Detailed information for compound 402350

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3857.42 | Formula: C171H287N51O50
  • H donors: 54 H acceptors: 51 LogP: -12.77 Rotable bonds: 156
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCC[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)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)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)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)[C@H](CC)C)CCC(=O)O)CCCC)CC(C)C)CCCCN)CCCN=C(N)N)CC(=O)N)CO)Cc1nc[nH]c1)C)CCC(=O)N)CCC(=O)N)C)CC(C)C)CCC(=O)N)CCC(=O)O)C)CCCN=C(N)N)C)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]1CCCCNC(=O)CC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)Cc1ccccc1)[C@H](O)C)NC(=O)[C@H](CC(=O)O)N)CC(C)C)CC(C)C)CCCN=C(N)N)CCC(=O)O)CC(C)C)CCC(=O)O
  • InChi: 1S/C171H287N51O50/c1-24-28-42-98(199-152(256)110(54-62-128(232)233)209-160(264)117(74-86(13)14)216-166(270)132(87(15)16)219-154(258)111(55-63-129(234)235)207-147(251)104(48-39-69-189-171(183)184)203-159(263)115(72-84(9)10)214-161(265)116(73-85(11)12)213-149(253)101-45-34-36-66-186-126(229)60-52-108(198-141(245)97(173)77-131(238)239)156(260)222-135(94(23)224)168(272)217-118(162(266)202-101)75-95-40-31-30-32-41-95)142(246)191-90(19)137(241)195-102(46-37-67-187-169(179)180)143(247)192-91(20)138(242)197-109(53-61-127(230)231)151(255)206-107(51-59-124(176)227)153(257)211-113(70-82(5)6)157(261)194-92(21)139(243)196-106(50-58-123(175)226)150(254)205-105(49-57-122(174)225)144(248)193-93(22)140(244)210-119(76-96-79-185-81-190-96)163(267)218-121(80-223)165(269)215-120(78-125(177)228)164(268)204-103(47-38-68-188-170(181)182)146(250)200-100(44-33-35-65-172)148(252)212-114(71-83(7)8)158(262)201-99(43-29-25-2)145(249)208-112(56-64-130(236)237)155(259)221-134(89(18)27-4)167(271)220-133(136(178)240)88(17)26-3/h30-32,40-41,79,81-94,97-121,132-135,223-224H,24-29,33-39,42-78,80,172-173H2,1-23H3,(H2,174,225)(H2,175,226)(H2,176,227)(H2,177,228)(H2,178,240)(H,185,190)(H,186,229)(H,191,246)(H,192,247)(H,193,248)(H,194,261)(H,195,241)(H,196,243)(H,197,242)(H,198,245)(H,199,256)(H,200,250)(H,201,262)(H,202,266)(H,203,263)(H,204,268)(H,205,254)(H,206,255)(H,207,251)(H,208,249)(H,209,264)(H,210,244)(H,211,257)(H,212,252)(H,213,253)(H,214,265)(H,215,269)(H,216,270)(H,217,272)(H,218,267)(H,219,258)(H,220,271)(H,221,259)(H,222,260)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H4,179,180,187)(H4,181,182,188)(H4,183,184,189)/t88-,89-,90-,91-,92-,93-,94+,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-,132-,133-,134-,135+/m0/s1
  • InChiKey: BQCUVDYWTMRVRF-RAHDCYNMSA-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
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Trypanosoma cruzi metacaspase 5, putative 0.4815 0.3742 1
Leishmania major adenosine kinase-like protein 0.0293 0.0175 0.0469
Trichomonas vaginalis conserved hypothetical protein 0.4815 0.3742 1
Schistosoma mansoni adenosine kinase 0.257 0.1972 0.1972
Echinococcus granulosus apoptotic protease activating factor 1 0.1237 0.092 0.092
Echinococcus granulosus caspase 8 0.4815 0.3742 0.3742
Schistosoma mansoni caspase-7 (C14 family) 1.2747 1 1
Trypanosoma brucei metacaspase 0.4815 0.3742 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0251 0.0142 0.8114
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0226 0.0122 0.6981
Echinococcus multilocularis caspase 2 0.6205 0.484 0.484
Echinococcus granulosus caspase 1.2747 1 1
Trypanosoma brucei ribokinase, putative 0.0293 0.0175 0.0411
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.4815 0.3742 1
