Detailed information for compound 1721132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2748.04 | Formula: C121H183N37O35S
  • H donors: 41 H acceptors: 35 LogP: -11.49 Rotable bonds: 117
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)O)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](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](Cc1c[nH]c2c1cccc2)N)C)C)CCC(=O)N)CCCNC(=N)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCSC)CO)CC(=O)O)CCC(=O)O)Cc1ccccc1)CC(=O)O)CO)Cc1ccccc1
  • InChi: 1S/C121H183N37O35S/c1-61(2)50-82(150-106(181)78(38-41-92(164)165)146-101(176)73(29-18-45-133-118(125)126)141-91(163)58-138-100(175)83(53-67-33-35-69(161)36-34-67)151-104(179)76(32-21-48-136-121(131)132)144-105(180)77(37-40-90(124)162)142-98(173)64(6)139-97(172)63(5)140-99(174)71(123)54-68-57-137-72-27-15-14-26-70(68)72)109(184)145-75(31-20-47-135-120(129)130)102(177)143-74(30-19-46-134-119(127)128)103(178)148-80(43-49-194-7)108(183)156-88(59-159)115(190)154-86(55-94(168)169)111(186)147-79(39-42-93(166)167)107(182)152-85(52-66-24-12-9-13-25-66)113(188)158-96(62(3)4)116(191)155-87(56-95(170)171)112(187)157-89(60-160)114(189)153-84(51-65-22-10-8-11-23-65)110(185)149-81(117(192)193)28-16-17-44-122/h8-15,22-27,33-36,57,61-64,71,73-89,96,137,159-161H,16-21,28-32,37-56,58-60,122-123H2,1-7H3,(H2,124,162)(H,138,175)(H,139,172)(H,140,174)(H,141,163)(H,142,173)(H,143,177)(H,144,180)(H,145,184)(H,146,176)(H,147,186)(H,148,178)(H,149,185)(H,150,181)(H,151,179)(H,152,182)(H,153,189)(H,154,190)(H,155,191)(H,156,183)(H,157,187)(H,158,188)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,192,193)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t63-,64-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,96-/m0/s1
  • InChiKey: MAUJQZKLXWDYGF-PJTUWWCRSA-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
Homo sapiens BCL2-like 1 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
Echinococcus multilocularis cathepsin L cysteine protease 0.0256 0.5571 0.5571
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Echinococcus granulosus cathepsin l1 0.0174 0.1773 0.1773
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0146 0.0469 0.0842
Giardia lamblia Cathepsin B precursor 0.0146 0.0469 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0174 0.1773 0.1773
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Loa Loa (eye worm) cysteine protease 0.0256 0.5571 0.5354
Toxoplasma gondii cathepsin CPL 0.0256 0.5571 1
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Brugia malayi Cathepsin L-like precursor 0.0256 0.5571 0.5571
Onchocerca volvulus 0.0256 0.5571 1
Onchocerca volvulus 0.0256 0.5571 1
Entamoeba histolytica cysteine proteinase, putative 0.0256 0.5571 1
Trypanosoma cruzi cysteine peptidase, putative 0.0256 0.5571 0.5571
Loa Loa (eye worm) hypothetical protein 0.0174 0.1773 0.1368
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0256 0.5571 1
Onchocerca volvulus Cathepsin L homolog 0.0256 0.5571 1
Echinococcus multilocularis cathepsin b 0.0351 1 1
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0256 0.5571 0.5571
Brugia malayi Cathepsin L-like precursor 0.0256 0.5571 0.5571
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Trypanosoma cruzi cysteine peptidase, putative 0.0256 0.5571 0.5571
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0146 0.0469 0.0469
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Onchocerca volvulus Cathepsin F homolog 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Brugia malayi Cathepsin L-like precursor 0.0256 0.5571 0.5571
Brugia malayi Papain family cysteine protease containing protein 0.0256 0.5571 0.5571
Schistosoma mansoni cathepsin F (C01 family) 0.0256 0.5571 0.5571
Leishmania major cysteine peptidase A (CPA) 0.0256 0.5571 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0256 0.5571 0.5571
Onchocerca volvulus 0.0256 0.5571 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0256 0.5571 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0256 0.5571 0.5571
Onchocerca volvulus 0.0256 0.5571 1
Loa Loa (eye worm) hypothetical protein 0.0351 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Plasmodium vivax vivapain-2 0.0256 0.5571 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0351 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0174 0.1773 0.1773
Brugia malayi Cathepsin L-like precursor 0.0174 0.1773 0.1773
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0256 0.5571 0.5354
Entamoeba histolytica cysteine proteinase, putative 0.0174 0.1773 0.3182
