Detailed information for compound 1991239

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.472 | Formula: C28H29Cl2FN6O4
  • H donors: 4 H acceptors: 4 LogP: 4.04 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)c1c(Cl)ccc(c1F)Cl
  • InChi: 1S/C28H29Cl2FN6O4/c1-14-4-3-5-22(37-11-10-19(36-27(37)39)23-17(29)8-9-18(30)24(23)31)25-32-13-21(34-25)16-7-6-15(33-28(40)41-2)12-20(16)35-26(14)38/h6-9,12-14,19,22H,3-5,10-11H2,1-2H3,(H,32,34)(H,33,40)(H,35,38)(H,36,39)/t14-,19?,22+/m1/s1
  • InChiKey: FGJUHWGLUJLNMV-SROYVJGESA-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
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
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
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
Mycobacterium ulcerans polyketide synthase Pks13 0.0083 0.1225 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0056 0.0714 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0056 0.0714 0.5834
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0054 0.0683 0.5576
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0108 0.0506
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0059 0.0779 0.6357
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0691 0.3295
Mycobacterium leprae Probable polyketide synthase Pks1 0.0059 0.0779 0.6337
Mycobacterium ulcerans polyketide synthase 0.0059 0.0779 0.6357
Mycobacterium ulcerans fatty acid synthase Fas 0.0017 0.0007 0.0056
Loa Loa (eye worm) fatty acid synthase 0.0055 0.0701 0.3334
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0019 0.0037 0.0306
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0052 0.0647 0.528
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.2098 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.004 0.0424 0.3461
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0108 0.0506
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0052 0.0647 0.3076
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0054 0.0683 0.5576
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0036 0.0352 0.0395
Mycobacterium leprae Polyketide synthase Pks13 0.0083 0.1225 1
Schistosoma mansoni hypothetical protein 0.0557 1 1
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0045 0.0513 0.4155
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0372 0.1774
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0056 0.0714 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0046 0.0526 0.4299
Schistosoma mansoni hypothetical protein 0.0557 1 1
Loa Loa (eye worm) acyl carrier protein 0.0026 0.0157 0.0741
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0017 0.0007 0.0056
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0108 0.0506
Loa Loa (eye worm) hypothetical protein 0.0037 0.0372 0.1767
Mycobacterium tuberculosis Probable thioesterase TesA 0.0046 0.0542 0.443
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0046 0.0542 0.4398
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0002 0.0009
Mycobacterium ulcerans thioesterase TesA 0.0046 0.0542 0.443
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0045 0.0513 0.4188
Loa Loa (eye worm) hypothetical protein 0.0093 0.1416 0.6745
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0037 0.0365 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0023 0.01 0.0817
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0059 0.0779 0.6357
Schistosoma mansoni hypothetical protein 0.0037 0.0372 0.037
Toxoplasma gondii PAN domain-containing protein 0.0356 0.6288 1
Mycobacterium ulcerans thioesterase 0.0046 0.0542 0.443
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0059 0.0779 0.6357
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Mycobacterium ulcerans polyketide synthase Pks9 0.0037 0.0365 0.2981
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0083 0.1225 1
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0002 0.0009
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0056 0.0714 0.3405
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Mycobacterium ulcerans polyketide synthase 0.0056 0.0714 0.5834
Loa Loa (eye worm) hypothetical protein 0.0054 0.0691 0.3289
Onchocerca volvulus 0.0052 0.0647 0.3756
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0056 0.0714 0.5834
Mycobacterium ulcerans Type I modular polyketide synthase 0.0056 0.0714 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0032 0.0269 0.2199
Loa Loa (eye worm) hypothetical protein 0.0031 0.0261 0.1235
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0059 0.0779 0.6337
Onchocerca volvulus 0.0097 0.1478 0.9553
Echinococcus multilocularis geminin 0.0557 1 1
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Brugia malayi MH2 domain containing protein 0.013 0.2098 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0045 0.0513 0.4188
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0083 0.1225 1
Onchocerca volvulus Fatty acid synthase homolog 0.01 0.1542 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0059 0.0779 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0052 0.0647 0.3082
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0108 0.0506
Toxoplasma gondii type I fatty acid synthase, putative 0.0059 0.0779 0.1085
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Toxoplasma gondii type I fatty acid synthase, putative 0.004 0.0417 0.05
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.2098 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0105 0.1638 0.7808
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0028 0.0204 0.0156
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0059 0.0779 0.6357
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0108 0.0506
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0691 0.3289
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0056 0.0714 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0056 0.0714 0.5834
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0059 0.0779 0.6337
Loa Loa (eye worm) hypothetical protein 0.0023 0.0108 0.0506
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0037 0.0365 0.2981
Toxoplasma gondii PAN domain-containing protein 0.0356 0.6288 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0691 0.3295
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0056 0.0714 0.581
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514
Mycobacterium ulcerans Type I modular polyketide synthase 0.0056 0.0714 0.5834
Brugia malayi PAN domain containing protein 0.0023 0.0108 0.0514

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.83 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.
 
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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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