Detailed information for compound 376489

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1976.88 | Formula: C78H123N21O35P2
  • H donors: 31 H acceptors: 33 LogP: -10.99 Rotable bonds: 77
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[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)CC(C)C)[C@H](O)C)CCC(=O)O)Cc1ccc(cc1)OP(=O)(O)O)[C@H](O)C)CCC(=O)O)CCC(=O)N)NC(=O)[C@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CC(C)C)CC(=O)N)CCCN=C(N)N
  • InChi: 1S/C78H123N21O35P2/c1-34(2)27-49(64(81)113)92-76(125)62(38(7)103)97-68(117)48(22-25-59(111)112)89-70(119)52(30-42-14-18-44(19-15-42)134-136(130,131)132)94-77(126)63(39(8)104)98-67(116)47(21-24-58(109)110)88-66(115)46(20-23-55(79)106)90-73(122)54(33-100)95-65(114)45(11-10-26-84-78(82)83)91-75(124)61(37(6)102)99-72(121)53(31-56(80)107)93-69(118)50(28-35(3)4)87-57(108)32-85-74(123)60(36(5)101)96-71(120)51(86-40(9)105)29-41-12-16-43(17-13-41)133-135(127,128)129/h12-19,34-39,45-54,60-63,100-104H,10-11,20-33H2,1-9H3,(H2,79,106)(H2,80,107)(H2,81,113)(H,85,123)(H,86,105)(H,87,108)(H,88,115)(H,89,119)(H,90,122)(H,91,124)(H,92,125)(H,93,118)(H,94,126)(H,95,114)(H,96,120)(H,97,117)(H,98,116)(H,99,121)(H,109,110)(H,111,112)(H4,82,83,84)(H2,127,128,129)(H2,130,131,132)/t36?,37?,38?,39?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,60-,61-,62-,63-/m0/s1
  • InChiKey: SSAYNTLMZOBDAE-ULIBYASHSA-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
Loa Loa (eye worm) hypothetical protein 0.0024 0.0084 0.1025
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0064 0.0584 0.3586
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0153 0.0138
Echinococcus multilocularis glutamate receptor 2 0.0087 0.0873 0.0859
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0043 0.0319 0.4065
Mycobacterium ulcerans thioesterase 0.0036 0.023 0.0618
Echinococcus multilocularis NMDA receptor 0.0057 0.0504 0.0489
Mycobacterium ulcerans polyketide synthase 0.0043 0.0319 0.1217
Loa Loa (eye worm) hypothetical protein 0.0031 0.0174 0.2375
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0147 0.163 1
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0029 0.0153 0.0138
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0043 0.0319 0.1959
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0174 0.2375
Brugia malayi Glutamate receptor 1 precursor 0.0057 0.0504 0.6229
Loa Loa (eye worm) glutamate receptor 2 0.0057 0.0504 0.7306
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0041 0.0303 0.1858
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Loa Loa (eye worm) acyl carrier protein 0.002 0.003 0.022
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0147 0.163 1
Brugia malayi AMP-binding enzyme family protein 0.004 0.0284 0.3431
Echinococcus multilocularis receptor type guanylyl cyclase 0.0031 0.0174 0.0159
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0087 0.0873 0.0859
Entamoeba histolytica hypothetical protein 0.0041 0.0295 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0057 0.0504 0.0489
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Mycobacterium leprae Polyketide synthase Pks13 0.0064 0.0584 1
Schistosoma mansoni tyrosine kinase 0.0031 0.0174 0.0187
Echinococcus granulosus glutamate receptor NMDA 0.061 0.7433 0.7429
Echinococcus granulosus metabotropic glutamate receptor 2 0.0029 0.0153 0.0138
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Echinococcus multilocularis nmda type glutamate receptor 0.064 0.7802 0.7799
Schistosoma mansoni glutamate receptor NMDA 0.0697 0.8523 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0087 0.0873 0.0859
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0045 0.0353 0.144
Leishmania major extracellular receptor, putative 0.0029 0.0153 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0815 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0043 0.0319 0.1217
Echinococcus granulosus tyrosine kinase 0.0031 0.0174 0.0159
Echinococcus multilocularis geminin 0.0192 0.2193 0.2181
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0029 0.0153 0.0138
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0174 0.2375
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0057 0.0504 0.0489
