Detailed information for compound 1848072

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.284 | Formula: C21H17Cl2N3O3
  • H donors: 2 H acceptors: 5 LogP: 3.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1ccc(c(c1)Cl)c1ccc(cc1Cl)c1nc(C(=O)N)c(nc1C)C
  • InChi: 1S/C21H17Cl2N3O3/c1-10-19(26-20(21(24)29)11(2)25-10)13-4-6-15(17(23)9-13)14-5-3-12(7-16(14)22)8-18(27)28/h3-7,9H,8H2,1-2H3,(H2,24,29)(H,27,28)
  • InChiKey: JBPKLRDXEWMGAS-UHFFFAOYSA-N  

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 diacylglycerol O-acyltransferase 1 Starlite/ChEMBL No references
Homo sapiens sterol O-acyltransferase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Neospora caninum sterol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Cryptosporidium hominis acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Neospora caninum diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Candida albicans Acyl-CoA cholesterol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
Cryptosporidium parvum diacylglycerol acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Brugia malayi diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum Diacylglycerol O-acyltransferase 1, putative Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium falciparum diacylglycerol O-acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus multilocularis diacylglycerol O acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium berghei diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Plasmodium knowlesi diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme Get druggable targets OG5_128200 All targets in OG5_128200
Babesia bovis diacylglycerol acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Candida albicans Acyl-CoA cholesterol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium yoelii acyl transferase-related Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) diacylglycerol acyltransferase Get druggable targets OG5_128200 All targets in OG5_128200
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Theileria parva diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Plasmodium vivax diacylglycerol O-acyltransferase, putative Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma japonicum ko:K00635 diacylglycerol O-acyltransferase [EC2.3.1.20], putative Get druggable targets OG5_128200 All targets in OG5_128200
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni diacylglycerol O-acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200
Echinococcus granulosus diacylglycerol O acyltransferase 1 Get druggable targets OG5_128200 All targets in OG5_128200

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha sterol O-acyltransferase 1 492 aa 413 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi metacaspase 5, putative 0.0132 0 0.5
Brugia malayi diacylglycerol acyltransferase 0.0179 0.0315 0.0315
Onchocerca volvulus Cell death protein 3 homolog 0.0367 0.1579 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0179 0.0315 0.0315
Leishmania major metacaspase, putative 0.0132 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0132 0 0.5
Trypanosoma cruzi metacaspase, putative 0.0132 0 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0179 0.0315 1
Trypanosoma brucei metacaspase 5, putative 0.0132 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.0712 0.0712
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.1619 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0132 0 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0132 0 0.5
Echinococcus granulosus sterol O acyltransferase 1 0.029 0.1059 0.1059
Echinococcus multilocularis sterol O acyltransferase 1 0.029 0.1059 0.1059
Loa Loa (eye worm) hypothetical protein 0.029 0.1059 0.1059
Trypanosoma cruzi metacaspase, putative 0.0132 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0132 0 0.5
Echinococcus multilocularis caspase 2 0.0367 0.1579 0.1579
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.1619 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0367 0.1579 0.1579
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.026 0.0861 0.0861
Trypanosoma brucei metacaspase MCA3 0.0132 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1619 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0132 0 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0179 0.0315 0.0315
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.1619 1 1
Echinococcus granulosus caspase 2 0.0367 0.1579 0.1579
Trypanosoma brucei Metacaspase-4 0.0132 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0367 0.1579 0.1579
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0179 0.0315 1
Trypanosoma brucei metacaspase MCA2 0.0132 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0179 0.0315 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.026 0.0861 0.0861
Trypanosoma brucei metacaspase 0.0132 0 0.5
Echinococcus multilocularis caspase 0.026 0.0861 0.0861
Trichomonas vaginalis conserved hypothetical protein 0.0132 0 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.026 0.0861 0.0861
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.026 0.0861 0.0861
Brugia malayi Cell death protein 3 precursor 0.0367 0.1579 0.1579
Trypanosoma cruzi metacaspase, putative 0.0132 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0132 0 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0179 0.0315 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Echinococcus granulosus caspase 0.026 0.0861 0.0861
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0179 0.0315 0.0315
Schistosoma mansoni sterol O-acyltransferase 1 0.029 0.1059 0.1059
Trypanosoma cruzi metacaspase, putative 0.0132 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0132 0 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0179 0.0315 0.0315

Activities

Activity type Activity value Assay description Source Reference
Fu (ADMET) = 0.3 % Fraction unbound in human plasma ChEMBL. No reference
IC50 (binding) = 6 Inhibition of human ACAT1 ChEMBL. No reference
IC50 (binding) = 8.1 Inhibition of recombinant human DGAT1 expressed in sf9 cell membrane assessed as inhibition of radioactive trioleoylglycerol formation after 30 mins by liquid scintillation counting 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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