Detailed information for compound 1513247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 6884.12 | Formula: C204H253N84O147P21
  • H donors: 72 H acceptors: 106 LogP: -63.61 Rotable bonds: 124
    Rule of 5 violations (Lipinski): 4
  • SMILES: OP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@@H]2[C@H](O)[C@H](O[C@H]2n2cnc3c2nc(N)[nH]c3=O)COP(=O)(O[C@@H]2[C@@H](COP(=O)(O[C@@H]3[C@H](O)[C@H](O[C@H]3n3cnc4c3nc(N)[nH]c4=O)COP(=O)(O[C@@H]3[C@@H](COP(=O)(O[C@@H]4[C@H](O)[C@H](O[C@H]4n4cnc5c4nc(N)[nH]c5=O)COP(=O)(O[C@@H]4[C@@H](COP(=O)(O[C@@H]5[C@@H](COP(=O)(O[C@@H]6[C@H](O)[C@H](O[C@H]6n6cnc7c6nc(N)[nH]c7=O)COP(=O)(O[C@@H]6[C@@H](COP(=O)(O)O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O)O)O[C@H]([C@@H]5O)n5ccc(nc5=O)N)O)O[C@H]([C@@H]4O)n4cnc5c4ncnc5N)O)O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O)O)O[C@H]([C@@H]2O)n2ccc(nc2=O)N)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1ncnc2N)O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N)O)n1cnc2c1nc(N)[nH]c2=O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1cnc2c1nc(N)[nH]c2=O
  • InChi: 1S/C204H253N84O147P21/c1-57-17-274(203(329)266-158(57)312)88-15-59(289)61(395-88)19-375-437(334,335)416-60-16-89(275-18-58(2)159(313)267-204(275)330)396-62(60)20-376-448(356,357)427-132-103(293)63(397-179(132)279-47-232-93-144(211)224-43-228-148(93)279)21-377-443(346,347)424-129-79(413-175(118(129)308)276-44-229-90-141(208)221-40-225-145(90)276)37-387-445(350,351)422-124-73(406-170(113(124)303)269-10-4-83(206)243-198(269)324)31-386-447(354,355)426-131-81(415-177(120(131)310)278-46-231-92-143(210)223-42-227-147(92)278)39-394-456(372,373)435-140-111(301)71(405-187(140)288-56-241-102-157(288)256-196(220)265-168(102)322)29-385-450(360,361)429-134-105(295)65(399-181(134)282-50-235-96-151(282)250-190(214)259-162(96)316)24-381-441(342,343)420-127-78(411-173(116(127)306)272-13-7-86(291)246-201(272)327)36-393-455(370,371)434-139-110(300)70(404-186(139)287-55-240-101-156(287)255-195(219)264-167(101)321)28-384-449(358,359)428-133-104(294)64(398-180(133)281-49-234-95-150(281)249-189(213)258-161(95)315)23-380-440(340,341)419-126-76(409-172(115(126)305)271-12-6-85(290)245-200(271)326)34-391-453(366,367)432-137-107(297)67(401-184(137)285-53-238-99-154(285)253-193(217)262-165(99)319)25-379-439(338,339)418-123-74(407-169(112(123)302)268-9-3-82(205)242-197(268)323)32-389-451(362,363)430-136-108(298)68(402-183(136)284-52-237-98-153(284)252-192(216)261-164(98)318)26-382-442(344,345)421-128-77(410-174(117(128)307)273-14-8-87(292)247-202(273)328)35-392-454(368,369)433-138-109(299)69(403-185(138)286-54-239-100-155(286)254-194(218)263-166(100)320)27-383-444(348,349)425-130-80(414-176(119(130)309)277-45-230-91-142(209)222-41-226-146(91)277)38-388-446(352,353)423-125-75(408-171(114(125)304)270-11-5-84(207)244-199(270)325)33-390-452(364,365)431-135-106(296)66(400-182(135)283-51-236-97-152(283)251-191(215)260-163(97)317)22-378-438(336,337)417-122-72(30-374-436(331,332)333)412-178(121(122)311)280-48-233-94-149(280)248-188(212)257-160(94)314/h3-14,17-18,40-56,59-81,88-89,103-140,169-187,289,293-311H,15-16,19-39H2,1-2H3,(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,346,347)(H,348,349)(H,350,351)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,360,361)(H,362,363)(H,364,365)(H,366,367)(H,368,369)(H,370,371)(H,372,373)(H2,205,242,323)(H2,206,243,324)(H2,207,244,325)(H2,208,221,225)(H2,209,222,226)(H2,210,223,227)(H2,211,224,228)(H,245,290,326)(H,246,291,327)(H,247,292,328)(H,266,312,329)(H,267,313,330)(H2,331,332,333)(H3,212,248,257,314)(H3,213,249,258,315)(H3,214,250,259,316)(H3,215,251,260,317)(H3,216,252,261,318)(H3,217,253,262,319)(H3,218,254,263,320)(H3,219,255,264,321)(H3,220,256,265,322)/t59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,88+,89+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+/m0/s1
  • InChiKey: OSDKHHIVKPFLFF-QOMJWDDWSA-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
Entamoeba histolytica cysteine protease, putative 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0059 0.2067 0.3182
Onchocerca volvulus 0.0088 0.6495 0.5582
Echinococcus granulosus cathepsin l cysteine peptidase 0.0088 0.6495 1
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Onchocerca volvulus 0.0088 0.6495 0.5582
Echinococcus granulosus cathepsin L cysteine proteinase 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0059 0.2067 0.2067
Loa Loa (eye worm) ctsf protein 0.0088 0.6495 0.5582
