Detailed information for compound 1011188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.313 | Formula: C14H14CaNO11P
  • H donors: 7 H acceptors: 8 LogP: -2.69 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H]([C@H]2[C@H]1c1cc3OCOc3c(c1C(=O)N2)O)OP(=O)([O-])[O-].[Ca+2]
  • InChi: 1S/C14H16NO11P.Ca/c16-8-5-3-1-4-12(25-2-24-4)9(17)6(3)14(20)15-7(5)13(11(19)10(8)18)26-27(21,22)23;/h1,5,7-8,10-11,13,16-19H,2H2,(H,15,20)(H2,21,22,23);/q;+2/p-2/t5-,7-,8-,10+,11-,13+;/m1./s1
  • InChiKey: HKXZQHYIOBLPES-FKJAIBLQSA-L  


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 0.0078 0.2545 0.2676
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.1119 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0154 0.6034 0.6343
Loa Loa (eye worm) hypothetical protein 0.0049 0.1192 0.1253
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0828 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0681 0.0716
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.1119 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.2156 0.3468
Loa Loa (eye worm) fli-1 protein 0.023 0.9512 1
Schistosoma mansoni bromodomain containing protein 0.0074 0.2337 0.2457
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0076 0.243 0.2555
Echinococcus granulosus histone acetyltransferase KAT2B 0.0148 0.5718 1
Mycobacterium ulcerans hypothetical protein 0.0038 0.0681 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0901 0.0947
Loa Loa (eye worm) beta-lactamase 0.0038 0.0681 0.0716
Loa Loa (eye worm) hypothetical protein 0.0051 0.1289 0.1355
Loa Loa (eye worm) acetyltransferase 0.0154 0.6034 0.6343
Brugia malayi beta-lactamase family protein 0.0038 0.0681 0.0321
Brugia malayi Bromodomain containing protein 0.0087 0.2933 0.2789
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0681 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0681 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.2156 0.3662
Echinococcus granulosus zinc finger protein 0.0025 0.0117 0.0035
Brugia malayi Ets-domain containing protein 0.0076 0.243 0.2238
Loa Loa (eye worm) hypothetical protein 0.0038 0.0681 0.0716
Echinococcus granulosus GA binding protein alpha chain 0.0076 0.243 0.415
Loa Loa (eye worm) hypothetical protein 0.0036 0.0588 0.0619
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1346 0.105
Loa Loa (eye worm) hypothetical protein 0.0038 0.0681 0.0716
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0828 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.5188 0.5454
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0681 0.1039
Schistosoma mansoni hypothetical protein 0.0036 0.0588 0.0619
Brugia malayi beta-lactamase 0.0038 0.0681 0.0321
Loa Loa (eye worm) hypothetical protein 0.0038 0.0681 0.0716
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0681 0.5
Schistosoma mansoni ets-related 0.023 0.9512 1
Onchocerca volvulus 0.0167 0.6629 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0777 0.121
Leishmania major hypothetical protein, conserved 0.0038 0.0681 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0588 0.022
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0681 0.0716
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1346 0.105
Loa Loa (eye worm) hypothetical protein 0.0038 0.0681 0.0716
Echinococcus multilocularis GA binding protein alpha chain 0.0076 0.243 0.393
Mycobacterium ulcerans beta-lactamase 0.0038 0.0681 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0828 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1341 0.2213
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1341 0.141
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.5188 0.5454
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1341 0.1045
Mycobacterium leprae Probable lipase LipE 0.0038 0.0681 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.1119 1
Loa Loa (eye worm) bromodomain containing protein 0.0023 0.002 0.0021
Echinococcus multilocularis zinc finger protein 0.0025 0.0117 0.0033
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0097 0.0102
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1341 0.2095
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.1119 0.1818
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1341 0.2213
Loa Loa (eye worm) hypothetical protein 0.0038 0.0681 0.0716
Brugia malayi MH2 domain containing protein 0.0136 0.5188 0.5261
Brugia malayi Fli-1 protein 0.023 0.9512 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1341 0.141
Mycobacterium ulcerans lipase LipD 0.0038 0.0681 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.6629 0.697
Loa Loa (eye worm) hypothetical protein 0.0052 0.1346 0.1415
Loa Loa (eye worm) hypothetical protein 0.0065 0.1925 0.2024
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0681 0.0321
Brugia malayi hypothetical protein 0.0167 0.6629 0.6841
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1341 0.141
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.1119 1
Brugia malayi Ets-domain containing protein 0.0076 0.243 0.2238
Brugia malayi Bromodomain containing protein 0.0046 0.1068 0.0746
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0777 0.1146
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0681 0.5
Schistosoma mansoni gabp alpha 0.0076 0.243 0.2555
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0681 0.0984
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1346 0.1415
Schistosoma mansoni zinc finger protein 0.0025 0.0117 0.0123
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0154 0.6034 1
Brugia malayi beta-lactamase family protein 0.0038 0.0681 0.0321
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1341 0.141
Loa Loa (eye worm) hypothetical protein 0.0038 0.0681 0.0716
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0681 0.0716
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0681 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0681 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.1119 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1341 0.2095
Brugia malayi acetyltransferase, GNAT family protein 0.0154 0.6034 0.6188

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.21 ug ml-1 Cytotoxicity against mouse P388 cells ChEMBL. 15043403
GI50 (functional) = 0.12 ug ml-1 Cytotoxicity against human DU145 cells ChEMBL. 15043403
GI50 (functional) = 0.23 ug ml-1 Cytotoxicity against human KM20L2 cells ChEMBL. 15043403
GI50 (functional) = 0.25 ug ml-1 Cytotoxicity against human BxPC3 cells ChEMBL. 15043403
GI50 (functional) = 0.26 ug ml-1 Cytotoxicity against human SF268 cells ChEMBL. 15043403
GI50 (functional) = 0.27 ug ml-1 Cytotoxicity against human NCI-H460 cells ChEMBL. 15043403
GI50 (functional) = 0.36 ug ml-1 Cytotoxicity against human MCF7 cells ChEMBL. 15043403

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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