Detailed information for compound 376403

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1396.67 | Formula: C71H105N13O16
  • H donors: 6 H acceptors: 13 LogP: 7.26 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCC/N=c\1/cc(C(=O)N[C@H]2[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C(=O)[C@@H]3N(C(=O)[C@H](NC2=O)C(C)C)CCC3)C)c2c(c1C)oc1c(n2)c(C(=O)N[C@@H]2[C@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(c1C)O)N
  • InChi: 1S/C71H105N13O16/c1-18-19-20-21-22-23-24-29-73-44-32-43(62(88)77-53-41(12)98-70(96)57(37(6)7)81(16)47(85)33-79(14)66(92)45-27-25-30-83(45)68(94)51(35(2)3)75-64(53)90)55-60(39(44)10)100-61-40(11)59(87)50(72)49(56(61)74-55)63(89)78-54-42(13)99-71(97)58(38(8)9)82(17)48(86)34-80(15)67(93)46-28-26-31-84(46)69(95)52(36(4)5)76-65(54)91/h32,35-38,41-42,45-46,51-54,57-58,87H,18-31,33-34,72H2,1-17H3,(H,75,90)(H,76,91)(H,77,88)(H,78,89)/b73-44-/t41-,42+,45-,46+,51-,52+,53+,54-,57+,58-/m1/s1
  • InChiKey: NGYUVAKFWFJMNH-YLCDCVQCSA-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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0275 0.3271 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0275 0.3271 0.3271
Mycobacterium ulcerans hypothetical protein 0.0024 0.0208 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Echinococcus granulosus dnaJ subfamily B 0.0417 0.5001 1
Loa Loa (eye worm) hypothetical protein 0.01 0.1138 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0024 0.021
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0361 0.0361
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0208 0.0637
Loa Loa (eye worm) DEAH box polypeptide 35 0.0038 0.0378 0.3325
Onchocerca volvulus 0.0024 0.0208 0.7697
Entamoeba histolytica DNA repair and recombination protein, putative 0.0275 0.3271 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0002 0.0004
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0023 0.0198
Echinococcus granulosus expressed conserved protein 0.0094 0.1064 0.2127
Echinococcus granulosus cpg binding protein 0.0031 0.0291 0.0582
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0002 0.0002
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0439 0.0439
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Echinococcus multilocularis Niemann Pick C1 protein 0.0144 0.1664 0.1664
Brugia malayi CXXC zinc finger family protein 0.0029 0.0271 0.2378
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0208 1
Schistosoma mansoni hypothetical protein 0.0417 0.5001 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.1175
Schistosoma mansoni cpg binding protein 0.0031 0.0291 0.0582
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.183
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0208 1
Schistosoma mansoni hypothetical protein 0.0042 0.042 0.084
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0271 0.2378
Brugia malayi CHE-14 protein 0.0043 0.0439 0.3857
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.183
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0275 0.3271 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.183
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 0.0637
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.183
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1138 0.2276
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0275 0.3271 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0361 0.0722
Echinococcus multilocularis protein dispatched 1 0.0049 0.0513 0.0513
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 0.0637
Schistosoma mansoni hypothetical protein 0.0275 0.3271 0.6541
Schistosoma mansoni hypothetical protein 0.0037 0.0361 0.0722
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0275 0.3271 1
Trichomonas vaginalis conserved hypothetical protein 0.0275 0.3271 1
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0439 0.0878
Schistosoma mansoni hypothetical protein 0.0042 0.042 0.084
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0439 0.3857
Schistosoma mansoni patched 1 0.0043 0.0439 0.0878
Schistosoma mansoni hypothetical protein 0.0042 0.042 0.084
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1138 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0439 0.3857
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0208 0.183
Echinococcus multilocularis protein patched 0.0043 0.0439 0.0439
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.1157 0.2313
Loa Loa (eye worm) hypothetical protein 0.0024 0.0208 0.183
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0024 0.0048
Echinococcus multilocularis cpg binding protein 0.0031 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.1175
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0122 0.5844
Brugia malayi hypothetical protein 0.0037 0.0361 0.3171
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0275 0.3271 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0671 0.1342
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0002 0.0004
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0002 0.0004
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0208 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0024 0.0024
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1138 0.3479
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.1175
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0134 0.5
Schistosoma mansoni cpg binding protein 0.0031 0.0291 0.0582
Entamoeba histolytica hypothetical protein, conserved 0.0275 0.3271 1
Entamoeba histolytica hypothetical protein 0.0037 0.0361 0.1103
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0134 0.6421
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0275 0.3271 0.6541
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0134 0.6421
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.059 1
Echinococcus multilocularis expressed conserved protein 0.0094 0.1064 0.1064
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0134 1
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1138 0.1138
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0208 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.1175
Loa Loa (eye worm) hypothetical protein 0.0018 0.0134 0.1175
Loa Loa (eye worm) hypothetical protein 0.0038 0.0378 0.3325
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0053 0.0557 0.4896
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0208 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 0.0637
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0208 0.0637
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0275 0.3271 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0208 0.0637
Schistosoma mansoni hypothetical protein 0.0042 0.042 0.084
Entamoeba histolytica hypothetical protein 0.0037 0.0361 0.1103
Giardia lamblia Rrm3p helicase 0.0275 0.3271 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0439 0.0878
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0275 0.3271 1
Schistosoma mansoni cpg binding protein 0.0029 0.0271 0.0541
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0134 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0208 1
Entamoeba histolytica hypothetical protein 0.0037 0.0361 0.1103
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0208 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0208 1
Echinococcus multilocularis dnaJ subfamily B 0.0417 0.5001 0.5001
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0439 0.1342
Echinococcus granulosus Niemann Pick C1 protein 0.0144 0.1664 0.3326
Entamoeba histolytica hypothetical protein 0.0037 0.0361 0.1103
Brugia malayi Probable ATP-dependent helicase DHX35 0.0038 0.0378 0.3325
Onchocerca volvulus 0.0029 0.0271 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0361 0.0722

Activities

Activity type Activity value Assay description Source Reference
Bapp (binding) d 0 Apparent number of binding sites per base pairs in DNA; d indicates solubility too low for determination ChEMBL. 6169834
Delta Tm (ADMET) = 1.1 Thermal denaturation (deltaTm) of compound against calf thymus DNA was measured ChEMBL. 6169834
ED50 (functional) 0 uM Concentration of compound required for 50% inhibition of incorporation of labeled thymidine by p388 cells for synthesis of DNA (in vitro); Solubility too low ChEMBL. 6169834
ED50 (functional) 0 uM Concentration of compound required for 50% inhibition of incorporation of labeled uridine by P388 cells for the synthesis of RNA (in vitro); Solubility too low ChEMBL. 6169834
K app (binding) d 0 M-1 Apparent binding constant against calf thymus DNA-drug complex; d indicates solubility too low for determination ChEMBL. 6169834

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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