Detailed information for compound 1180499

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1583.02 | Formula: C66H92ClN13O28S
  • H donors: 19 H acceptors: 27 LogP: -4.46 Rotable bonds: 60
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(C)C)Cc1ccc(cc1)OS(=O)(=O)O)CCC(=O)O)CCC(=O)O)[C@H](CC)C)CCC(=O)O)CCC(=O)O)Cc1ccc(cc1)Cl)CC(=O)O
  • InChi: 1S/C66H92ClN13O28S/c1-5-33(4)55(79-59(96)41(20-25-53(89)90)72-56(93)38(17-22-50(83)84)73-61(98)44(28-34-8-12-36(67)13-9-34)78-63(100)46(30-54(91)92)70-49(82)31-68)65(102)80-26-6-7-47(80)64(101)74-40(19-24-52(87)88)57(94)71-39(18-23-51(85)86)58(95)77-45(29-35-10-14-37(15-11-35)108-109(105,106)107)62(99)76-43(27-32(2)3)60(97)75-42(66(103)104)16-21-48(69)81/h8-15,32-33,38-47,55H,5-7,16-31,68H2,1-4H3,(H2,69,81)(H,70,82)(H,71,94)(H,72,93)(H,73,98)(H,74,101)(H,75,97)(H,76,99)(H,77,95)(H,78,100)(H,79,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)(H,105,106,107)/t33-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,55-/m0/s1
  • InChiKey: RGIWRUWFDNUQHM-VBMOLHSPSA-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
Loa Loa (eye worm) hypothetical protein 0.0063 0.1222 0.2198
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0267 0.0481
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.1043 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.3696 0.6646
Onchocerca volvulus Huntingtin homolog 0.0104 0.2292 0.527
Brugia malayi intermediate filament protein 0.0026 0.0267 0.0481
Echinococcus multilocularis tar DNA binding protein 0.014 0.3218 0.691
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0123 0.2779 0.5968
Plasmodium falciparum ataxin-2 like protein, putative 0.0056 0.1043 1
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.1222 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.1222 0.2198
Brugia malayi MH2 domain containing protein 0.023 0.5561 1
Schistosoma mansoni tar DNA-binding protein 0.014 0.3218 0.691
Mycobacterium ulcerans esterase/lipase LipP 0.0063 0.1222 0.5
Schistosoma mansoni intermediate filament proteins 0.0026 0.0267 0.0574
Loa Loa (eye worm) hypothetical protein 0.0056 0.1043 0.1875
Schistosoma mansoni lamin 0.0026 0.0267 0.0574
Schistosoma mansoni tar DNA-binding protein 0.014 0.3218 0.691
Entamoeba histolytica hypothetical protein 0.0031 0.0407 0.5
Toxoplasma gondii ABC1 family protein 0.0063 0.1222 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0892 0.1915
Plasmodium vivax hypothetical protein, conserved 0.0063 0.1222 1
Loa Loa (eye worm) transcription factor SMAD2 0.023 0.5561 1
Entamoeba histolytica hypothetical protein 0.0031 0.0407 0.5
Brugia malayi Thioredoxin reductase 0.0035 0.0492 0.0884
Mycobacterium tuberculosis Probable lipase LipE 0.0063 0.1222 0.0768
Mycobacterium tuberculosis Probable reductase 0.0079 0.1643 0.121
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0892 0.1603
Loa Loa (eye worm) MH2 domain-containing protein 0.023 0.5561 1
Loa Loa (eye worm) RNA binding protein 0.014 0.3218 0.5786
Brugia malayi hypothetical protein 0.0174 0.4108 0.7387
Loa Loa (eye worm) hypothetical protein 0.0108 0.2398 0.4312
Mycobacterium tuberculosis Conserved protein 0.0063 0.1222 0.0768
Onchocerca volvulus 0.0063 0.1222 0.2486
Trichomonas vaginalis penicillin-binding protein, putative 0.0063 0.1222 0.5
Loa Loa (eye worm) glutathione reductase 0.0035 0.0492 0.0884
Echinococcus granulosus intermediate filament protein 0.0026 0.0267 0.0574
Loa Loa (eye worm) hypothetical protein 0.0063 0.1222 0.2198
Echinococcus multilocularis thioredoxin glutathione reductase 0.0035 0.0504 0.1082
Echinococcus granulosus tar DNA binding protein 0.014 0.3218 0.691
Toxoplasma gondii LsmAD domain-containing protein 0.0056 0.1043 0.7546
Echinococcus granulosus geminin 0.0195 0.4656 1
Schistosoma mansoni hypothetical protein 0.005 0.0892 0.1915
