Detailed information for compound 1475377

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3273.03 | Formula: C160H251N51O24
  • H donors: 42 H acceptors: 29 LogP: 5.02 Rotable bonds: 140
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=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)N[C@H](C(=O)NCCCCCCCC(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)Cc1[nH]cnc1)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CCCCN)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(C)C)CC(C)C)Cc1[nH]cnc1)Cc1[nH]cnc1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CC(C)C)CCCCN
  • InChi: 1S/C160H251N51O24/c1-15-97(13)132(155(234)196-113(54-34-37-61-163)141(220)206-127(77-104-83-175-88-186-104)151(230)204-124(74-101-47-27-22-28-48-101)154(233)211-133(98(14)16-2)156(235)209-130(80-107-86-178-91-189-107)149(228)195-115(56-41-65-182-159(170)171)139(218)197-117(134(165)213)72-99-43-23-20-24-44-99)210-153(232)123(73-100-45-25-21-26-46-100)190-131(212)58-29-18-17-19-38-62-179-136(215)126(76-103-82-174-87-185-103)205-146(225)122(71-96(11)12)202-145(224)121(70-95(9)10)203-150(229)128(78-105-84-176-89-187-105)208-152(231)129(79-106-85-177-90-188-106)207-147(226)120(69-94(7)8)199-140(219)112(53-33-36-60-162)191-137(216)111(52-32-35-59-161)193-143(222)118(67-92(3)4)201-144(223)119(68-93(5)6)200-142(221)116(57-42-66-183-160(172)173)192-138(217)114(55-40-64-181-158(168)169)194-148(227)125(75-102-81-184-110-51-31-30-49-108(102)110)198-135(214)109(164)50-39-63-180-157(166)167/h20-28,30-31,43-49,51,81-98,109,111-130,132-133,184H,15-19,29,32-42,50,52-80,161-164H2,1-14H3,(H2,165,213)(H,174,185)(H,175,186)(H,176,187)(H,177,188)(H,178,189)(H,179,215)(H,190,212)(H,191,216)(H,192,217)(H,193,222)(H,194,227)(H,195,228)(H,196,234)(H,197,218)(H,198,214)(H,199,219)(H,200,221)(H,201,223)(H,202,224)(H,203,229)(H,204,230)(H,205,225)(H,206,220)(H,207,226)(H,208,231)(H,209,235)(H,210,232)(H,211,233)(H4,166,167,180)(H4,168,169,181)(H4,170,171,182)(H4,172,173,183)/t97-,98-,109-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,132-,133-/m0/s1
  • InChiKey: LSKLDRCUDLHMPN-HHQKSRHVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis acetylcholinesterase 0.4824 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Schistosoma mansoni hypothetical protein 0.0275 0.0429 0.0429
Echinococcus multilocularis BC026374 protein (S09 family) 0.0815 0.1565 0.1565
Onchocerca volvulus 0.257 0.5256 0.9
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Onchocerca volvulus 0.027 0.0417 0.0645
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0815 0.1565 1
Brugia malayi Trypsin family protein 0.0275 0.0429 0.0429
Schistosoma mansoni hypothetical protein 0.0092 0.0043 0.0043
Brugia malayi Trypsin-like protease protein 5 0.0275 0.0429 0.0429
Brugia malayi prolyl oligopeptidase family protein 0.026 0.0397 0.0397
Loa Loa (eye worm) hypothetical protein 0.027 0.0417 0.0417
Onchocerca volvulus 0.0188 0.0245 0.0348
Schistosoma mansoni neuroligin 3 (S09 family) 0.0815 0.1565 0.1565
Onchocerca volvulus 0.0815 0.1565 0.2627
Brugia malayi Muscle positioning protein 4 0.0108 0.0077 0.0077
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Brugia malayi hypothetical protein 0.0275 0.0429 0.0429
Echinococcus multilocularis neuroligin 0.0815 0.1565 0.1565
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Echinococcus multilocularis prolyl endopeptidase 0.026 0.0397 0.0397
Onchocerca volvulus Prolyl endopeptidase homolog 0.026 0.0397 0.0611
Toxoplasma gondii prolyl endopeptidase 0.026 0.0397 0.412
Loa Loa (eye worm) hypothetical protein 0.053 0.0964 0.0964
Echinococcus multilocularis tissue type plasminogen activator 0.053 0.0964 0.0964
Loa Loa (eye worm) TK/ROR protein kinase 0.053 0.0964 0.0964
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0275 0.0429 0.0429
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0121 0.0104 0.0104
Schistosoma mansoni serine/threonine protein kinase 0.0258 0.0393 0.0393
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0116 0.0093 0.0093
Brugia malayi Kringle domain containing protein 0.053 0.0964 0.0964
Loa Loa (eye worm) hypothetical protein 0.0275 0.0429 0.0429
Echinococcus multilocularis para nitrobenzyl esterase 0.0815 0.1565 0.1565
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0104 0.0067 0.1518
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Onchocerca volvulus 0.0108 0.0077 0.0059
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0275 0.0429 0.0429
Echinococcus granulosus transmembrane protease serine 3 0.0275 0.0429 0.0429
Brugia malayi Carboxylesterase family protein 0.0815 0.1565 0.1565
Trypanosoma cruzi hypothetical protein, conserved 0.053 0.0964 1