Loa Loa (eye worm) hypothetical protein 0.0058 0.0516 0.7488
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0034 0.0215 0.0515
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0045 0.0353 0.2164
Echinococcus granulosus glutamate receptor 2 0.0087 0.0873 0.0859
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0045 0.0353 0.2164
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.004 0.0284 0.1743
Onchocerca volvulus Fatty acid synthase homolog 0.0077 0.075 1
Schistosoma mansoni hypothetical protein 0.0192 0.2193 0.256
Entamoeba histolytica hypothetical protein 0.0041 0.0295 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.0057 0.0504 0.0489
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0028 0.0131 0.2574
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0295 0.028
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0057 0.0504 0.0489
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0147 0.163 0.5
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0031 0.0174 0.0357
Brugia malayi hypothetical protein 0.0041 0.0295 0.3568
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0057 0.0504 0.0489
Mycobacterium ulcerans polyketide synthase Pks13 0.0064 0.0584 0.2994
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0516 0.7488
Schistosoma mansoni hypothetical protein 0.0041 0.0295 0.0329
Toxoplasma gondii type I fatty acid synthase, putative 0.0045 0.0353 1
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0057 0.0504 0.0489
Entamoeba histolytica hypothetical protein 0.0041 0.0295 1
Brugia malayi metabotropic glutamate receptor type 2 0.0029 0.0153 0.1753
Echinococcus granulosus receptor type guanylyl cyclase 0.0031 0.0174 0.0159
Loa Loa (eye worm) AMP-binding enzyme family protein 0.004 0.0284 0.4023
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0045 0.0353 0.144
Schistosoma mansoni hypothetical protein 0.0057 0.0504 0.0574
Schistosoma mansoni protein kinase 0.0031 0.0174 0.0187
Brugia malayi Receptor family ligand binding region containing protein 0.0031 0.0174 0.2025
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0043 0.0319 0.1959
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0081 0.0799 1
Onchocerca volvulus 0.004 0.0284 0.2204
Mycobacterium ulcerans polyketide synthase 0.0045 0.0353 0.144
Schistosoma mansoni tyrosine kinase 0.0031 0.0174 0.0187
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0087 0.0873 0.0859
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0087 0.0873 0.0859
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0284 0.343
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0043 0.0319 0.4065
Echinococcus multilocularis glutamate receptor NMDA 0.061 0.7433 0.7429
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0057 0.0504 0.0489
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0295 0.028
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0087 0.0873 0.0859
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Echinococcus multilocularis glutamate receptor 2 0.0057 0.0504 0.0489
Mycobacterium leprae Probable polyketide synthase Pks1 0.0045 0.0353 0.481
Schistosoma mansoni glutamate receptor AMPA 0.0057 0.0504 0.0574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0043 0.0319 0.1217
Schistosoma mansoni metabotropic glutamate receptor 0.0029 0.0153 0.0162
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0516 0.6385
Chlamydia trachomatis glutamine binding protein 0.0147 0.163 0.5
Mycobacterium ulcerans thioesterase TesA 0.0036 0.023 0.0618
Schistosoma mansoni glutamate receptor kainate 0.0057 0.0504 0.0574
Echinococcus granulosus atrial natriuretic peptide receptor 0.0029 0.0153 0.0138
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0035 0.0222 0.136
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0045 0.0353 0.481
Loa Loa (eye worm) hypothetical protein 0.004 0.0284 0.4022
Schistosoma mansoni tyrosine kinase 0.0258 0.3019 0.353
Schistosoma mansoni glutamate receptor NMDA 0.0057 0.0504 0.0574
Trypanosoma cruzi extracellular receptor, putative 0.0029 0.0153 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0029 0.0153 0.2056
Entamoeba histolytica hypothetical protein 0.0041 0.0295 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.3095 0.3084