Mycobacterium ulcerans lipase LipD 0.0063 0.1222 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0079 0.1643 0.121
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.3696 0.6646
Schistosoma mansoni hypothetical protein 0.005 0.0892 0.1915
Schistosoma mansoni hypothetical protein 0.005 0.0892 0.1915
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0088 0.1871 1
Echinococcus multilocularis lamin 0.0026 0.0267 0.0574
Loa Loa (eye worm) hypothetical protein 0.0063 0.1222 0.2198
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0123 0.2779 0.4997
Mycobacterium tuberculosis Conserved protein 0.0063 0.1222 0.0768
Entamoeba histolytica hypothetical protein 0.0031 0.0407 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0123 0.2779 0.5968
Brugia malayi beta-lactamase 0.0063 0.1222 0.2198
Echinococcus granulosus lamin 0.0026 0.0267 0.0574
Brugia malayi RNA recognition motif domain containing protein 0.014 0.3218 0.5786
Trypanosoma brucei hypothetical protein, conserved 0.0063 0.1222 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0063 0.1222 0.0768
Schistosoma mansoni hypothetical protein 0.0031 0.0407 0.0875
Schistosoma mansoni lamin 0.0026 0.0267 0.0574
Mycobacterium tuberculosis Probable esterase LipL 0.0063 0.1222 0.0768
Plasmodium vivax ataxin-2 like protein, putative 0.0056 0.1043 0.7546
Mycobacterium tuberculosis Probable lipase LipD 0.0063 0.1222 0.0768
Loa Loa (eye worm) hypothetical protein 0.005 0.0892 0.1603
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0123 0.2779 0.5968
Schistosoma mansoni hypothetical protein 0.005 0.0892 0.1915
Trichomonas vaginalis penicillin-binding protein, putative 0.0063 0.1222 0.5
Brugia malayi beta-lactamase family protein 0.0063 0.1222 0.2198
Mycobacterium tuberculosis Probable oxidoreductase 0.0088 0.1871 0.1451
Trichomonas vaginalis esterase, putative 0.0063 0.1222 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0244 0.0523
Brugia malayi hypothetical protein 0.0036 0.0529 0.0952
Onchocerca volvulus 0.0174 0.4108 1
Trichomonas vaginalis D-aminoacylase, putative 0.0063 0.1222 0.5
Schistosoma mansoni tar DNA-binding protein 0.014 0.3218 0.691
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.1043 0.7546
Schistosoma mansoni tar DNA-binding protein 0.014 0.3218 0.691
Mycobacterium ulcerans beta-lactamase 0.0063 0.1222 0.5
Entamoeba histolytica hypothetical protein 0.0031 0.0407 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0063 0.1222 0.0768
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0079 0.1643 0.6477
Brugia malayi RNA binding protein 0.014 0.3218 0.5786
Echinococcus multilocularis GPCR, family 2 0.005 0.0892 0.1915
Echinococcus granulosus lamin dm0 0.0026 0.0267 0.0574
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0123 0.2779 0.5968
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0123 0.2779 0.5968
Brugia malayi TAR-binding protein 0.014 0.3218 0.5786
Trichomonas vaginalis D-aminoacylase, putative 0.0063 0.1222 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0892 0.1915
Echinococcus multilocularis geminin 0.0195 0.4656 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0035 0.0504 0.1082
Loa Loa (eye worm) hypothetical protein 0.0104 0.2292 0.4121
Onchocerca volvulus 0.0063 0.1222 0.2486
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0079 0.1643 0.121
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.014 0.3218 0.5786
Trypanosoma brucei PAB1-binding protein , putative 0.0056 0.1043 0.7546
Loa Loa (eye worm) beta-lactamase 0.0063 0.1222 0.2198
Schistosoma mansoni hypothetical protein 0.0195 0.4656 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0031 0.0407 0.0875
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0244 0.0523
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0063 0.1222 0.2198
