Detailed information for compound 1564403

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 6902.58 | Formula: C210H278N69O121P19S19
  • H donors: 35 H acceptors: 67 LogP: -31.72 Rotable bonds: 136
    Rule of 5 violations (Lipinski): 4
  • SMILES: COCCO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H](C[C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H](C[C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H](C[C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H](C[C@@H]2OP(=O)(OC[C@H]2O[C@H](C[C@@H]2OP(=O)(OC[C@H]2O[C@H](C[C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)OCCOC)n2cnc3c2ncnc3N)S)OCCOC)n2cnc3c2nc(N)[nH]c3=O)S)n2cc(C)c(=O)[nH]c2=O)S)n2cc(C)c(=O)[nH]c2=O)S)n2cc(C)c(=O)[nH]c2=O)S)O)n2cnc3c2ncnc3N)S)O)n2cnc3c2nc(N)[nH]c3=O)S)O)n2cnc3c2nc(N)[nH]c3=O)S)n2cc(C)c(=O)[nH]c2=O)S)O)n2ccc(nc2=O)N)S)n2cc(C)c(=O)[nH]c2=O)S)O)n2ccc(nc2=O)N)S)O)n2ccc(nc2=O)N)S)O)n2cnc3c2nc(N)[nH]c3=O)S)O)n2cnc3c2ncnc3N)S)n2cc(C)c(=O)[nH]c2=O)S)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O[C@@H]1[C@@H](COP(=O)(O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OCCOC)n2ccc(nc2=O)N)S)n2cc(C)c(=O)[nH]c2=O)S)O[C@H]([C@@H]1OCCOC)n1cnc2c1nc(N)[nH]c2=O)S
  • InChi: 1S/C210H278N69O121P19S19/c1-78-40-265(204(307)253-169(78)290)117-33-85(382-401(314,420)344-49-94-86(34-118(363-94)266-41-79(2)170(291)254-205(266)308)387-406(319,425)354-64-110-151(156(341-31-26-336-11)192(380-110)278-76-236-130-167(278)246-197(222)251-179(130)300)399-418(331,437)350-55-100-132(281)153(338-28-23-333-8)189(370-100)274-72-232-126-160(218)226-69-229-163(126)274)93(362-117)48-343-402(315,421)383-87-35-119(267-42-80(3)171(292)255-206(267)309)364-95(87)50-347-410(323,429)392-145-106(375-185(137(145)286)273-71-231-125-159(217)225-68-228-162(125)273)61-358-414(327,433)396-148-108(378-188(140(148)289)277-75-235-129-166(277)245-196(221)250-178(129)299)63-360-415(328,434)394-146-105(376-186(138(146)287)275-73-233-127-164(275)243-194(219)248-176(127)297)58-353-405(318,424)385-89-37-121(269-44-82(5)173(294)257-208(269)311)366-97(89)51-345-408(321,427)389-141-101(371-181(133(141)282)260-18-13-112(211)238-199(260)302)56-351-403(316,422)384-88-36-120(268-43-81(4)172(293)256-207(268)310)365-96(88)52-346-409(322,428)390-142-102(372-182(134(142)283)261-19-14-113(212)239-200(261)303)59-356-411(324,430)391-143-103(373-183(135(143)284)262-20-15-114(213)240-201(262)304)60-357-412(325,431)395-147-107(377-187(139(147)288)276-74-234-128-165(276)244-195(220)249-177(128)298)62-359-413(326,432)393-144-104(374-184(136(144)285)272-70-230-124-158(216)224-67-227-161(124)272)57-352-404(317,423)386-90-38-122(270-45-83(6)174(295)258-209(270)312)368-99(90)54-349-417(330,436)398-150-109(379-191(155(150)340-30-25-335-10)264-22-17-116(215)242-203(264)306)66-361-419(332,438)400-152-111(381-193(157(152)342-32-27-337-12)279-77-237-131-168(279)247-198(223)252-180(131)301)65-355-407(320,426)388-91-39-123(271-46-84(7)175(296)259-210(271)313)367-98(91)53-348-416(329,435)397-149-92(47-280)369-190(154(149)339-29-24-334-9)263-21-16-115(214)241-202(263)305/h13-22,40-46,67-77,85-111,117-123,132-157,181-193,280-289H,23-39,47-66H2,1-12H3,(H,314,420)(H,315,421)(H,316,422)(H,317,423)(H,318,424)(H,319,425)(H,320,426)(H,321,427)(H,322,428)(H,323,429)(H,324,430)(H,325,431)(H,326,432)(H,327,433)(H,328,434)(H,329,435)(H,330,436)(H,331,437)(H,332,438)(H2,211,238,302)(H2,212,239,303)(H2,213,240,304)(H2,214,241,305)(H2,215,242,306)(H2,216,224,227)(H2,217,225,228)(H2,218,226,229)(H,253,290,307)(H,254,291,308)(H,255,292,309)(H,256,293,310)(H,257,294,311)(H,258,295,312)(H,259,296,313)(H3,219,243,248,297)(H3,220,244,249,298)(H3,221,245,250,299)(H3,222,246,251,300)(H3,223,247,252,301)/t85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,117+,118+,119+,120+,121+,122+,123+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,401?,402?,403?,404?,405?,406?,407?,408?,409?,410?,411?,412?,413?,414?,415?,416?,417?,418?,419?/m0/s1
  • InChiKey: UTYTWBVXPAITHG-VDHKQFTGSA-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
Schistosoma mansoni histamine h1 receptor 0.0008 0.039 0.2303
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0081 1 1
Schistosoma mansoni amine GPCR 0.0008 0.039 0.2303
Trypanosoma brucei hypothetical protein 0.0081 1 1
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0946 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0081 1 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0081 1 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0081 1 1
Onchocerca volvulus 0.0008 0.039 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0081 1 1
Schistosoma mansoni myosin xvIII 0.0008 0.039 0.2303
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0009 0.0591 0.1051
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0008 0.039 0.2303
Schistosoma mansoni neuropeptide F-like receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni neuropeptide receptor 0.0008 0.039 0.2303
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0081 1 1
Schistosoma mansoni biogenic amine receptor 0.0008 0.039 0.2303
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.1952 1
Schistosoma mansoni DNA helicase recq1 0.0009 0.0591 0.3494
Schistosoma mansoni neuropeptide receptor 0.0008 0.039 0.2303
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0081 1 1
Schistosoma mansoni hypothetical protein 0.0008 0.039 0.2303
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0009 0.0591 0.1051
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Giardia lamblia Sgs1 DNA helicase, putative 0.0009 0.0591 0.5
Onchocerca volvulus 0.0008 0.039 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0015 0.1337 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0081 1 1
Schistosoma mansoni neuropeptide receptor 0.0008 0.039 0.2303
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0008 0.039 0.2303