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0029 0.0153 0.1753
Echinococcus granulosus nmda type glutamate receptor 0.064 0.7802 0.7799
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.3095 0.3084
Brugia malayi hypothetical protein 0.0029 0.0153 0.1753
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0029 0.0153 0.0138
Schistosoma mansoni glutamate receptor kainate 0.0057 0.0504 0.0574
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0087 0.0873 0.0859
Onchocerca volvulus 0.0074 0.0716 0.9442
Schistosoma mansoni glutamate receptor AMPA 0.0057 0.0504 0.0574
Echinococcus granulosus metabotropic glutamate receptor 5 0.0029 0.0153 0.0138
Onchocerca volvulus 0.0031 0.0174 0.0357
Schistosoma mansoni glutamate receptor kainate 0.0057 0.0504 0.0574
Schistosoma mansoni hypothetical protein 0.004 0.0284 0.0316
Loa Loa (eye worm) glutamate receptor 1 0.0057 0.0504 0.7306
Schistosoma mansoni ATP-binding cassette transporter 0.0057 0.0504 0.0574
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0295 0.0329
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0043 0.0319 0.388
Mycobacterium ulcerans Type I modular polyketide synthase 0.0043 0.0319 0.1217
Brugia malayi Receptor family ligand binding region containing protein 0.0029 0.0153 0.1753
Echinococcus granulosus glutamate receptor 2 0.0029 0.0153 0.0138
Schistosoma mansoni tyrosine kinase 0.0264 0.3095 0.362
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0064 0.0584 0.3586
Loa Loa (eye worm) hypothetical protein 0.0072 0.0684 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0029 0.0153 0.2056
Loa Loa (eye worm) RGC/RGC protein kinase 0.0031 0.0174 0.2375
Brugia malayi Glutamate receptor 2 precursor 0.0057 0.0504 0.6229
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0087 0.0873 0.0859
Loa Loa (eye worm) glutamate receptor 0.0029 0.0153 0.2056
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0147 0.163 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0153 0.2056
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0057 0.0504 0.0489
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0034 0.0215 0.172
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0516 0.6385
Echinococcus multilocularis tyrosine kinase 0.0031 0.0174 0.0159
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0034 0.0215 0.0515
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0087 0.0873 0.0859
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0205 0.235 0.2339
Loa Loa (eye worm) fatty acid synthase 0.0042 0.0312 0.4443
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0045 0.0353 0.2164
Toxoplasma gondii type I fatty acid synthase, putative 0.003 0.0165 0.3708
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0031 0.0168 0.1033
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0043 0.0319 0.1959
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0029 0.0153 0.2056
Schistosoma mansoni hypothetical protein 0.0192 0.2193 0.256
Schistosoma mansoni metabotropic glutamate receptor 0.0029 0.0153 0.0162
Mycobacterium tuberculosis Probable thioesterase TesA 0.0036 0.023 0.1411
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0036 0.023 0.2064
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0045 0.0353 0.481
Mycobacterium ulcerans Type I modular polyketide synthase 0.0043 0.0319 0.1217
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0147 0.163 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0041 0.0303 0.1858
Echinococcus granulosus geminin 0.0192 0.2193 0.2181
Brugia malayi Guanylyl cyclase protein 23 0.0031 0.0174 0.2025
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0024 0.0088 0.054
Echinococcus granulosus glutamate NMDA receptor subunit 0.0057 0.0504 0.0489
Brugia malayi Metabotropic glutamate receptor precursor. 0.0029 0.0153 0.1753

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.13 uM Binding affinity for Syk tandem SH2 domain in surface plasmon resonance assay (SPR) ChEMBL. 12657254
Kd (binding) = 0.037 uM Dissociation binding constant for Syk tandem SH2 domain ChEMBL. 12657254

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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