Trypanosoma cruzi metacaspase, putative 0.4815 0.3742 1
Schistosoma mansoni caspase-3 (C14 family) 1.2747 1 1
Trypanosoma brucei metacaspase 5, putative 0.4815 0.3742 1
Trypanosoma brucei adenosine kinase, putative 0.257 0.1972 0.5241
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0226 0.0122 0.6981
Mycobacterium ulcerans fructokinase, PfkB 0.0293 0.0175 1
Entamoeba histolytica kinase, PfkB family 0.0293 0.0175 0.5
Trichomonas vaginalis conserved hypothetical protein 0.4815 0.3742 1
Loa Loa (eye worm) hypothetical protein 0.4815 0.3742 0.7723
Entamoeba histolytica fructokinase, putative 0.0293 0.0175 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0251 0.0142 0.3754
Leishmania major hypothetical protein, conserved 0.0184 0.0089 0.0239
Leishmania major tagatose-6-phosphate kinase-like protein 0.0293 0.0175 0.0469
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0251 0.0142 0.8114
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Trypanosoma cruzi adenosine kinase, putative 0.257 0.1972 0.5241
Trypanosoma brucei ribokinase, putative 0.0293 0.0175 0.0411
Brugia malayi Ribokinase 0.0293 0.0175 0.0318
Echinococcus multilocularis caspase 3 0.7932 0.6202 0.6202
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.4815 0.3742 1
Onchocerca volvulus 0.2277 0.1741 0.3356
Echinococcus multilocularis apoptotic protease activating factor 1 0.1237 0.092 0.092
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0293 0.0175 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0293 0.0175 0.0469
Mycobacterium tuberculosis Ribokinase RbsK 0.0293 0.0175 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0099 0.0022 0.1276
Trypanosoma cruzi metacaspase, putative 0.4815 0.3742 1
Trichomonas vaginalis conserved hypothetical protein 0.4815 0.3742 1
Mycobacterium tuberculosis Adenosine kinase 0.0293 0.0175 1
Brugia malayi Cell death protein 3 precursor 0.6205 0.484 1
Echinococcus multilocularis ribokinase 0.0293 0.0175 0.0175
Trypanosoma brucei adenosine kinase, putative 0.257 0.1972 0.5241
Trichomonas vaginalis conserved hypothetical protein 0.4815 0.3742 1
Trypanosoma cruzi adenosine kinase, putative 0.0293 0.0175 0.0411
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0293 0.0175 1
Trypanosoma cruzi metacaspase 5, putative 0.4815 0.3742 1
Plasmodium vivax metacaspase 1, putative 0.4815 0.3742 1
Trypanosoma cruzi adenosine kinase, putative 0.257 0.1972 0.5241
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0293 0.0175 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0293 0.0175 0.0411
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0293 0.0175 0.0175
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Trypanosoma cruzi ribokinase, putative 0.0293 0.0175 0.0411
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0251 0.0142 0.8114
Leishmania major adenosine kinase-like protein 0.0293 0.0175 0.0469
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Schistosoma mansoni hypothetical protein 0.1237 0.092 0.092
Echinococcus granulosus ribokinase 0.0293 0.0175 0.0175
Schistosoma mansoni caspase-7 (C14 family) 0.6205 0.484 0.484
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0506 0.0344 0.0344
Echinococcus multilocularis caspase 8 0.4815 0.3742 0.3742
Leishmania major trypanothione reductase 0.0099 0.0022 0.006
Trypanosoma cruzi metacaspase, putative 0.4815 0.3742 1
Brugia malayi Adenosine kinase-like 0.257 0.1972 0.4047
Entamoeba histolytica ribokinase, putative 0.0293 0.0175 0.5
Trypanosoma cruzi metacaspase, putative 0.4815 0.3742 1