Loa Loa (eye worm) hypothetical protein 0.027 0.0417 0.0417
Echinococcus granulosus carboxylesterase 5A 0.4824 1 1
Onchocerca volvulus 0.0119 0.01 0.0098
Loa Loa (eye worm) hypothetical protein 0.0188 0.0245 0.0245
Loa Loa (eye worm) hypothetical protein 0.0116 0.0093 0.0093
Plasmodium vivax cysteine repeat modular protein 1, putative 0.053 0.0964 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0124 0.011 0.011
Onchocerca volvulus 0.0815 0.1565 0.2627
Loa Loa (eye worm) hypothetical protein 0.0092 0.0043 0.0043
Onchocerca volvulus 0.2845 0.5836 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0137 0.0138 0.0138
Echinococcus granulosus RNA directed DNA polymerase 0.0116 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0181 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0108 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.053 0.0964 0.0964
Onchocerca volvulus 0.0275 0.0429 0.0666
Onchocerca volvulus 0.0275 0.0429 0.0666
Mycobacterium tuberculosis Carboxylesterase LipT 0.0815 0.1565 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.027 0.0417 0.0417
Schistosoma mansoni serine/threonine protein kinase 0.0258 0.0393 0.0393
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.0429 0.0429
Echinococcus granulosus acetylcholinesterase 0.4824 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.2845 0.5836 0.5836
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0815 0.1565 0.1565
Schistosoma mansoni gliotactin 0.0815 0.1565 0.1565
Echinococcus granulosus BC026374 protein S09 family 0.0815 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.4824 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0275 0.0429 0.0429
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0186 0.0241 0.0241
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0277 0.0433 0.0433
Entamoeba histolytica protein kinase, putative 0.0075 0.0008 0.0578
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0186 0.0241 0.0241
Schistosoma mansoni atypical protein kinase C 0.0223 0.0319 0.0319
Entamoeba histolytica protein kinase, putative 0.0075 0.0008 0.0578
Mycobacterium ulcerans carboxylesterase, LipT 0.0815 0.1565 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.0429 0.0429
Echinococcus multilocularis transmembrane protease serine 3 0.0275 0.0429 0.0429
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Entamoeba histolytica PH domain containing protein kinase, putative 0.0141 0.0146 1
Brugia malayi SEA domain containing protein 0.0092 0.0043 0.0043
Echinococcus granulosus protein kinase c iota type 0.0217 0.0306 0.0306
Loa Loa (eye worm) hypothetical protein 0.2845 0.5836 0.5836
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0815 0.1565 0.1565
Brugia malayi Protein kinase domain containing protein 0.0075 0.0008 0.0008
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0815 0.1565 0.1565
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.4824 1 1
Loa Loa (eye worm) hypothetical protein 0.0341 0.0567 0.0567
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Trypanosoma brucei prolyl endopeptidase 0.026 0.0397 1
Loa Loa (eye worm) carboxylesterase 0.0815 0.1565 0.1565
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Brugia malayi C1-like domain containing protein 0.0186 0.0241 0.0241
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0815 0.1565 0.1565
Echinococcus multilocularis carboxylesterase 5A 0.4824 1 1
Schistosoma mansoni protein kinase C mu 0.0186 0.0241 0.0241
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0283 0.0445 0.0445
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0275 0.0429 0.0429
Onchocerca volvulus 0.0275 0.0429 0.0666
Echinococcus multilocularis protein kinase c iota type 0.0217 0.0306 0.0306
Loa Loa (eye worm) carboxylesterase 0.0815 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.0119 0.01 0.01
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Echinococcus multilocularis protein kinase c epsilon type 0.0277 0.0433 0.0433
Brugia malayi Carboxylesterase family protein 0.0815 0.1565 0.1565
Echinococcus granulosus prolyl endopeptidase 0.026 0.0397 0.0397
Brugia malayi Trypsin family protein 0.0275 0.0429 0.0429
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0815 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.0275 0.0429 0.0429
Onchocerca volvulus 0.0184 0.0237 0.0334
Schistosoma mansoni hypothetical protein 0.0275 0.0429 0.0429
Echinococcus multilocularis enteropeptidase 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0119 0.01 0.01
Plasmodium falciparum cysteine repeat modular protein 1 0.053 0.0964 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Echinococcus multilocularis RNA directed DNA polymerase 0.0116 0.0093 0.0093
