Detailed information for compound 342149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 708.892 | Formula: C33H60N10O7
  • H donors: 8 H acceptors: 7 LogP: -2.81 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N
  • InChi: 1S/C33H60N10O7/c1-19(2)18-23(28(45)41-26(20(3)4)31(48)43-17-9-13-25(43)32(49)50)40-27(44)22(11-5-6-14-34)39-29(46)24-12-8-16-42(24)30(47)21(35)10-7-15-38-33(36)37/h19-26H,5-18,34-35H2,1-4H3,(H,39,46)(H,40,44)(H,41,45)(H,49,50)(H4,36,37,38)/t21-,22-,23-,24-,25-,26-/m0/s1
  • InChiKey: MZMLZAIJYANOMP-FRSCJGFNSA-N  


Substructure search Similarity search

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
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1637 0.1637
Giardia lamblia Nitric oxide synthase, inducible 0.0024 0.0173 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.1303 0.1303
Onchocerca volvulus 0.0153 0.4875 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.3492 0.4351
Loa Loa (eye worm) hypothetical protein 0.0055 0.1303 0.1623
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0027 0.0285 0.0356
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0027 0.0285 0.5
Onchocerca volvulus 0.0048 0.1059 0.2173
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0027 0.0285 0.0356
Leishmania major p450 reductase, putative 0.0027 0.0285 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0027 0.0285 0.0356
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.8026 1
Schistosoma mansoni hypothetical protein 0.0172 0.5552 0.5552
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.1303 0.1623
Plasmodium vivax unspecified product 0.0112 0.3382 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.6236 0.777
Brugia malayi hypothetical protein 0.0153 0.4875 0.6075
Brugia malayi RNA binding protein 0.0064 0.1637 0.2039
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.1303 0.1623
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1637 0.1637
Trypanosoma cruzi p450 reductase, putative 0.0027 0.0285 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1637 0.2039
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.1059 0.132
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.1059 0.132
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0027 0.0285 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0285 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0027 0.0285 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1637 0.2039
Schistosoma mansoni hypothetical protein 0.0049 0.1079 0.1079
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.1059 0.2173
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0027 0.0285 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.3492 0.4351
Plasmodium vivax vivapain-1 0.0112 0.3382 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0285 0.0356
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1637 0.2039
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1637 0.1637
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1059 0.1059
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1637 0.1637
Schistosoma mansoni lipoxygenase 0.0081 0.223 0.223
Echinococcus granulosus geminin 0.0172 0.5552 0.6918
Brugia malayi FAD binding domain containing protein 0.0027 0.0285 0.0356
Echinococcus granulosus tar DNA binding protein 0.0064 0.1637 0.2039
Loa Loa (eye worm) hypothetical protein 0.0153 0.4875 0.6075
Schistosoma mansoni lipoxygenase 0.0115 0.3492 0.3492
Echinococcus granulosus survival motor neuron protein 1 0.024 0.8026 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.1059 0.1059
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.6236 0.777
Brugia malayi mbt repeat family protein 0.0048 0.1059 0.132
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0027 0.0285 0.0844
Loa Loa (eye worm) hypothetical protein 0.0048 0.1059 0.132
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.1059 0.132
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.1303 0.1623
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.1059 0.132
Loa Loa (eye worm) FAD binding domain-containing protein 0.0027 0.0285 0.0356
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.1303 0.1623
Loa Loa (eye worm) hypothetical protein 0.024 0.8026 1
Giardia lamblia Hypothetical protein 0.0024 0.0173 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.1059 0.132
Plasmodium falciparum cysteine proteinase falcipain 1 0.0112 0.3382 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.1303 0.1623
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.1059 0.1059
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1637 0.2039
Loa Loa (eye worm) MBCTL1 0.0055 0.1303 0.1623
Schistosoma mansoni cytochrome P450 reductase 0.0027 0.0285 0.0285
Plasmodium vivax unspecified product 0.0105 0.3111 0.9198
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0027 0.0285 0.5
Echinococcus multilocularis geminin 0.0172 0.5552 0.6918
Brugia malayi TAR-binding protein 0.0064 0.1637 0.2039
Brugia malayi mbt repeat family protein 0.0048 0.1059 0.132
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 0.0285 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0027 0.0285 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0027 0.0285 0.0356
Plasmodium vivax flavodoxin domain containing protein 0.0024 0.0173 0.0512
Brugia malayi flavodoxin family protein 0.0027 0.0285 0.0356
Schistosoma mansoni survival motor neuron protein 0.0049 0.1079 0.1079
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0027 0.0285 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0027 0.0285 0.5
Onchocerca volvulus 0.0049 0.1079 0.2213
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1637 0.1637
Plasmodium falciparum nitric oxide synthase, putative 0.0027 0.0285 0.0844
Schistosoma mansoni hypothetical protein 0.0172 0.5552 0.5552
Brugia malayi hypothetical protein 0.024 0.8026 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1079 0.1344
Loa Loa (eye worm) RNA binding protein 0.0064 0.1637 0.2039

Activities

Activity type Activity value Assay description Source Reference
APTT (functional) No activity 0 s Anticoagulantactivity of compound in respect to APTT in human poor platelet plasma (PPP) at a concentration 41.89(nM) of was measured by the Amelung coagulometer KC4A apparatus ChEMBL. 16084083
APTT (functional) = 3.8 s Anticoagulantactivity of compound in respect to APTT in human poor platelet plasma (PPP) at a concentration 272.29(nM) of was measured by the Amelung coagulometer KC4A apparatus ChEMBL. 16084083
APTT (functional) = 5.5 s Anticoagulantactivity of compound in respect to APTT in human poor platelet plasma (PPP) at 418.91 nM concentration was measured by the Amelung coagulometer KC4A apparatus ChEMBL. 16084083
APTT (functional) = 15.6 s Anticoagulantactivity of compound in respect to APTT in human poor platelet plasma (PPP) at a concentration 523.64(nM) of was measured by the Amelung coagulometer KC4A apparatus ChEMBL. 16084083
APTT (functional) = 62.4 s Anticoagulantactivity of compound in respect to APTT in human poor platelet plasma (PPP) at a concentration 802.24(nM) of was measured by the Amelung coagulometer KC4A apparatus ChEMBL. 16084083
IC50 (functional) = 802.240000000001 nM Concentration of the compound for doublingAPTT clotting times of human plasma ChEMBL. 16084083

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

1 literature reference was collected for this gene.

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