Entamoeba histolytica cysteine proteinase, putative 0.0256 0.5571 1
Brugia malayi Cathepsin L-like precursor 0.0256 0.5571 0.5571
Brugia malayi Cathepsin L-like precursor 0.0256 0.5571 0.5571
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Loa Loa (eye worm) fibroinase 0.0256 0.5571 0.5354
Loa Loa (eye worm) hypothetical protein 0.0174 0.1773 0.1368
Loa Loa (eye worm) hypothetical protein 0.0256 0.5571 0.5354
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Echinococcus granulosus cathepsin b 0.0351 1 1
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Echinococcus multilocularis cysteine protease 0.0256 0.5571 0.5571
Giardia lamblia Cathepsin B precursor 0.0146 0.0469 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Loa Loa (eye worm) ctsf protein 0.0256 0.5571 0.5354
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0174 0.1773 0.1773
Onchocerca volvulus Cathepsin L homolog 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Trypanosoma cruzi cysteine peptidase, putative 0.0256 0.5571 0.5571
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Brugia malayi cathepsin L-like precursor 0.0174 0.1773 0.1773
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.1773 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0256 0.5571 1
Onchocerca volvulus 0.0256 0.5571 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0256 0.5571 1
Trypanosoma cruzi cruzipain precursor, putative 0.0256 0.5571 0.5571
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1773 0.1368
Echinococcus granulosus cathepsin b 0.0351 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0351 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Trypanosoma cruzi cysteine peptidase, putative 0.0256 0.5571 0.5571
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Brugia malayi Cathepsin L-like precursor 0.0256 0.5571 0.5571
Plasmodium falciparum cysteine proteinase falcipain 3 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0351 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Entamoeba histolytica cysteine protease, putative 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0256 0.5571 0.5571
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Echinococcus multilocularis cathepsin b 0.0351 1 1
Giardia lamblia Cathepsin B precursor 0.0146 0.0469 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0351 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0351 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Brugia malayi Cathepsin L-like precursor 0.0174 0.1773 0.1773
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0256 0.5571 0.5354
Echinococcus granulosus cathepsin l1 0.0256 0.5571 0.5571
Schistosoma mansoni cathepsin F (C01 family) 0.0256 0.5571 0.5571
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0146 0.0469 0.0469
Onchocerca volvulus 0.0256 0.5571 1
Echinococcus multilocularis cysteine protease 0.0256 0.5571 0.5571
Leishmania major cathepsin L-like protease 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0256 0.5571 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0146 0.0469 0.0842
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0174 0.1773 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0256 0.5571 1
Onchocerca volvulus 0.0256 0.5571 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0256 0.5571 0.5571
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1
Plasmodium vivax vivapain-2 0.0256 0.5571 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0256 0.5571 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antagonist activity at recombinant Bcl2 assessed as restoration of BIM BH3-induced cytochrome c release in mitochondria isolated from MDA-MB-231 cells after 1 hr by Western blot analysis ChEMBL. 22747598
Activity (functional) Antagonist activity at recombinant Bcl2 assessed as restoration of BIM BH3-induced Smac protein release in mitochondria isolated from MDA-MB-231 cells after 1 hr by Western blot analysis ChEMBL. 22747598
IC50 (binding) = 5 nM Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay ChEMBL. 22747598
IC50 (binding) = 32 uM Inhibition of human N-terminal His8-tagged Mcl1 expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BID binding after 1 to 2 hrs by fluorescence polarization assay ChEMBL. 22747598
Ki (binding) < 1 nM Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding after 1 to 2 hrs by fluorescence polarization assay ChEMBL. 22747598

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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