Detailed information for compound 401250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1157.39 | Formula: C53H84N14O13S
  • H donors: 16 H acceptors: 13 LogP: -2.82 Rotable bonds: 47
    Rule of 5 violations (Lipinski): 4
  • SMILES: SCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCN=C(N)N)CC(C)C)CC(C)C)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CO)CCCCN
  • InChi: 1S/C53H84N14O13S/c1-30(2)23-39(47(74)60-28-44(71)62-38(52(79)80)14-10-21-58-53(56)57)64-49(76)40(24-31(3)4)65-48(75)37(19-22-81)61-43(70)27-59-46(73)36(13-8-9-20-54)63-50(77)41(26-32-11-6-5-7-12-32)66-51(78)42(29-68)67-45(72)35(55)25-33-15-17-34(69)18-16-33/h5-7,11-12,15-18,30-31,35-42,68-69,81H,8-10,13-14,19-29,54-55H2,1-4H3,(H,59,73)(H,60,74)(H,61,70)(H,62,71)(H,63,77)(H,64,76)(H,65,75)(H,66,78)(H,67,72)(H,79,80)(H4,56,57,58)/t35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
  • InChiKey: HNBJBCFZXCBBIJ-BXXNOCLASA-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
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0972 0.0482
Toxoplasma gondii methionine aminopeptidase 0.022 0.9 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0689 0.0146
Brugia malayi beta-lactamase family protein 0.0036 0.0913 0.1014
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0972 0.0431
Onchocerca volvulus 0.0031 0.0689 0.013
Brugia malayi metallopeptidase family M24 containing protein 0.0028 0.0566 0.0629
Echinococcus granulosus lamin dm0 0.0028 0.0567 0.0001
Loa Loa (eye worm) hypothetical protein 0.0027 0.0544 0.0605
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.022 0.9 1
Toxoplasma gondii methionine aminopeptidase 0.022 0.9 1
Mycobacterium ulcerans hypothetical protein 0.0036 0.0913 0.0411
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0972 0.0431
Loa Loa (eye worm) hypothetical protein 0.0036 0.0913 0.1014
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0913 0.0395
Mycobacterium tuberculosis Conserved protein 0.0036 0.0913 0.0395
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0913 0.0411
Trypanosoma brucei glucosidase, putative 0.0037 0.0972 0.0482
Echinococcus multilocularis musashi 0.0028 0.0567 0.0001
Loa Loa (eye worm) beta-lactamase 0.0036 0.0913 0.1014
Schistosoma mansoni hypothetical protein 0.0168 0.6718 0.7294
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0972 0.108
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.6674 0.7242
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0972 0.0431
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.022 0.9 1
Mycobacterium ulcerans methionine aminopeptidase 0.022 0.9 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.9353 1
Onchocerca volvulus 0.0036 0.0913 0.0368
Mycobacterium tuberculosis Conserved protein 0.0036 0.0913 0.0395
Brugia malayi metallopeptidase family M24 containing protein 0.0028 0.0566 0.0629
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0028 0.0566 0.0629
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2102 0.1821
Mycobacterium leprae Probable lipase LipE 0.0036 0.0913 0.0411
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0972 0.0431
Echinococcus granulosus tar DNA binding protein 0.0063 0.2102 0.1821
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0913 0.0395
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0913 0.1014
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0972 0.0431
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0972 0.108
Chlamydia trachomatis methionine aminopeptidase 0.022 0.9 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2102 0.1821
Schistosoma mansoni alpha glucosidase 0.0037 0.0972 0.0482
Mycobacterium ulcerans beta-lactamase 0.0036 0.0913 0.0411
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0972 0.0431
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1954 0.158
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0913 0.0411
Trichomonas vaginalis esterase, putative 0.0036 0.0913 0.0368
Schistosoma mansoni hypothetical protein 0.0168 0.6718 0.7294
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0913 0.0411
Brugia malayi initiation factor 2-associated protein. 0.0028 0.0566 0.0629
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0913 0.0411
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0972 0.0482
Echinococcus multilocularis lamin 0.0028 0.0567 0.0001
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0913 0.1014
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.6674 0.7415
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.022 0.9 1
Giardia lamblia Xaa-Pro dipeptidase 0.0028 0.0566 0.5
Onchocerca volvulus 0.0097 0.3584 0.32
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0689 0.0146
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0972 0.0431
Brugia malayi Pre-SET motif family protein 0.0031 0.0689 0.0765
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0913 0.0368
Echinococcus granulosus lamin 0.0028 0.0567 0.0001
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.022 0.9 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0913 0.0395
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0913 0.0411
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2102 0.1821
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.6674 0.7415
Loa Loa (eye worm) hypothetical protein 0.0036 0.0913 0.1014
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0689 0.0146
Mycobacterium ulcerans lipase LipD 0.0036 0.0913 0.0411
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.022 0.9 0.9598
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0689 0.0146
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.8707 0.9674
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0913 0.0411
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0689 0.0146
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1954 0.1646
Giardia lamblia Xaa-Pro dipeptidase 0.0028 0.0566 0.5
Brugia malayi RNA binding protein 0.0063 0.2102 0.2336
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0913 0.0395
Mycobacterium ulcerans methionine aminopeptidase MapB 0.022 0.9 1
Schistosoma mansoni lamin 0.0028 0.0567 0.0001
Loa Loa (eye worm) initiation factor 2-associated protein 0.0028 0.0566 0.0629
Echinococcus multilocularis lamin dm0 0.0028 0.0567 0.0001
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.022 0.9 1
Trypanosoma brucei methionine aminopeptidase, putative 0.022 0.9 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0567 0.0629
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0913 0.0368
Giardia lamblia Methionine aminopeptidase 0.0028 0.0566 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0972 0.0431
Onchocerca volvulus 0.0036 0.0913 0.0368
