Detailed information for compound 408465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 6540.37 | Formula: C284H447N85O85S4
  • H donors: 96 H acceptors: 86 LogP: -20.7 Rotable bonds: 264
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([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[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)O)CO)Cc1ccc(cc1)O)CS)CO)Cc1ccc(cc1)O)CC(C)C)CO)Cc1ccc(cc1)O)CC(C)C)C)CC(C)C)C)CO)Cc1ccc(cc1)O)CS)CCC(=O)O)[C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(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]([C@H](O)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](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)Cc1nc[nH]c1)CCCN=C(N)N)CCCN=C(N)N)C)CC(C)C)C)C)CCCN=C(N)N)C)CO)CC(=O)N)CS)Cc1ccc(cc1)O)CO)Cc1ccc(cc1)O)CCCN=C(N)N)C)CO)CC(=O)N)C)CC(C)C)CS)Cc1ccc(cc1)O)CO)C)CCCN=C(N)N)CC(C)C)CCC(=O)O)CCCN=C(N)N)C)CCCN=C(N)N)CC(C)C)C
  • InChi: 1S/C284H447N85O85S4/c1-34-138(19)218(271(447)333-174(82-84-214(394)395)237(413)359-202(125-455)263(439)343-186(104-155-58-72-163(383)73-59-155)248(424)354-195(118-371)257(433)322-146(27)228(404)336-180(98-133(9)10)240(416)320-145(26)227(403)338-181(99-134(11)12)242(418)341-184(102-153-54-68-161(381)69-55-153)246(422)355-198(121-374)260(436)340-183(101-136(15)16)243(419)342-185(103-154-56-70-162(382)71-57-154)247(423)356-199(122-375)261(437)362-205(128-458)266(442)346-189(107-158-64-78-166(386)79-65-158)251(427)358-201(124-377)277(453)454)365-272(448)219(139(20)35-2)364-254(430)178(96-131(5)6)326-212(392)114-310-210(390)113-311-232(408)168(45-36-86-303-278(288)289)328-225(401)143(24)317-236(412)172(49-40-90-307-282(296)297)332-268(444)207-53-44-94-369(207)276(452)176(83-85-215(396)397)334-241(417)177(95-130(3)4)325-213(393)116-313-234(410)170(47-38-88-305-280(292)293)329-226(402)144(25)321-256(432)194(117-370)353-249(425)187(105-156-60-74-164(384)75-61-156)344-264(440)203(126-456)360-244(420)182(100-135(13)14)339-230(406)149(30)324-270(446)217(137(17)18)363-255(431)193(111-209(286)389)348-259(435)197(120-373)352-231(407)147(28)318-235(411)171(48-39-89-306-281(294)295)330-245(421)190(108-159-66-80-167(387)81-67-159)350-274(450)221(152(33)380)367-262(438)200(123-376)357-250(426)188(106-157-62-76-165(385)77-63-157)345-265(441)204(127-457)361-253(429)192(110-208(285)388)347-258(434)196(119-372)351-223(399)140(21)315-211(391)115-312-233(409)169(46-37-87-304-279(290)291)327-224(400)142(23)316-222(398)141(22)319-239(415)179(97-132(7)8)337-229(405)148(29)323-267(443)206-52-43-93-368(206)275(451)175(51-42-92-309-284(300)301)335-273(449)220(151(32)379)366-238(414)173(50-41-91-308-283(298)299)331-252(428)191(109-160-112-302-129-314-160)349-269(445)216(287)150(31)378/h54-81,112,129-152,168-207,216-221,370-387,455-458H,34-53,82-111,113-128,287H2,1-33H3,(H2,285,388)(H2,286,389)(H,302,314)(H,310,390)(H,311,408)(H,312,409)(H,313,410)(H,315,391)(H,316,398)(H,317,412)(H,318,411)(H,319,415)(H,320,416)(H,321,432)(H,322,433)(H,323,443)(H,324,446)(H,325,393)(H,326,392)(H,327,400)(H,328,401)(H,329,402)(H,330,421)(H,331,428)(H,332,444)(H,333,447)(H,334,417)(H,335,449)(H,336,404)(H,337,405)(H,338,403)(H,339,406)(H,340,436)(H,341,418)(H,342,419)(H,343,439)(H,344,440)(H,345,441)(H,346,442)(H,347,434)(H,348,435)(H,349,445)(H,350,450)(H,351,399)(H,352,407)(H,353,425)(H,354,424)(H,355,422)(H,356,423)(H,357,426)(H,358,427)(H,359,413)(H,360,420)(H,361,429)(H,362,437)(H,363,431)(H,364,430)(H,365,448)(H,366,414)(H,367,438)(H,394,395)(H,396,397)(H,453,454)(H4,288,289,303)(H4,290,291,304)(H4,292,293,305)(H4,294,295,306)(H4,296,297,307)(H4,298,299,308)(H4,300,301,309)/t138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150+,151+,152+,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,216-,217-,218-,219-,220-,221-/m0/s1
  • InChiKey: MDIKNCYRLRVHGL-HAKVXQFOSA-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
Chlamydia trachomatis endonuclease III 0.0007 0 0.5
Loa Loa (eye worm) helix-hairpin-helix domain-containing protein family protein 0.0052 1 1
Echinococcus multilocularis dna repair endonuclease xpf 0.0037 0.6659 0.6659
Loa Loa (eye worm) ERCC4 domain-containing protein 0.0037 0.6659 0.6659
