127120 All targets in OG5_127120
Onchocerca volvulus Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania infantum diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania major diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Candida albicans similar to diacylglycerol acyltransferase type 2B Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma brucei gambiense diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Toxoplasma gondii dgat2l1-prov protein Get druggable targets OG5_127120 All targets in OG5_127120
Brugia malayi diacylglycerol acyltransferase family protein Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma congolense diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Loa Loa (eye worm) diacylglycerol acyltransferase Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma cruzi diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania donovani diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Trypanosoma brucei diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Cryptosporidium parvum hypothetical protein with 4 transmembrane domains Get druggable targets OG5_127120 All targets in OG5_127120
Neospora caninum Diacylglycerol acyl transferase, related Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127120 All targets in OG5_127120
Leishmania braziliensis diacylglycerol acyltransferase, putative Get druggable targets OG5_127120 All targets in OG5_127120
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127120 All targets in OG5_127120
Schistosoma japonicum 2-acylglycerol O-acyltransferase 2-A, putative Get druggable targets OG5_127120 All targets in OG5_127120
Candida albicans similar to diacylglycerol acyltransferase type 2B Get druggable targets OG5_127120 All targets in OG5_127120
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major diacylglycerol acyltransferase, putative monoacylglycerol O-acyltransferase 2 334 aa 297 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0098 0.5055 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0.5055 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 0.4746
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.017 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.3192 0.2586
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.3192 0.2586
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.3192 0.2586
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0098 0.5055 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0046 0.1512 0.4737
Schistosoma mansoni alkaline phosphatase 0.017 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.017 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 0.4746
Toxoplasma gondii dgat2l1-prov protein 0.0098 0.5055 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0071 0.3192 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0071 0.3192 0.6315
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.3192 0.5
Echinococcus multilocularis intestinal type alkaline phosphatase 0.017 1 1
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.017 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 0.4746
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0046 0.1512 0.4737
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0049 0.1683 0.0482
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0098 0.5055 0.4615
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0098 0.5055 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0071 0.3192 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.3192 0.4746
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0071 0.3192 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0071 0.3192 0.4746
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.3192 0.2586
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0046 0.1512 0.0756
Brugia malayi hypothetical protein 0.0036 0.0818 0.1617
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.3192 0.2586
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Echinococcus multilocularis alkaline phosphatase 0.017 1 1
Onchocerca volvulus 0.0098 0.5055 0.5
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0071 0.3192 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.3192 0.4746
Brugia malayi diacylglycerol acyltransferase family protein 0.0098 0.5055 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0024 0.0003 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0046 0.1512 0.0756
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.3192 0.2586
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.017 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0071 0.3192 0.5
Leishmania major diacylglycerol acyltransferase, putative 0.0098 0.5055 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.3192 0.4746
Schistosoma mansoni alkaline phosphatase 0.017 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0071 0.3192 0.4746
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.3192 0.2586
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.3192 0.4746
Schistosoma mansoni hypothetical protein 0.0088 0.4389 0.3889
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.3192 0.2586
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0071 0.3192 0.4746
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0049 0.1683 0.0482
Echinococcus granulosus alkaline phosphatase 0.017 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0071 0.3192 0.4746
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0071 0.3192 0.5
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0024 0.0003 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.3192 0.4746

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 29 ml/min.kg Plasma clearance in mouse at 50 mg/kg, po and 1 mg/kg, iv ChEMBL. No reference
F (ADMET) = 74 % Bioavailability in mouse at 50 mg/kg, po and 1 mg/kg, iv ChEMBL. No reference
Fu (ADMET) = 1.7 % Unbound fraction in human plasma by equilibrium dialysis method ChEMBL. No reference
IC50 (binding) = 0.009 uM Inhibition of human MGAT2 by Rapidfire LCMS assay ChEMBL. No reference
IC50 (ADMET) = 27 uM Inhibition of CYP2C19 (unknown origin) LITERATURE. No reference
IC50 (ADMET) > 30 uM Inhibition of CYP2C9 (unknown origin) LITERATURE. No reference
IC50 (ADMET) > 30 uM Inhibition of CYP3A4 (unknown origin) LITERATURE. No reference
IC50 (ADMET) > 30 uM Inhibition of CYP2D6 (unknown origin) LITERATURE. No reference
IC50 (ADMET) > 30 uM Inhibition of CYP1A2 (unknown origin) LITERATURE. No reference
IC50 (binding) > 100 uM Inhibition of human ERG by electrophysiology assay ChEMBL. No reference
T1/2 (ADMET) = 0.2 hr Half life in mouse at 1 mg/kg, iv ChEMBL. No reference
T1/2 (ADMET) = 1.2 hr Half life in mouse at 50 mg/kg, po ChEMBL. No reference
Vdss (ADMET) = 0.5 L/Kg Volume of distribution at steady state in mouse at 50 mg/kg, po and 1 mg/kg, iv ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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