Brugia malayi Trypsin family protein 0.0275 0.0429 0.0429
Echinococcus granulosus protein kinase c epsilon type 0.0277 0.0433 0.0433
Echinococcus granulosus Mastin 0.0275 0.0429 0.0429
Echinococcus granulosus Protein kinase C brain isozyme 0.0258 0.0393 0.0393
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.026 0.0397 0.0397
Trypanosoma brucei prolyl oligopeptidase, putative 0.0104 0.0067 0.1518
Trypanosoma cruzi prolyl endopeptidase 0.026 0.0397 0.3677
Loa Loa (eye worm) AGC/AKT protein kinase 0.0075 0.0008 0.0008
Echinococcus granulosus enteropeptidase 0.0275 0.0429 0.0429
Echinococcus granulosus protein kinase C gamma type 0.0193 0.0256 0.0256
Echinococcus multilocularis serine:threonine protein kinase N2 0.0206 0.0284 0.0284
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Loa Loa (eye worm) hypothetical protein 0.0275 0.0429 0.0429
Echinococcus multilocularis acetylcholinesterase 0.4824 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0815 0.1565 1
Mycobacterium ulcerans hypothetical protein 0.0275 0.0429 0.2415
Loa Loa (eye worm) acetylcholinesterase 1 0.4824 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.4824 1 1
Onchocerca volvulus 0.0815 0.1565 0.2627
Toxoplasma gondii kringle domain-containing protein 0.053 0.0964 1
Brugia malayi hypothetical protein 0.0815 0.1565 0.1565
Onchocerca volvulus 0.0275 0.0429 0.0666
Brugia malayi protein kinase C II. 0.0277 0.0433 0.0433
Onchocerca volvulus 0.0275 0.0429 0.0666
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0815 0.1565 1
Onchocerca volvulus 0.053 0.0964 0.159
Echinococcus multilocularis Mastin 0.0275 0.0429 0.0429
Leishmania major hypothetical protein, conserved 0.053 0.0964 1
Echinococcus granulosus neuroligin 0.0815 0.1565 0.1565
Echinococcus granulosus tissue type plasminogen activator 0.053 0.0964 0.0964
Loa Loa (eye worm) hypothetical protein 0.0335 0.0554 0.0554
Echinococcus granulosus acetylcholinesterase 0.4824 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0104 0.0067 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Echinococcus multilocularis glycoprotein Antigen 5 0.0275 0.0429 0.0429
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0275 0.0429 0.0429
Brugia malayi Protein kinase c protein 2 0.0189 0.0247 0.0247
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0008 0.0054
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.287 0.5887 0.5887
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.026 0.0397 0.0397
Echinococcus multilocularis serine threonine protein kinase 0.0193 0.0256 0.0256
Brugia malayi Carboxylesterase family protein 0.0815 0.1565 0.1565
Onchocerca volvulus 0.0815 0.1565 0.2627
Schistosoma mansoni cercarial elastase (S01 family) 0.0275 0.0429 0.0429
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0153 0.0172 0.0172
Schistosoma mansoni BC026374 protein (S09 family) 0.0815 0.1565 0.1565
Schistosoma mansoni acetylcholinesterase 0.0815 0.1565 0.1565
Brugia malayi protein kinase C3,putative 0.0147 0.016 0.016
Brugia malayi Trypsin family protein 0.2845 0.5836 0.5836
Schistosoma mansoni serine/threonine protein kinase 0.0277 0.0433 0.0433
Loa Loa (eye worm) hypothetical protein 0.0275 0.0429 0.0429
Loa Loa (eye worm) DOMON domain-containing protein 0.0092 0.0043 0.0043
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.026 0.0397 0.3677
Echinococcus granulosus para nitrobenzyl esterase 0.0815 0.1565 0.1565
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0258 0.0393 0.0393
Brugia malayi Protein kinase domain containing protein 0.053 0.0964 0.0964
Loa Loa (eye worm) hypothetical protein 0.026 0.0397 0.0397
Trypanosoma brucei oligopeptidase b 0.0104 0.0067 0.1518
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0275 0.0429 0.0429
Loa Loa (eye worm) hypothetical protein 0.2845 0.5836 0.5836
Brugia malayi Carboxylesterase family protein 0.0815 0.1565 0.1565
Loa Loa (eye worm) carboxylesterase 0.4824 1 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.0237 0.0237
Onchocerca volvulus 0.0815 0.1565 0.2627
Loa Loa (eye worm) trypsin family protein 0.0275 0.0429 0.0429
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0233 0.034 0.1819
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0815 0.1565 1
Loa Loa (eye worm) hypothetical protein 0.0815 0.1565 0.1565
Brugia malayi Carboxylesterase family protein 0.4824 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) Antimicrobial activity against Escherichia coli W3110 after 16 to 20 hrs by broth microdilution assay ChEMBL. 20211885

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.