Detailed information for compound 1193107

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 5406.24 | Formula: C215H279N113O60
  • H donors: 48 H acceptors: 76 LogP: -44.15 Rotable bonds: 186
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)NCC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1cnc2c1ncnc2N)CC(=O)NCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC(=O)NCCN(C(=O)Cn1cnc2c1c(=O)[nH]c(n2)N)CC(=O)NCCN(C(=O)Cn1cnc2c1ncnc2N)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1cnc2c1c(=O)[nH]c(n2)N)CC(=O)NCCN(C(=O)Cn1cnc2c1ncnc2N)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC(=O)NCCN(C(=O)Cn1cnc2c1c(=O)[nH]c(n2)N)CC(=O)NCCN(C(=O)Cn1cnc2c1c(=O)[nH]c(n2)N)C(=O)CNCCN(C(=O)Cn1cnc2c1ncnc2N)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)NCCN(C(=O)Cn1c(N)ccnc1=O)CC(=O)N[C@H](C(=O)O)CCCCN)N
  • InChi: 1S/C215H279N113O60/c1-120-68-309(213(386)288-192(120)368)89-153(349)292(49-30-237-140(336)77-300(162(358)98-319-115-274-175-183(230)266-111-270-191(175)319)57-38-245-143(339)81-301(163(359)100-321-125(219)10-20-254-205(321)378)48-29-236-133(329)66-262-195(371)123(218)8-4-6-18-216)72-135(331)238-33-52-295(156(352)92-312-116-275-184-176(312)196(372)284-201(231)280-184)75-138(334)240-36-55-298(160(356)96-317-113-272-173-181(228)264-109-268-189(173)317)79-142(338)249-42-61-304(166(362)103-324-128(222)13-23-257-208(324)381)84-146(342)244-35-53-296(157(353)93-313-117-276-185-177(313)197(373)285-202(232)281-185)76-139(335)241-37-56-299(161(357)97-318-114-273-174-182(229)265-110-269-190(174)318)78-141(337)248-41-60-303(165(361)102-323-127(221)12-22-256-207(323)380)83-145(341)242-31-50-293(154(350)90-310-69-121(2)193(369)289-214(310)387)73-136(332)239-34-54-297(158(354)94-314-118-277-186-178(314)198(374)286-203(233)282-186)80-150(346)253-46-65-320(171(367)99-315-119-278-187-179(315)199(375)287-204(234)283-187)152(348)67-235-28-47-291(159(355)95-316-112-271-172-180(227)263-108-267-188(172)316)71-134(330)246-39-58-302(164(360)101-322-126(220)11-21-255-206(322)379)82-144(340)243-32-51-294(155(351)91-311-70-122(3)194(370)290-215(311)388)74-137(333)247-40-59-305(167(363)104-325-129(223)14-24-258-209(325)382)85-147(343)250-43-62-306(168(364)105-326-130(224)15-25-259-210(326)383)86-148(344)251-44-63-307(169(365)106-327-131(225)16-26-260-211(327)384)87-149(345)252-45-64-308(170(366)107-328-132(226)17-27-261-212(328)385)88-151(347)279-124(200(376)377)9-5-7-19-217/h10-17,20-27,68-70,108-119,123-124,235H,4-9,18-19,28-67,71-107,216-226H2,1-3H3,(H,236,329)(H,237,336)(H,238,331)(H,239,332)(H,240,334)(H,241,335)(H,242,341)(H,243,340)(H,244,342)(H,245,339)(H,246,330)(H,247,333)(H,248,337)(H,249,338)(H,250,343)(H,251,344)(H,252,345)(H,253,346)(H,262,371)(H,279,347)(H,376,377)(H2,227,263,267)(H2,228,264,268)(H2,229,265,269)(H2,230,266,270)(H,288,368,386)(H,289,369,387)(H,290,370,388)(H3,231,280,284,372)(H3,232,281,285,373)(H3,233,282,286,374)(H3,234,283,287,375)/t123-,124-/m0/s1
  • InChiKey: GPOFTJCDLJSONZ-HEQRGDTQSA-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
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0457 0.0587
Echinococcus granulosus geminin 0.036 0.4387 0.5639
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0282 0.0362
Echinococcus granulosus GPCR family 2 0.0034 0.0175 0.0225
Loa Loa (eye worm) hypothetical protein 0.0041 0.0278 0.1678
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0457 0.2761
Brugia malayi beta-lactamase 0.0042 0.0282 0.1704
Echinococcus multilocularis thymidine phosphorylase 0.0623 0.778 0.778
Echinococcus multilocularis protein dispatched 1 0.0047 0.0353 0.0353
Loa Loa (eye worm) hypothetical protein 0.0042 0.0282 0.1704
Echinococcus granulosus expressed conserved protein 0.0091 0.0913 0.1173
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0428 0.0428
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0457 0.0587
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1109 0.6705
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0278 0.0357
Loa Loa (eye worm) hypothetical protein 0.0063 0.0556 0.3358
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.0988 0.1271
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0282 1
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0282 1
Mycobacterium ulcerans lipase LipD 0.0042 0.0282 0.0362
Schistosoma mansoni patched 1 0.0041 0.0278 0.0633
Mycobacterium tuberculosis Conserved protein 0.0042 0.0282 0.0362
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.1109 0.6705
Entamoeba histolytica hypothetical protein 0.0035 0.0198 0.2005
Schistosoma mansoni hypothetical protein 0.004 0.0258 0.0589
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0428 0.0428
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0457 0.1041
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0222 0.2607 0.2607
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0282 1
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.1523 0.1957
Mycobacterium tuberculosis Conserved protein 0.0042 0.0282 0.0362
Schistosoma mansoni hypothetical protein 0.0341 0.4134 0.9423
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.1008 0.2297
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.0556 0.3358
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0282 0.0362
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.0556 0.0714
Schistosoma mansoni hypothetical protein 0.0072 0.0677 0.1543
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0282 0.1704
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0176 0.2012 0.2586
Brugia malayi mbt repeat family protein 0.0055 0.0457 0.2761
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0282 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.0988 1
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.149 0.9008
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0175 0.0175
Schistosoma mansoni hypothetical protein 0.036 0.4387 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.0988 0.5974
Loa Loa (eye worm) hypothetical protein 0.0034 0.0175 0.106
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Trichomonas vaginalis esterase, putative 0.0042 0.0282 1
Schistosoma mansoni hypothetical protein 0.0034 0.0175 0.04
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0282 0.0362