Onchocerca volvulus Cell death protein 3 homolog 0.6205 0.484 1
Toxoplasma gondii thioredoxin reductase 0.0099 0.0022 0.006
Echinococcus multilocularis caspase 1.2747 1 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.4815 0.3742 1
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.4815 0.3742 0.7723
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Toxoplasma gondii kinase, pfkB family protein 0.257 0.1972 0.5269
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Echinococcus granulosus caspase 2 0.6205 0.484 0.484
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0293 0.0175 0.0175
Trichomonas vaginalis conserved hypothetical protein 0.4815 0.3742 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0226 0.0122 0.6981
Trypanosoma cruzi hypothetical protein, conserved 0.0177 0.0084 0.0165
Leishmania major tagatose-6-phosphate kinase-like protein 0.0293 0.0175 0.0469
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0506 0.0344 0.0344
Trichomonas vaginalis conserved hypothetical protein 0.4815 0.3742 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0226 0.0122 0.6981
Plasmodium falciparum metacaspase 1 0.4815 0.3742 1
Loa Loa (eye worm) hypothetical protein 0.6205 0.484 1
Leishmania major metacaspase, putative 0.4815 0.3742 1
Brugia malayi hypothetical protein 0.1237 0.092 0.1864
Plasmodium falciparum metacaspase-like protein 0.4815 0.3742 1
Schistosoma mansoni ribokinase 0.0293 0.0175 0.0175
Schistosoma mansoni adenosine kinase 0.257 0.1972 0.1972
Trypanosoma brucei metacaspase MCA2 0.4815 0.3742 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0226 0.0122 0.6981
Trypanosoma brucei metacaspase MCA3 0.4815 0.3742 1
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.0023 0.0023
Leishmania major adenosine kinase, putative 0.257 0.1972 0.5269
Echinococcus granulosus adenosine kinase 0.257 0.1972 0.1972
Brugia malayi hypothetical protein 0.0293 0.0175 0.0318
Echinococcus granulosus caspase 3 0.7932 0.6202 0.6202
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.0023 0.0023
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 1.2747 1 1
Plasmodium vivax hypothetical protein, conserved 0.4815 0.3742 1
Loa Loa (eye worm) hypothetical protein 0.257 0.1972 0.4047
Trypanosoma brucei Metacaspase-4 0.4815 0.3742 1
Giardia lamblia Ribokinase 0.0293 0.0175 0.5
Leishmania major putative PfkB family sugar kinase 0.0293 0.0175 0.0469
Loa Loa (eye worm) hypothetical protein 0.0293 0.0175 0.0318
Onchocerca volvulus 0.1237 0.092 0.1597
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.4815 0.3742 0.3742
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0293 0.0175 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.4815 0.3742 1
Leishmania major ribokinase, putative 0.0293 0.0175 0.0469
Mycobacterium tuberculosis Probable reductase 0.0226 0.0122 0.6981
Echinococcus multilocularis adenosine kinase 0.257 0.1972 0.1972
Loa Loa (eye worm) hypothetical protein 0.1237 0.092 0.1864
Loa Loa (eye worm) hypothetical protein 0.0293 0.0175 0.0318
Mycobacterium leprae Probable adenosine kinase adk 0.0293 0.0175 1

Activities

Activity type Activity value Assay description Source Reference
IA (functional) = 27 % The percent intrinsic activity, determined by level of antagonist induced secretion ChEMBL. 9357532
Relative potency (functional) = 0.27 In vitro relative potency versus [DPhe12,Nle21,38]-hCRF(12-41), using rat pituitary culture assay ChEMBL. 9357532

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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