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.2307 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0009 0.0591 0.1051
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Schistosoma mansoni hypothetical protein 0.0008 0.039 0.2303
Loa Loa (eye worm) RecQ helicase 0.0022 0.2307 1
Schistosoma mansoni hypothetical protein 0.0008 0.039 0.2303
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0008 0.039 0.2303
Schistosoma mansoni biogenic amine receptor 0.0008 0.039 0.2303
Loa Loa (eye worm) hypothetical protein 0.0009 0.0591 0.1051
Schistosoma mansoni opsin-like receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.0008 0.039 0.2303
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0.039 0.2303
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Loa Loa (eye worm) hypothetical protein 0.0018 0.1715 0.6916
Trypanosoma brucei calpain, putative 0.0081 1 1
Schistosoma mansoni amine GPCR 0.0008 0.039 0.2303
Trypanosoma brucei calpain-like protein, putative 0.0081 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0008 0.039 0.2303
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0081 1 1
Schistosoma mansoni opsin-like receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni amine GPCR 0.0008 0.039 0.2303
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0591 0.4422
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0008 0.039 0.5
Onchocerca volvulus 0.0008 0.039 0.5
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0081 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0008 0.039 0.2303
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0591 0.1051
Schistosoma mansoni biogenic amine (5HT) receptor 0.0008 0.039 0.2303
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0081 1 1
Onchocerca volvulus 0.0008 0.039 0.5
Echinococcus multilocularis bloom syndrome protein 0.0022 0.2307 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0591 0.4422
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0015 0.1361 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.2307 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0008 0.039 0.2303
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0591 0.1051
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni amine GPCR 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0008 0.039 0.5
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.2307 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0081 1 1
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni amine GPCR 0.0008 0.039 0.2303
Echinococcus granulosus bloom syndrome protein 0.0022 0.2307 1
Schistosoma mansoni neuropeptide receptor 0.0008 0.039 0.2303
Schistosoma mansoni biogenic amine receptor 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Onchocerca volvulus 0.0008 0.039 0.5
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0008 0.039 0.2303
Schistosoma mansoni biogenic amine (5HT) receptor 0.0008 0.039 0.2303
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0008 0.039 0.2303
Schistosoma mansoni neuropeptide F-like receptor 0.0008 0.039 0.2303
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0009 0.0591 0.1051
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Schistosoma mansoni opsin-like receptor 0.0008 0.039 0.2303
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0081 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0008 0.039 0.2303
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Onchocerca volvulus 0.0008 0.039 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0591 0.1051
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.039 0.2303
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0008 0.039 0.2303
Schistosoma mansoni DNA helicase recq5 0.0009 0.0591 0.3494
Schistosoma mansoni hypothetical protein 0.0008 0.039 0.2303
Schistosoma mansoni adenoreceptor 0.0008 0.039 0.2303
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0081 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0.039 0.2303
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.1692 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in serum bilirubin levels at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (functional) Inhibition of PTEN expression in Balb/C mouse white adipose tissue assessed as upregulation of isoform lacking exon at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose by Western blot analysis ChEMBL. 20420385
Activity (functional) Inhibition of PTEN expression in Balb/C mouse white adipose tissue assessed as reduction of full length transcript at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose by Western blot analysis ChEMBL. 20420385
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in serum ALT levels at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in body weight at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in serum triglyceride levels at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in serum glucose levels at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in blood urea nitrogen levels at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (ADMET) Toxicity in Balb/C mouse assessed as change in serum AST levels at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose ChEMBL. 20420385
Activity (functional) Inhibition of PTEN expression in Balb/C mouse liver at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose by Western blot analysis ChEMBL. 20420385
IC50 (functional) = 3.2 uM Inhibition of PTEN expression in mouse BCL1 cells after 62 hrs by Western blotting ChEMBL. 20420385
Inhibition (functional) Inhibition of PTEN expression in Balb/C mouse kidney at 25 mg/kg, ip administered thrice a week for 2 weeks measured 48 hrs after last dose by Western blot analysis ChEMBL. 20420385

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 20420385

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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