Mycobacterium ulcerans thymidine phosphorylase 0.0623 0.778 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0398 0.2404
Mycobacterium ulcerans hypothetical protein 0.0042 0.0282 0.0362
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0282 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0282 0.1704
Loa Loa (eye worm) hypothetical protein 0.0042 0.0282 0.1704
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0198 0.0255
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.0556 0.1267
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0677 0.4092
Echinococcus multilocularis geminin 0.036 0.4387 0.4387
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0428 0.2584
Echinococcus granulosus thymidine phosphorylase 0.0623 0.778 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0623 0.778 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0175 0.106
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0457 0.0457
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0282 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0175 0.106
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0428 0.0975
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0282 0.0362
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0282 0.0362
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0198 0.0198
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0176 0.2012 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0282 0.0362
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.0556 0.0556
Loa Loa (eye worm) beta-lactamase 0.0042 0.0282 0.1704
Brugia malayi hypothetical protein 0.0148 0.1654 1
Echinococcus multilocularis expressed conserved protein 0.0091 0.0913 0.0913
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0428 0.0975
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0198 0.0452
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0175 0.0175
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.1523 0.1523
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0457 0.1041
Schistosoma mansoni hypothetical protein 0.0035 0.0198 0.0452
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0457 0.0457
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0175 0.106
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0282 0.0362
Loa Loa (eye worm) hypothetical protein 0.0097 0.0988 0.5974
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0282 0.0642
Schistosoma mansoni hypothetical protein 0.004 0.0258 0.0589
Brugia malayi MH2 domain containing protein 0.0136 0.149 0.9008
Leishmania major hypothetical protein, conserved 0.0042 0.0282 1
Mycobacterium ulcerans beta-lactamase 0.0042 0.0282 0.0362
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0282 0.1704
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0282 1
Brugia malayi beta-lactamase family protein 0.0042 0.0282 0.1704
Onchocerca volvulus 0.0148 0.1654 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0282 0.0282
Schistosoma mansoni hypothetical protein 0.0034 0.0175 0.04
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0282 1
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0282 0.0362
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0278 0.0357
Brugia malayi CHE-14 protein 0.0041 0.0278 0.1678
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0282 0.0362
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0222 0.2607 0.3351
Schistosoma mansoni hypothetical protein 0.0034 0.0175 0.04
Schistosoma mansoni hypothetical protein 0.0034 0.0175 0.04
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.0988 0.0988
Toxoplasma gondii ABC1 family protein 0.0042 0.0282 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0457 0.1275
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0282 0.0642
Loa Loa (eye worm) hypothetical protein 0.0042 0.0282 0.1704
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0175 0.0225
Onchocerca volvulus 0.0055 0.0457 0.1275
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0278 0.1678
Mycobacterium tuberculosis Conserved protein 0.0042 0.0282 0.0362
Schistosoma mansoni hypothetical protein 0.004 0.0258 0.0589
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0278 0.9848
Schistosoma mansoni hypothetical protein 0.004 0.0258 0.0589
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.0556 0.0714
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.149 0.9008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0428 0.055
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.0556 0.0556
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0282 0.0362
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.3185 0.4094
Loa Loa (eye worm) hypothetical protein 0.0042 0.0282 0.1704
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0175 0.0225
Brugia malayi beta-lactamase family protein 0.0042 0.0282 0.1704
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0282 1
Schistosoma mansoni hypothetical protein 0.036 0.4387 1
Brugia malayi hypothetical protein 0.0035 0.0198 0.1198
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0176 0.2012 0.2586
Brugia malayi mbt repeat family protein 0.0055 0.0457 0.2761
Echinococcus multilocularis GPCR, family 2 0.0034 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0106 0.1109 0.6705
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0457 0.1041
Loa Loa (eye worm) hypothetical protein 0.0072 0.0677 0.4092
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0428 0.055
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0278 0.0278
Loa Loa (eye worm) hypothetical protein 0.0148 0.1654 1
Entamoeba histolytica hypothetical protein 0.0035 0.0198 0.2005
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0428 0.0975
Echinococcus multilocularis protein patched 0.0041 0.0278 0.0278
Loa Loa (eye worm) hypothetical protein 0.0055 0.0457 0.2761
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0428 0.2584
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1109 0.6705
Loa Loa (eye worm) hypothetical protein 0.0042 0.0282 0.1704
Entamoeba histolytica hypothetical protein 0.0035 0.0198 0.2005
Loa Loa (eye worm) MBCTL1 0.0063 0.0556 0.3358
Entamoeba histolytica hypothetical protein 0.0035 0.0198 0.2005

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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