Detailed information for compound 1764039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2935.56 | Formula: C126H200N38O31S6
  • H donors: 36 H acceptors: 32 LogP: -3.08 Rotable bonds: 69
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCNC(=N)N)CC(C)C)CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CCSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(C)C)CC(C)C)CC(C)C)CCCNC(=N)N)C(=O)N[C@H](C(=O)N1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)Cc2ccccc2)[C@H](O)C)CCC1)C)C(=O)N[C@H](C(=O)N)C(C)C
  • InChi: 1S/C126H200N38O31S6/c1-62(2)43-78-103(174)138-53-97(170)143-74(32-24-39-136-125(131)132)105(176)158-88-56-197-196-42-37-96(169)144-86(51-95(129)168)115(186)152-82(47-66(9)10)111(182)154-85(50-73-52-135-61-140-73)114(185)153-83(48-71-27-18-16-19-28-71)112(183)161-91-59-200-198-57-89(160-113(184)84(49-72-29-20-17-21-30-72)155-123(194)100(70(15)166)163-122(193)93-34-26-41-164(93)124(195)69(14)142-118(88)189)117(188)141-68(13)102(173)157-92(121(192)162-99(67(11)12)101(130)172)60-201-199-58-90(159-107(178)76(33-25-40-137-126(133)134)146-110(181)81(46-65(7)8)151-108(179)77(148-120(91)191)35-36-94(128)167)119(190)147-75(31-22-23-38-127)106(177)156-87(55-165)116(187)150-79(44-63(3)4)104(175)139-54-98(171)145-80(45-64(5)6)109(180)149-78/h16-21,27-30,52,61-70,74-93,99-100,165-166H,22-26,31-51,53-60,127H2,1-15H3,(H2,128,167)(H2,129,168)(H2,130,172)(H,135,140)(H,138,174)(H,139,175)(H,141,188)(H,142,189)(H,143,170)(H,144,169)(H,145,171)(H,146,181)(H,147,190)(H,148,191)(H,149,180)(H,150,187)(H,151,179)(H,152,186)(H,153,185)(H,154,182)(H,155,194)(H,156,177)(H,157,173)(H,158,176)(H,159,178)(H,160,184)(H,161,183)(H,162,192)(H,163,193)(H4,131,132,136)(H4,133,134,137)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,99-,100-/m0/s1
  • InChiKey: DOVDMAVHDRYAFR-PSKJYYFNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1) Envelope glycoprotein gp160 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible oxidoreductase 0.0401 0.1133 0.5
Mycobacterium ulcerans dehydrogenase 0.0401 0.1133 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0401 0.1133 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0401 0.1133 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0401 0.1133 1
Plasmodium vivax hypothetical protein, conserved 0.0401 0.1133 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0401 0.1133 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0401 0.1133 0.5
Brugia malayi SWIRM domain containing protein 0.0401 0.1133 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0401 0.1133 0.5
Echinococcus multilocularis 0.0401 0.1133 0.1133
Brugia malayi amine oxidase, flavin-containing family protein 0.0401 0.1133 1
Loa Loa (eye worm) hypothetical protein 0.0401 0.1133 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0401 0.1133 0.5
Brugia malayi hypothetical protein 0.0401 0.1133 1
Mycobacterium ulcerans oxidoreductase 0.0401 0.1133 0.5
Loa Loa (eye worm) hypothetical protein 0.0401 0.1133 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0502 1 1
Loa Loa (eye worm) hypothetical protein 0.0401 0.1133 1
Loa Loa (eye worm) hypothetical protein 0.0401 0.1133 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0401 0.1133 0.1133
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0401 0.1133 0.5
Leishmania major UDP-galactopyranose mutase 0.0401 0.1133 1
Mycobacterium ulcerans monoamine oxidase 0.0401 0.1133 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0401 0.1133 0.1133
Chlamydia trachomatis protoporphyrinogen oxidase 0.0401 0.1133 0.5
Loa Loa (eye worm) hypothetical protein 0.0401 0.1133 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0401 0.1133 0.1133
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0401 0.1133 0.5
Schistosoma mansoni amine oxidase 0.0401 0.1133 0.1133
Loa Loa (eye worm) hypothetical protein 0.0401 0.1133 1
Schistosoma mansoni amine oxidase 0.0401 0.1133 0.1133
Plasmodium vivax hypothetical protein, conserved 0.0401 0.1133 0.5
Onchocerca volvulus 0.0401 0.1133 1
Toxoplasma gondii histone lysine-specific demethylase 0.0401 0.1133 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0401 0.1133 0.1133
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0401 0.1133 0.5
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0388 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0401 0.1133 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0401 0.1133 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0401 0.1133 0.1133
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0401 0.1133 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0401 0.1133 0.1133
Schistosoma mansoni ephrin receptor 0.0502 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.52 nM Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA ChEMBL. 23710622

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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