Detailed information for compound 379161

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 991.208 | Formula: C52H66N10O8S
  • H donors: 10 H acceptors: 9 LogP: 4.41 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ncsc2)NC(=O)[C@@H](NC(=O)CCCCCCNC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C52H66N10O8S/c1-33(63)46-52(70)61-41(26-34-16-6-4-7-17-34)47(65)54-25-15-3-2-10-23-45(64)57-42(27-35-18-8-5-9-19-35)49(67)60-44(29-37-31-71-32-56-37)51(69)59-43(28-36-30-55-39-21-12-11-20-38(36)39)50(68)58-40(48(66)62-46)22-13-14-24-53/h4-9,11-12,16-21,30-33,40-44,46,55,63H,2-3,10,13-15,22-29,53H2,1H3,(H,54,65)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,70)(H,62,66)/t33-,40+,41+,42-,43+,44+,46-/m0/s1
  • InChiKey: BLZCHCUHHHWGCZ-WHAJBRMQSA-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
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0019 0.0014 0.5
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0053 0.0086 0.0172
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0014 0.0027
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0086 0.5
Mycobacterium ulcerans putative regulatory protein 0.0037 0.0052 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0053 0.0086 0.0318
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0053 0.0086 0.0145
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0086 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0019 0.0014 0.0027
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0019 0.0014 0.5
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0086 0.5
Entamoeba histolytica protein kinase, putative 0.0053 0.0086 0.5
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0052 0.0192
Echinococcus granulosus protein kinase shaggy 0.0053 0.0086 0.0318
Leishmania major cytochrome p450-like protein 0.0019 0.0014 0.0027
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0086 0.0172
Loa Loa (eye worm) hypothetical protein 0.0169 0.0335 0.0667
Schistosoma mansoni single-minded 0.005 0.008 0.0067
Plasmodium vivax glycogen synthase kinase 3, putative 0.0053 0.0086 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0014 0.0001 0.0002
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.008 0.0067
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0019 0.0014 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0019 0.0014 0.0027
Brugia malayi PAS domain containing protein 0.005 0.008 0.0133
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0014 0.0027
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0019 0.0014 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0019 0.0014 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0019 0.0014 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0019 0.0014 0.5
Brugia malayi hypothetical protein 0.2354 0.5015 1
Schistosoma mansoni microsomal glutathione s-transferase 0.1278 0.271 0.27
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0014 0.0027
Mycobacterium leprae putative cytochrome p450 0.0019 0.0014 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0019 0.0014 0.5
Echinococcus granulosus microsomal glutathione S transferase 3 0.1278 0.271 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0019 0.0014 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.006 0.022
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0086 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0014 0.0027
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0019 0.0014 0.5
Loa Loa (eye worm) hypoxia-induced factor 1 0.0156 0.0307 0.0611
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.006 0.0119
Leishmania major protein kinase, putative 0.0014 0.0001 0.0002
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0054 0.625
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0053 0.0086 0.0172
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0014 0.0001 0.0002
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0019 0.0014 0.5
Loa Loa (eye worm) hypothetical protein 0.2354 0.5015 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0019 0.0014 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0019 0.0014 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0054 0.625
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.006 0.022
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0019 0.0014 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0019 0.0014 0.0027
Brugia malayi hypothetical protein 0.0169 0.0335 0.0642
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.2354 0.5015 1
Brugia malayi intracellular kinase 0.0053 0.0086 0.0145
Mycobacterium leprae Conserved hypothetical protein 0.0019 0.0014 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0053 0.0086 0.0073
Trypanosoma brucei protein kinase, putative 0.0053 0.0086 0.0145
Brugia malayi Cytochrome P450 family protein 0.0059 0.0098 0.017
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0086 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0048 0.0096
Onchocerca volvulus 0.0037 0.0052 0.0104
Loa Loa (eye worm) follicle stimulating hormone receptor 0.024 0.0487 0.097
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0019 0.0014 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0014 0.0001 0.0002
Echinococcus multilocularis protein kinase shaggy 0.0053 0.0086 0.0318
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.006 0.0092
Toxoplasma gondii MAPEG family protein 0.1278 0.271 0.5391
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0098 0.0196
Toxoplasma gondii prostaglandin-E synthase 0.2354 0.5015 1
Onchocerca volvulus 0.0053 0.0086 0.0172
Brugia malayi follicle stimulating hormone receptor 0.024 0.0487 0.0946
Echinococcus multilocularis 0.0019 0.0014 0.005
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0019 0.0014 0.5
Echinococcus granulosus single minded 2 0.0041 0.006 0.0221
Leishmania major glutathione-S-transferase/glutaredoxin, putative 0.2354 0.5015 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0019 0.0014 0.5
Loa Loa (eye worm) cytochrome P450 0.0019 0.0014 0.0027
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0068 0.0054
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0014 0.0001 0.0002
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0052 0.0077
Echinococcus multilocularis microsomal glutathione S transferase 3 0.1278 0.271 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0019 0.0014 0.5
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0086 0.0172
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0014 0.0027
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0019 0.0014 0.0027
Trypanosoma brucei Prostaglandin E synthase 0.2354 0.5015 1
Brugia malayi hypoxia-induced factor 1 0.0156 0.0307 0.0586
Leishmania major protein kinase, putative 0.0019 0.0013 0.0025
Leishmania major cytochrome p450-like protein 0.0019 0.0014 0.0027
Leishmania major cytochrome p450-like protein 0.0019 0.0014 0.0027
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.0068 0.0054
Onchocerca volvulus 0.2354 0.5015 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0053 0.0086 0.0318
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0086 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.0053 0.0086 0.5
Trypanosoma cruzi glutathione-S-transferase/glutaredoxin, putative 0.2354 0.5015 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0019 0.0014 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0019 0.0014 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0019 0.0014 0.005

Activities

Activity type Activity value Assay description Source Reference
GHI (functional) = 5 In vitro GH release inhibiting potency on anterior pitutaries from adult male rats, relative to somatostatin ChEMBL. 7783129

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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