Schistosoma mansoni hypothetical protein 0.0027 0.4403 0.4403
Schistosoma mansoni excision repair cross-complementing 1 ercc1 0.0052 1 1
Trypanosoma cruzi DNA repair protein, putative 0.0023 0.3446 0.7828
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0027 0.4403 1
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0027 0.4403 0.4403
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0027 0.4403 1
Onchocerca volvulus Endonuclease III homolog 0.0007 0 0.5
Entamoeba histolytica DNA repair endonuclease, putative 0.0037 0.6659 0.6659
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0027 0.4403 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0027 0.4403 0.4403
Schistosoma mansoni DNA repair endonuclease xp-f / mei-9 / rad1 0.0037 0.6659 0.6659
Giardia lamblia Rrm3p helicase 0.0027 0.4403 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.4024 0.914
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.4024 0.4024
Brugia malayi Helix-hairpin-helix motif family protein 0.003 0.5004 0.7514
Chlamydia trachomatis A/G-specific adenine glycosylase 0.0007 0 0.5
Trypanosoma brucei DNA repair protein, putative 0.0023 0.3446 0.7828
Mycobacterium tuberculosis Probable adenine glycosylase MutY 0.0007 0 0.5
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.4024 0.4024
Mycobacterium ulcerans adenine glycosylase MutY 0.0007 0 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0027 0.4403 1
Echinococcus multilocularis DNA excision repair protein ERCC 1 0.0052 1 1
Echinococcus multilocularis flap endonuclease 1 0.0025 0.4024 0.4024
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.4024 0.4024
Brugia malayi ERCC4 domain containing protein 0.0037 0.6659 1
Brugia malayi Flap endonuclease-1 0.0025 0.4024 0.6044
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.4024 0.914
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.4024 0.914
Plasmodium falciparum ERCC1 nucleotide excision repair protein, putative 0.0052 1 1
Schistosoma mansoni flap endonuclease-1 0.0023 0.3489 0.3489
Trypanosoma cruzi DNA repair protein, putative 0.0023 0.3446 0.7828
Wolbachia endosymbiont of Brugia malayi EndoIII-related endonuclease 0.0007 0 0.5
Trichomonas vaginalis nuclease Rad1 0.0037 0.6659 0.4409
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.4403 0.0634
Plasmodium vivax DNA repair endonuclease, putative 0.0037 0.6659 0.6659
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0027 0.4403 1
Plasmodium vivax ERCC1 nucleotide excision repair protein, putative 0.0052 1 1
Treponema pallidum A/G-specific adenine glycosylase 0.0007 0 0.5
Toxoplasma gondii DNA repair protein rad10 subfamily protein 0.0052 1 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0027 0.4403 1
Entamoeba histolytica hypothetical protein, conserved 0.0027 0.4403 0.4403
Trichomonas vaginalis excision repair cross-complementing 1 ercc1, putative 0.0052 1 1
Toxoplasma gondii ERCC4 domain-containing protein 0.0037 0.6659 0.6659
Echinococcus granulosus flap endonuclease 1 0.0025 0.4024 0.4024
Plasmodium falciparum flap endonuclease 1 0.0025 0.4024 0.4024
Entamoeba histolytica DNA excision repair protein, putative 0.0052 1 1
Mycobacterium ulcerans endonuclease III Nth 0.0007 0 0.5
Echinococcus granulosus dna repair endonuclease xpf 0.0037 0.6659 0.6659
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0027 0.4403 1
Entamoeba histolytica Flap nuclease, putative 0.0025 0.4024 0.4024
Plasmodium falciparum DNA repair endonuclease, putative 0.0033 0.5661 0.5661
Entamoeba histolytica DNA repair and recombination protein, putative 0.0027 0.4403 0.4403

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.03 uM Antibacterial activity against Clavibacter michiganensis ChEMBL. 16420028
EC50 (functional) = 0.08 uM Antifungal activity against Botrytis cinerea ChEMBL. 16420028
EC50 (functional) = 0.16 uM Antifungal activity against Plectosphaerella cucumerina ChEMBL. 16420028
EC50 (functional) = 1.03 uM Antibacterial activity against Xanthomonas campestris ChEMBL. 16420028
EC50 (functional) = 2.07 uM Antibacterial activity against Rhizobium meliloti ChEMBL. 16420028

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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