Detailed information for compound 1991246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.015 | Formula: C27H29ClFN7O4
  • H donors: 4 H acceptors: 5 LogP: 2.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](c1nc2c[nH]1)N1CCC(NC1=O)c1nccc(c1F)Cl
  • InChi: 1S/C27H29ClFN7O4/c1-14-4-3-5-21(36-11-9-18(35-26(36)38)23-22(29)17(28)8-10-30-23)24-31-13-20(33-24)16-7-6-15(32-27(39)40-2)12-19(16)34-25(14)37/h6-8,10,12-14,18,21H,3-5,9,11H2,1-2H3,(H,31,33)(H,32,39)(H,34,37)(H,35,38)/t14-,18?,21+/m1/s1
  • InChiKey: IUGQXUQEKTZPLY-OWRKKYCOSA-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 coagulation factor XI Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
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 granulosus geminin 0.0907 0.944 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0146 1
Toxoplasma gondii hypothetical protein 0.0023 0.0175 0.0476
Toxoplasma gondii microneme protein MIC17C 0.0023 0.0175 0.0476
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0146 1
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Brugia malayi MH1 domain containing protein 0.0009 0.0025 0.0199
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0025 0.0199
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.127 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0146 0.5
Trypanosoma brucei unspecified product 0.0014 0.008 0.55
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0175 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Onchocerca volvulus 0.0023 0.0175 0.5
Echinococcus granulosus dna polymerase eta 0.002 0.0146 0.0128
Brugia malayi MH1 domain containing protein 0.0009 0.0025 0.0199
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0023 0.0175 0.0476
Leishmania major DNA polymerase kappa, putative 0.002 0.0146 1
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0175 0.1374
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0146 0.115
Onchocerca volvulus 0.0023 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Onchocerca volvulus 0.0023 0.0175 0.5
Leishmania major DNA polymerase eta, putative 0.002 0.0146 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0146 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0146 0.0155
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0175 0.0476
Echinococcus granulosus dna polymerase kappa 0.002 0.0146 0.0128
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0175 0.0476
Toxoplasma gondii hypothetical protein 0.0023 0.0175 0.0476
Giardia lamblia DINP protein human, muc B family 0.002 0.0146 1
Onchocerca volvulus 0.0023 0.0175 0.5
Onchocerca volvulus 0.0023 0.0175 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0146 1
Onchocerca volvulus 0.0023 0.0175 0.5
Toxoplasma gondii PAN domain-containing protein 0.0356 0.3667 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.008 0.55
Onchocerca volvulus 0.0023 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0175 0.1374
Brugia malayi MH2 domain containing protein 0.0009 0.0025 0.0199
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Toxoplasma gondii microneme protein MIC17A 0.0023 0.0175 0.0476
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0027
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0027
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0146 0.0155
Loa Loa (eye worm) hypothetical protein 0.002 0.0146 0.115
Toxoplasma gondii PAN domain-containing protein 0.0356 0.3667 1
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.127 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0146 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0025 0.0027
Toxoplasma gondii subtilisin SUB12 0.0023 0.0175 0.0476
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0146 0.5
Brugia malayi MH2 domain containing protein 0.0128 0.127 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0146 0.0155
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Brugia malayi Smad1 0.0009 0.0025 0.0199
Onchocerca volvulus 0.0023 0.0175 0.5
Toxoplasma gondii microneme protein MIC4 0.0023 0.0175 0.0476
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0175 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0146 1
Trypanosoma brucei unspecified product 0.0014 0.008 0.55
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0146 0.5
Loa Loa (eye worm) Smad1 0.0009 0.0025 0.0199
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Echinococcus multilocularis dna polymerase kappa 0.002 0.0146 0.0121
Onchocerca volvulus 0.0023 0.0175 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.008 0.55
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0146 0.0128
Onchocerca volvulus 0.0023 0.0175 0.5
Trypanosoma brucei unspecified product 0.002 0.0146 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0025 0.0199
Onchocerca volvulus 0.0023 0.0175 0.5
Toxoplasma gondii microneme protein, putative 0.0023 0.0175 0.0476
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.008 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0146 1
Toxoplasma gondii microneme protein MIC17B 0.0023 0.0175 0.0476
Brugia malayi MH2 domain containing protein 0.0009 0.0025 0.0199
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0146 0.5
Plasmodium vivax DNA repair protein REV1, putative 0.0006 0 0.5
Schistosoma mansoni Smad4 0.0009 0.0025 0.0027
Plasmodium falciparum DNA repair protein REV1, putative 0.0006 0 0.5
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Toxoplasma gondii PAN/Apple domain-containing protein 0.0023 0.0175 0.0476
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0146 0.115
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0175 0.1374
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0146 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Schistosoma mansoni hypothetical protein 0.0907 0.944 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0146 0.0121
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0146 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0146 1
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0175 0.0476
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0175 0.1374
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0175 0.0476
Schistosoma mansoni hypothetical protein 0.0907 0.944 1
Echinococcus multilocularis dna polymerase eta 0.002 0.0146 0.0121
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0025 0.0027
Brugia malayi PAN domain containing protein 0.0023 0.0175 0.1374
Schistosoma mansoni smad 0.0009 0.0025 0.0027
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0146 1
Echinococcus multilocularis geminin 0.0907 0.944 0.9438
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0146 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0146 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0146 0.115

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) < 5 nM BindingDB_Patents: In Vitro Assay. The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or thrombin, can be determined using a relevant purified serine protease, respectively, and an appropriate synthetic substrate. The rate of hydrolysis of the chromogenic or fluorogenic substrate by the relevant serine protease was measured both in the absence and presence of compounds of the present invention. Assays were conducted at room temperature or at 37° C. Hydrolysis of the substrate resulted in the release of pNA (para nitroaniline), which was monitored spectrophotometrically by measuring the increase in absorbance at 405 nm, or the release of AMC (amino methylcoumarin), which was monitored spectrofluorometrically by measuring the increase in emission at 460 nm with excitation at 380 nm. A decrease in the rate of absorbance or fluorescence change in the presence of inhibitor is indicative of enzyme inhibition. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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