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0088 0.6495 0.6495
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0059 0.2067 0.3182
Toxoplasma gondii cathepsin CPL 0.0088 0.6495 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0088 0.6495 1
Onchocerca volvulus 0.0088 0.6495 0.5582
Entamoeba histolytica cysteine proteinase, putative 0.0059 0.2067 0.3182
Brugia malayi Cathepsin L-like precursor 0.0088 0.6495 0.6495
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Plasmodium vivax vivapain-2 0.0088 0.6495 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0088 0.6495 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0088 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Loa Loa (eye worm) fibroinase 0.0088 0.6495 0.5582
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Onchocerca volvulus 0.0088 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0088 0.6495 1
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Onchocerca volvulus Cathepsin F homolog 0.0088 0.6495 0.5582
Echinococcus granulosus cathepsin l1 0.0059 0.2067 0.3182
Onchocerca volvulus 0.0088 0.6495 0.5582
Brugia malayi Cathepsin L-like precursor 0.0059 0.2067 0.2067
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Onchocerca volvulus Cathepsin L homolog 0.0088 0.6495 0.5582
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0088 0.6495 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Trypanosoma cruzi cruzipain precursor, putative 0.0088 0.6495 1
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Schistosoma mansoni cathepsin F (C01 family) 0.0059 0.2067 0.2067
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Brugia malayi Cathepsin L-like precursor 0.0059 0.2067 0.2067
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Schistosoma mansoni cathepsin F (C01 family) 0.0088 0.6495 0.6495
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Brugia malayi Cathepsin L-like precursor 0.0088 0.6495 0.6495
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0088 0.6495 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 0.6495 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Trypanosoma cruzi cysteine peptidase, putative 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Onchocerca volvulus 0.0088 0.6495 0.5582
Onchocerca volvulus 0.0088 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Onchocerca volvulus Cathepsin L homolog 0.0088 0.6495 0.5582
Entamoeba histolytica cysteine proteinase, putative 0.0088 0.6495 1
Loa Loa (eye worm) cysteine protease 0.0088 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Brugia malayi Cathepsin L-like precursor 0.0088 0.6495 0.6495
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Plasmodium vivax vivapain-2 0.0088 0.6495 1
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Brugia malayi cathepsin L-like precursor 0.0059 0.2067 0.2067
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Brugia malayi Cathepsin L-like precursor 0.0088 0.6495 0.6495
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0088 0.6495 1
Leishmania major cathepsin L-like protease 0.0088 0.6495 0.5
Echinococcus granulosus cathepsin l1 0.0088 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0088 0.6495 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0088 0.6495 0.5582
Brugia malayi Cathepsin L-like precursor 0.0088 0.6495 0.6495
Echinococcus multilocularis cysteine protease 0.0088 0.6495 1
Brugia malayi Cathepsin L-like precursor 0.0088 0.6495 0.6495
Echinococcus multilocularis cysteine protease 0.0088 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0088 0.6495 1
Leishmania major cysteine peptidase A (CPA) 0.0088 0.6495 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0088 0.6495 1
Brugia malayi Papain family cysteine protease containing protein 0.0088 0.6495 0.6495
Onchocerca volvulus 0.0087 0.6314 0.5354
Entamoeba histolytica cysteine proteinase, putative 0.0088 0.6495 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0059 0.2067 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0088 0.6495 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of HNF4alpha mRNA expression in human HepG2 cells after 24 hrs by Western blotting ChEMBL. 21190853
Activity (binding) Inhibition of HNF4alpha mRNA expression in human HepG2 cells after 24 hrs by RT-PCR analysis ChEMBL. 21190853

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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