Detailed information for compound 935138

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3920.38 | Formula: C177H280N44O56
  • H donors: 51 H acceptors: 58 LogP: -11.34 Rotable bonds: 157
    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)NCCC(=O)N[C@H](C(=O)N)CCCCNC(=O)Cn1nnc(c1)COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C)CC(C)C)CC(C)C)CCC(=O)O)CCC(=O)N)CCC(=O)O)CC(=O)N)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](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)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)CC(=O)N)CC(=O)N)Cc1ccc(cc1)O)CO)CC(C)C)Cc1[nH]cnc1)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)CCC(=O)N)CC(=O)N)CCC(=O)N)CCC(=O)N)CCC(=O)O
  • InChi: 1S/C177H280N44O56/c1-22-89(13)142(216-163(267)112(68-86(7)8)206-167(271)121(80-223)214-158(262)115(71-94-76-188-83-191-94)212-170(274)143(90(14)23-2)217-164(268)113(69-87(9)10)207-168(272)122(81-224)215-171(275)144(91(15)225)218-165(269)114(70-93-30-32-96(227)33-31-93)208-162(266)119(75-133(186)236)211-159(263)116(72-130(183)233)192-92(16)226)169(273)203-109(43-53-140(247)248)153(257)199-108(42-52-139(245)246)156(260)213-120(79-222)166(270)202-104(38-48-129(182)232)154(258)210-118(74-132(185)235)160(264)200-103(37-47-128(181)231)150(254)195-101(35-45-126(179)229)148(252)197-105(39-49-136(239)240)151(255)194-100(29-24-26-63-178)147(251)209-117(73-131(184)234)161(265)201-106(40-50-137(241)242)152(256)196-102(36-46-127(180)230)149(253)198-107(41-51-138(243)244)155(259)205-111(67-85(5)6)157(261)204-110(66-84(3)4)146(250)190-65-57-134(237)193-99(145(187)249)28-25-27-64-189-135(238)78-221-77-95(219-220-221)82-277-172(276)177-60-54-97(88(11)12)141(177)98-34-44-124-174(19)58-56-125(228)173(17,18)123(174)55-59-176(124,21)175(98,20)61-62-177/h30-33,76-77,83-87,89-91,97-125,141-144,222-225,227-228H,11,22-29,34-75,78-82,178H2,1-10,12-21H3,(H2,179,229)(H2,180,230)(H2,181,231)(H2,182,232)(H2,183,233)(H2,184,234)(H2,185,235)(H2,186,236)(H2,187,249)(H,188,191)(H,189,238)(H,190,250)(H,192,226)(H,193,237)(H,194,255)(H,195,254)(H,196,256)(H,197,252)(H,198,253)(H,199,257)(H,200,264)(H,201,265)(H,202,270)(H,203,273)(H,204,261)(H,205,259)(H,206,271)(H,207,272)(H,208,266)(H,209,251)(H,210,258)(H,211,263)(H,212,274)(H,213,260)(H,214,262)(H,215,275)(H,216,267)(H,217,268)(H,218,269)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)/t89-,90-,91+,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125-,141+,142-,143-,144-,174-,175+,176+,177-/m0/s1
  • InChiKey: ZOUGZMCNBOSPLR-NSEFGRBJSA-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

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 GP41 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus GP41   124 aa 100 aa 22.0 %
Leishmania braziliensis hypothetical protein, conserved GP41   124 aa 107 aa 29.0 %
Leishmania mexicana hypothetical protein, conserved GP41   124 aa 105 aa 29.5 %
Trichomonas vaginalis hypothetical protein GP41   124 aa 110 aa 23.6 %
Neospora caninum Sec7 domain containing protein, related GP41   124 aa 124 aa 21.0 %
Cryptosporidium parvum hypothetical protein GP41   124 aa 108 aa 18.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0171 0.1298 0.2482
Loa Loa (eye worm) hypothetical protein 0.0079 0.0395 0.0756
Loa Loa (eye worm) isocitrate dehydrogenase 0.0061 0.0219 0.0419
Brugia malayi Kinesin motor domain containing protein 0.0137 0.0966 0.1847
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0061 0.0219 0.0219
Brugia malayi isocitrate dehydrogenase 0.0061 0.0219 0.0419
Brugia malayi MH2 domain containing protein 0.0572 0.5232 1
Schistosoma mansoni hypothetical protein 0.0079 0.0395 0.0457
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0061 0.0219 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.0395 0.0395
Brugia malayi Latrophilin receptor protein 2 0.0079 0.0395 0.0756
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0061 0.0219 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0572 0.5232 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0061 0.0219 0.0219
Toxoplasma gondii kinesin motor domain-containing protein 0.0137 0.0966 1
Echinococcus multilocularis GPCR, family 2 0.0079 0.0395 0.0395
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0061 0.0219 0.0219
Plasmodium vivax kinesin-5 0.0137 0.0966 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0061 0.0219 0.0219
Echinococcus multilocularis kinesin family 1 0.1058 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.0395 0.0395
Schistosoma mansoni hypothetical protein 0.092 0.8651 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.2076 0.3969
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.2076 0.3969
Loa Loa (eye worm) transcription factor SMAD2 0.0572 0.5232 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0137 0.0966 0.1847
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0061 0.0219 0.0219
Echinococcus granulosus GPCR family 2 0.0079 0.0395 0.0395
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.2076 0.3969
Giardia lamblia Kinesin-5 0.0137 0.0966 0.5
Schistosoma mansoni hypothetical protein 0.0156 0.1146 0.1325
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0061 0.0219 0.0219
Schistosoma mansoni hypothetical protein 0.0079 0.0395 0.0457
Trypanosoma brucei RNA helicase, putative 0.0156 0.1146 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.0395 0.0395
Schistosoma mansoni kinesin eg-5 0.0137 0.0966 0.1117
Loa Loa (eye worm) hypothetical protein 0.025 0.2076 0.3969
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.0395 0.0395
Brugia malayi Isocitrate dehydrogenase 0.0061 0.0219 0.0419
Schistosoma mansoni hypothetical protein 0.0079 0.0395 0.0457
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.0395 0.0756
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.1298 0.2482
Schistosoma mansoni hypothetical protein 0.0079 0.0395 0.0457
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0061 0.0219 0.0254
Plasmodium falciparum kinesin-5 0.0137 0.0966 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0061 0.0219 0.5
Entamoeba histolytica kinesin, putative 0.0137 0.0966 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0061 0.0219 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.1298 0.1501
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.0395 0.0756

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 25 nM Cytotoxicity against human MT2 cells after 4 days by XTT assay ChEMBL. 25156906
EC50 (binding) = 19.6 nM Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 to 8 hrs by luciferase assay ChEMBL. 25156906
IC50 (binding) = 8.31 uM Inhibition of HIV1 gp41 NHR assessed as inhibition of 6HB formation by FRET assay ChEMBL. 25156906

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.