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0063 0.1222 0.2625
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0031 0.0407 0.0875
Onchocerca volvulus Huntingtin homolog 0.0104 0.2292 0.527
Trypanosoma cruzi PAB1-binding protein , putative 0.0056 0.1043 0.7546
Brugia malayi glutathione reductase 0.0035 0.0492 0.0884
Leishmania major hypothetical protein, conserved 0.0056 0.1043 0.7546
Brugia malayi hypothetical protein 0.0104 0.2292 0.4121
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.2398 0.4312
Echinococcus granulosus GPCR family 2 0.005 0.0892 0.1915
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0063 0.1222 0.2198
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0088 0.1871 0.1451
Loa Loa (eye worm) hypothetical protein 0.0104 0.2292 0.4121
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0892 0.1603
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0063 0.1222 0.5
Brugia malayi hypothetical protein 0.0031 0.0407 0.0732
Brugia malayi beta-lactamase family protein 0.0063 0.1222 0.2198
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0267 0.0481
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.1222 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0063 0.1222 0.2625
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0892 0.1915
Brugia malayi hypothetical protein 0.0056 0.1043 0.1875
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0123 0.2779 0.5968
Echinococcus granulosus beta LACTamase domain containing family member 0.0063 0.1222 0.2625
Loa Loa (eye worm) TAR-binding protein 0.014 0.3218 0.5786
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0063 0.1222 0.2625
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0079 0.1643 0.121
Loa Loa (eye worm) hypothetical protein 0.0063 0.1222 0.2198
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0079 0.1643 0.121
Brugia malayi Latrophilin receptor protein 2 0.005 0.0892 0.1603
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0267 0.0481
Schistosoma mansoni transcription factor LCR-F1 0.0031 0.0407 0.0875
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.3696 0.6646
Schistosoma mansoni hypothetical protein 0.0195 0.4656 1
Schistosoma mansoni hypothetical protein 0.0025 0.0244 0.0523
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0063 0.1222 0.0768
Onchocerca volvulus 0.0063 0.1222 0.2486
Loa Loa (eye worm) hypothetical protein 0.0174 0.4108 0.7387
Loa Loa (eye worm) hypothetical protein 0.0026 0.0255 0.0459
Echinococcus multilocularis lamin dm0 0.0026 0.0267 0.0574
Schistosoma mansoni hypothetical protein 0.0108 0.2398 0.515
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0063 0.1222 0.0768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0123 0.2779 0.5968
Mycobacterium ulcerans hypothetical protein 0.0063 0.1222 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0892 0.1915
Schistosoma mansoni tar DNA-binding protein 0.014 0.3218 0.691
Mycobacterium tuberculosis Conserved protein 0.0063 0.1222 0.0768
Loa Loa (eye worm) thioredoxin reductase 0.0035 0.0492 0.0884
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.3696 0.6646
Loa Loa (eye worm) hypothetical protein 0.0026 0.0267 0.0481
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0123 0.2779 0.4997
Echinococcus multilocularis musashi 0.0026 0.0267 0.0574
Leishmania major hypothetical protein, conserved 0.0063 0.1222 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.1222 0.2198
Mycobacterium tuberculosis Probable dehydrogenase 0.0079 0.1643 0.121
Trichomonas vaginalis D-aminoacylase, putative 0.0063 0.1222 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0088 0.1871 0.1451

Activities

No activities found for this compound.

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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