Detailed information for compound 993304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.516 | Formula: C30H47BN2O5
  • H donors: 2 H acceptors: 2 LogP: 6.45 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N[C@H](B1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)Cc1ccc(cc1)C)NC(=O)OC(C)(C)C)C
  • InChi: 1S/C30H47BN2O5/c1-18(2)14-22(32-27(35)36-28(4,5)6)26(34)33-25(15-20-12-10-19(3)11-13-20)31-37-24-17-21-16-23(29(21,7)8)30(24,9)38-31/h10-13,18,21-25H,14-17H2,1-9H3,(H,32,35)(H,33,34)/t21-,22-,23-,24+,25-,30-/m0/s1
  • InChiKey: PDAIXYDCUZJLMT-KMXZDKHPSA-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
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.06 0.0046
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.06 0.0991
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1407 0.1358
Trichomonas vaginalis chromobox protein, putative 0.0077 0.2627 0.2584
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0871 0.2341
Brugia malayi SET domain containing protein 0.0014 0.0106 0.0121
Schistosoma mansoni hypothetical protein 0.0013 0.0057 0.0154
Mycobacterium ulcerans proteasome PrcB 0.0086 0.3002 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 0.3002 0.771
Loa Loa (eye worm) hypothetical protein 0.0026 0.06 0.0687
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.06 0.1133
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.0585 0.108
Loa Loa (eye worm) hypothetical protein 0.0043 0.1277 0.1462
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.06 0.0046
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0384
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0871 0.2341
Loa Loa (eye worm) hypothetical protein 0.0026 0.06 0.0687
Schistosoma mansoni chromobox protein 0.0013 0.0057 0.0154
Echinococcus granulosus Chromo domain 0.0013 0.0057 0.0154
Echinococcus multilocularis chromobox protein 2 0.0013 0.0057 0.0154
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0384
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0013 0.0057 0.0065
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0.3002 0.2962
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.0585 0.0937
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.372 1
Echinococcus granulosus chromobox protein 1 0.0077 0.2627 0.7061
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.06 0.0991
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.372 0.426
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Schistosoma mansoni chromobox protein 0.0077 0.2627 0.7061
Echinococcus granulosus chromobox protein 1 0.0077 0.2627 0.7061
Loa Loa (eye worm) hypothetical protein 0.0034 0.0904 0.1036
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0585 0.1794
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0871 0.2341
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.06 0.0991
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 0.3002 0.8071
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1277 0.1226
Loa Loa (eye worm) hypothetical protein 0.0026 0.06 0.0687
Loa Loa (eye worm) hypothetical protein 0.0033 0.0871 0.0997
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0.3002 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0045 0.1374 0.3693
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0871 0.2341
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.0585 0.1794
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0026 0.0585 1
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0336 0.0945
Loa Loa (eye worm) helicase 0.0013 0.0057 0.0065
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.372 1
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0013 0.0057 0.0154
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Brugia malayi Heterochromatin protein 1 0.0077 0.2627 0.3008
Brugia malayi AMP-binding enzyme family protein 0.0026 0.06 0.0687
Schistosoma mansoni chromobox protein 0.0077 0.2627 0.7061
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.3221 0.8658
Onchocerca volvulus 0.0092 0.3221 0.3221
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.372 0.372
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0822 0.2211
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.06 0.0991
Echinococcus granulosus chromobox protein 2 0.0013 0.0057 0.0154
Echinococcus multilocularis chromobox protein 1 0.0077 0.2627 0.7061
Brugia malayi chromobox protein homolog 3 0.0043 0.1277 0.1462
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0013 0.0057 0.0154
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.06 0.1482
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.8732 1
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1407 0.1358
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.06 0.0991
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.2627 0.3008
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.1616 0.1568
Giardia lamblia Kinase, PLK 0.0104 0.372 1
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.372 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.0585 0.5
Trichomonas vaginalis set domain proteins, putative 0.0261 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0384
Leishmania major proteasome beta 5 subunit, putative 0.0086 0.3002 0.771
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.372 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0336 0.0157
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0013 0.0057 0.0154
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.0585 0.1794
Echinococcus multilocularis chromobox protein 1 0.0077 0.2627 0.7061
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.06 0.0059
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0013 0.0057 0.0154
Echinococcus granulosus Chromobox protein 3 0.0013 0.0057 0.0154
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0.3002 1
Brugia malayi M-phase phosphoprotein, mpp8 0.0013 0.0057 0.0065
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0.3002 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0384
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.06 0.1482
Trypanosoma brucei polo-like protein kinase 0.0104 0.372 1
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0013 0.0057 0.0154
Onchocerca volvulus 0.0013 0.0057 0.0057
Schistosoma mansoni chromobox protein 0.0013 0.0057 0.0154
Onchocerca volvulus 0.0045 0.1374 0.1374
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0871 0.2341
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.1277 0.1277
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0585 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.06 0.1133
Brugia malayi hypothetical protein 0.0013 0.0057 0.0065
Brugia malayi AMP-binding enzyme family protein 0.0026 0.06 0.0687
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0.3002 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0871 0.2762
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.06 0.0991
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.3221 0.8658
Brugia malayi AMP-binding enzyme family protein 0.0026 0.06 0.0687
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.0585 0.0937
Entamoeba histolytica hypothetical protein 0.0026 0.0585 0.1442
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.1616 0.1568
Plasmodium vivax SET domain protein, putative 0.0033 0.0871 0.2762
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0013 0.0057 0.0154
Brugia malayi Pre-SET motif family protein 0.0229 0.8732 1
Loa Loa (eye worm) CHromoDomain protein family member 0.0013 0.0057 0.0065
Onchocerca volvulus 0.0034 0.0904 0.0904
Brugia malayi Proteasome A-type and B-type family protein 0.0086 0.3002 0.3438
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.372 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1277 0.1226
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0774 0.0721
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0585 0.1794
Echinococcus multilocularis Chromobox protein 3 0.0013 0.0057 0.0154
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.1407 0.1407
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0013 0.0057 0.0154
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0013 0.0057 0.0154
Brugia malayi Valyl-tRNA synthetase 0.0013 0.0057 0.0065
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0384
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0.3002 0.8041
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.06 0.0059
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 0.3002 0.8071
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.372 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0336 0.0945
Brugia malayi Associated with TFs and helicases family protein 0.0013 0.0057 0.0065
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 0.3002 0.3438
Echinococcus granulosus proteasome prosome macropain 0.0086 0.3002 0.8071
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0774 0.0721
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Brugia malayi CHD4 protein 0.0013 0.0057 0.0065
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0.3002 1
Onchocerca volvulus 0.0026 0.06 0.06
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.06 0.0046
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.06 0.0991
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.372 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0057 0.0065
Trichomonas vaginalis chromobox protein, putative 0.0077 0.2627 0.2584
Schistosoma mansoni kinase 0.0053 0.1671 0.4493
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.372 0.426
Mycobacterium ulcerans hypothetical protein 0.0026 0.06 0.0991
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0871 0.2341
Onchocerca volvulus 0.0013 0.0057 0.0057
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.3221 0.3688
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.3221 0.8658
Brugia malayi Protein cec-1. 0.0013 0.0057 0.0065
Loa Loa (eye worm) hypothetical protein 0.0092 0.3221 0.3688
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.372 0.3684
Echinococcus multilocularis Chromo domain 0.0013 0.0057 0.0154
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.06 0.1482
Brugia malayi Pre-SET motif family protein 0.0033 0.0871 0.0997

Activities

No activities found for this compound.

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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