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1954 0.1646
Loa Loa (eye worm) hypothetical protein 0.0036 0.0913 0.1014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1954 0.1646
Loa Loa (eye worm) hypothetical protein 0.0028 0.0566 0.0629
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0913 0.0411
Schistosoma mansoni alpha-glucosidase 0.0144 0.5654 0.6032
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1954 0.1646
Onchocerca volvulus 0.0028 0.0567 0.0001
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2102 0.1821
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0913 0.0368
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0972 0.0482
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0913 0.0395
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.022 0.9 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1954 0.1646
Brugia malayi Pre-SET motif family protein 0.0213 0.8707 0.9674
Loa Loa (eye worm) hypothetical protein 0.0031 0.0689 0.0765
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.064 0.0087
Echinococcus multilocularis geminin 0.0168 0.6718 0.7294
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.022 0.9 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0972 0.0482
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.022 0.9 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0567 0.0001
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2102 0.2336
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0913 0.0411
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0028 0.0566 0.0629
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.022 0.9 1
Schistosoma mansoni alpha-glucosidase 0.0144 0.5654 0.6032
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1954 0.1646
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0972 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0567 0.0629
Loa Loa (eye worm) RNA binding protein 0.0063 0.2102 0.2336
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0913 0.0411
Echinococcus granulosus intermediate filament protein 0.0028 0.0567 0.0001
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0689 0.0146
Schistosoma mansoni lamin 0.0028 0.0567 0.0001
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.6674 0.7242
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.022 0.9 0.9598
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0689 0.0146
Leishmania major hypothetical protein, conserved 0.0036 0.0913 0.0411
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0689 0.0146
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0567 0.0629
Trichomonas vaginalis set domain proteins, putative 0.0243 1 1
Brugia malayi beta-lactamase 0.0036 0.0913 0.1014
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.022 0.9 1
Brugia malayi TAR-binding protein 0.0063 0.2102 0.2336
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0567 0.0629
Echinococcus granulosus geminin 0.0168 0.6718 0.7294
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0913 0.0411
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1954 0.1646
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0913 0.0411
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2102 0.2336
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.022 0.9 1
Brugia malayi intermediate filament protein 0.0028 0.0567 0.0629
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0913 0.0395
Loa Loa (eye worm) hypothetical protein 0.0036 0.0913 0.1014
Mycobacterium tuberculosis Conserved protein 0.0036 0.0913 0.0395
Onchocerca volvulus 0.0036 0.0913 0.0368
Loa Loa (eye worm) hypothetical protein 0.0028 0.0566 0.0629
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2102 0.1821
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.022 0.9 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2102 0.2336
Brugia malayi beta-lactamase family protein 0.0036 0.0913 0.1014
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.6674 0.7242
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2102 0.1821
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1954 0.1646
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0913 0.0368
Toxoplasma gondii ABC1 family protein 0.0036 0.0913 0.0411
Plasmodium vivax methionine aminopeptidase 1b, putative 0.022 0.9 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.022 0.9 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.022 0.9 1
Loa Loa (eye worm) DNA-binding protein 0.0028 0.0566 0.0629
Brugia malayi Methionine aminopeptidase protein type I 0.022 0.9 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.022 0.9 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0913 0.1014
Onchocerca volvulus 0.0028 0.0567 0.0001
Brugia malayi metallopeptidase family M24 containing protein 0.0028 0.0566 0.0629
Loa Loa (eye worm) methionine aminopeptidase type I 0.022 0.9 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0566 0.0629
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.022 0.9 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0972 0.0431
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1954 0.1646
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0913 0.0395
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0972 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0972 0.0482
Plasmodium vivax methionine aminopeptidase 1a, putative 0.022 0.9 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0913 0.1014
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0689 0.0146
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0913 0.0368
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0972 0.0482
Treponema pallidum methionine aminopeptidase (map) 0.022 0.9 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.9 uM Effective dose required for smooth muscle contraction in human fetal artery ChEMBL. 7932541
EC50 (functional) = 15.1 uM Effective dose of the compound required for smooth muscle contraction in Guinea pig lung parenchyma ChEMBL. 7932541
EC50 (functional) = 26.8 uM Effective dose required for smooth muscle contraction in guinea pig ileum ChEMBL. 7932541
pD2 (binding) = 4.61 Pharmacological activity against C5a receptor in guinea pig ileum ChEMBL. 7932541
pD2 (binding) = 5 Tested for pharmacological activity against C5a receptor in Guinea pig lung parenchyma ChEMBL. 7932541
pD2 (binding) = 5.34 Pharmacological activity against C5a receptor in human fetal artery ChEMBL. 7932541
Platelet aggregation (functional) = 10.5 uM Platelet aggregation in guinea pig ChEMBL. 7932541

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

1 literature reference was collected for this gene.

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