Detailed information for compound 1867861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 690.826 | Formula: C38H50N4O8
  • H donors: 4 H acceptors: 5 LogP: 2.4 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)NC(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H](C)[C@H](OCCCC[C@H](O2)C)CN(Cc1ccc(cc1)C(=O)O)C)[C@H](CO)C
  • InChi: 1S/C38H50N4O8/c1-25-21-42(26(2)24-43)36(44)33-20-31(40-38(47)39-30-13-16-32(48-5)17-14-30)15-18-34(33)50-27(3)8-6-7-19-49-35(25)23-41(4)22-28-9-11-29(12-10-28)37(45)46/h9-18,20,25-27,35,43H,6-8,19,21-24H2,1-5H3,(H,45,46)(H2,39,40,47)/t25-,26+,27-,35-/m1/s1
  • InChiKey: XHKHZLHSPYTKDF-IHLWBQKJSA-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
Echinococcus granulosus thymidylate synthase 0.0748 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0254 0.0247
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0087 0.0696 0.0696
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0087 0.0696 0.0689
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0748 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0748 1 1
Loa Loa (eye worm) MBCTL1 0.0059 0.0303 0.0303
Mycobacterium tuberculosis Probable reductase 0.0085 0.067 0.067
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0059 0.0303 0.0296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0254 0.0053
Brugia malayi hypothetical protein 0.0356 0.4483 0.4483
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0059 0.0303 0.0296
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.067 0.067
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0748 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0087 0.0696 0.0504
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0087 0.0696 0.0689
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0254 0.0247
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0087 0.0696 0.0689
Loa Loa (eye worm) thymidylate synthase 0.0748 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0356 0.4483 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0087 0.0696 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0748 1 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0076 0.0547 0.0547
Loa Loa (eye worm) mbt repeat family protein 0.0052 0.0202 0.0202
Brugia malayi mbt repeat family protein 0.0052 0.0202 0.0202
Brugia malayi mbt repeat family protein 0.0052 0.0202 0.0202
Echinococcus granulosus histone acetyltransferase MYST2 0.0059 0.0303 0.0296
Echinococcus granulosus SAM and MBT domain containing protein 0.0052 0.0202 0.0195
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.0803 0.0803
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0748 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.0803 0.0143
Mycobacterium ulcerans thymidylate synthase 0.0748 1 0.5
Schistosoma mansoni hypothetical protein 0.0313 0.3886 0.376
Echinococcus multilocularis histone acetyltransferase MYST2 0.0059 0.0303 0.0296
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0059 0.0303 0.0303
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0356 0.4483 0.4483
Loa Loa (eye worm) hypothetical protein 0.0059 0.0303 0.0303
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0748 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0076 0.0547 0.0541
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0203 0.2335 0.233
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0087 0.0696 0.0696
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.0803 0.0803
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0254 0.0247
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0203 0.2335 0.233
Mycobacterium tuberculosis Hypothetical protein 0.0356 0.4483 0.4483
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0254 0.0254
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0748 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0076 0.0547 0.0541
Echinococcus multilocularis SAM and MBT domain containing protein 0.0052 0.0202 0.0195
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0254 0.0053
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.067 0.067
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.0803 0.0803
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0748 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0202 0.0202
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0748 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0254 0.0053
Echinococcus multilocularis polycomb protein SCMH1 0.0052 0.0202 0.0195
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0254 0.0247
Schistosoma mansoni myelin transcription factor 1 myt1 0.0059 0.0303 0.0102
Onchocerca volvulus 0.0748 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0076 0.0547 0.0547
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0087 0.0696 0.0689
Echinococcus multilocularis thymidylate synthase 0.0748 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.067 0.067
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.067 0.067
Echinococcus granulosus polycomb protein SCMH1 0.0052 0.0202 0.0195
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0254 0.0254

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (binding) 0.08 uM PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory) ChEMBL. No reference

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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