Detailed information for compound 400292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1564.25 | Formula: C72H68Cl2N8O28
  • H donors: 21 H acceptors: 21 LogP: -1.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1OC(O[C@@H]2c3ccc(c(c3)Cl)Oc3cc4[C@@H](C(=O)N[C@@H]5C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(c2c2cc5ccc2O)OC2OC(CO)C(C(C2O)O)O)NC(=O)[C@@H]2NC(=O)[C@H](Cc5ccc(Oc(c3O)c4)c(Cl)c5)NC(=O)[C@@H](N)c3cc(Oc4cc2cc(O)c4)c(O)cc3)C(C(C1O)O)NC(=O)C
  • InChi: 1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/t38-,47?,48?,50-,51-,52+,53-,54-,55?,56+,58?,59?,60?,61?,62?,63-,71?,72?/m1/s1
  • InChiKey: SUFIXUDUKRJOBH-GJUTWHAUSA-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 cadherin EGF LAG seven pass G type receptor 0.0442 0.0717 0.0717
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.1231 0.2334 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1398 0.2678 0.2678
Echinococcus granulosus GPCR family 2 0.0442 0.0717 0.0717
Echinococcus multilocularis adenylate cyclase 9 0.0556 0.095 0.095
Echinococcus granulosus adenylate cyclase type IX 0.084 0.1533 0.1533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Onchocerca volvulus 0.0556 0.095 0.2651
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0093 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0442 0.0717 0.0717
Echinococcus granulosus dual specificity mitogen activated protein 0.4967 1 1
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0093 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0865 0.1583 0.1583
Echinococcus granulosus dual specificity mitogen activated protein 0.0312 0.045 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus granulosus adenylate cyclase 9 0.0556 0.095 0.095
Schistosoma mansoni kinase 0.0312 0.045 0.045
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.1335 0.2549 0.2549
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0093 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0467 0.0767 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) adenylyl cyclase 3 0.1306 0.2488 0.2488
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Brugia malayi Adenylyl cyclase protein 0.0556 0.095 0.095
Loa Loa (eye worm) hypothetical protein 0.1202 0.2275 0.2275
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0442 0.0717 0.0717
Leishmania major hypothetical protein, conserved 0.0485 0.0804 1
Loa Loa (eye worm) hypothetical protein 0.0956 0.177 0.177
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1398 0.2678 0.2678
Brugia malayi latrophilin 2 splice variant baaae 0.0956 0.177 0.177
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus multilocularis dual specificity mitogen activated protein 0.4967 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.4967 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.1398 0.2678 0.2678
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0556 0.095 0.2651
Echinococcus multilocularis GPCR, family 2 0.0442 0.0717 0.0717
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.4967 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0442 0.0717 0.0717
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni protein kinase 0.4967 1 1
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.0312 0.045 0.045
Brugia malayi Latrophilin receptor protein 2 0.0442 0.0717 0.0717
Echinococcus granulosus tm gpcr rhodopsin 0.0865 0.1583 0.1583
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Onchocerca volvulus 0.0527 0.089 0.2337
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1335 0.2549 0.2549
Echinococcus multilocularis dual specificity mitogen activated protein 0.0312 0.045 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Schistosoma mansoni hypothetical protein 0.0442 0.0717 0.0717
Echinococcus multilocularis adenylate cyclase type IX 0.084 0.1533 0.1533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.0312 0.045 0.045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0093 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0442 0.0717 0.0717
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0093 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1398 0.2678 0.2678
Loa Loa (eye worm) hypothetical protein 0.0556 0.095 0.095
Schistosoma mansoni hypothetical protein 0.0956 0.177 0.177
Giardia lamblia GTOR 0.0093 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 2.64 mg kg-1 Subcutaneously administration into mice infected with Streptococcus pyogenes C 203 ChEMBL. 2530352
ED50 (functional) = 2.64 mg kg-1 Minmum inhibitory concentration of the compound administered intravenously against Streptococcus pyogenes C203 in mouse ChEMBL. 2522992
Ka (binding) = 0.000009 M-1 Association constant with Ac2-L-Lys-D-Ala-D-Ala ChEMBL. 2530352
Ka (ADMET) = 90000 M-1 Association constant of compound was evaluated at pH 9 ChEMBL. 2522992
Ka (ADMET) = 1200000 M-1 Association constant of compound was evaluated at pH 5 ChEMBL. 2522992
MIC (functional) = 0.12 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus pyogenes C 203 ChEMBL. 2530352
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus aureus Tour ChEMBL. 2530352
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration against Staphylococcus epidermis ATCC 12228 ChEMBL. 2530352
MIC (functional) = 0.25 ug ml-1 Minimal inhibitory concentration of compound against Staphylococcus aureus Tour ChEMBL. 2521516
MIC (functional) = 0.25 ug ml-1 Minimal inhibitory concentration of compound against Streptococcus epidermidis ATCC12228 ChEMBL. 2521516
MIC (functional) = 0.25 ug ml-1 Minmum inhibitory concentration of the compound against Staphylococcus aureus Tour evaluated in vitro ChEMBL. 2522992
MIC (functional) = 0.25 ug ml-1 Minmum inhibitory concentration of the compound against Staphylococcus epidermis ATCC12228 evaluated in vitro ChEMBL. 2522992
MIC (functional) = 0.5 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus pneumoniae UC41 ChEMBL. 2530352
MIC (functional) = 0.5 ug ml-1 In vitro minimum inhibitory concentration against Streptococcus faecalis ATCC 7080 ChEMBL. 2530352
MIC (functional) = 0.5 ug ml-1 Minimal inhibitory concentration of compound against Staphylococcus aureus Tour in an inoculum of 10e6 cfu/mL ChEMBL. 2521516
MIC (functional) = 0.5 ug ml-1 Minimal inhibitory concentration of compound against Staphylococcus aureus Tour determined in iso-sensitest broth with an inoculum of 10e4 cfu/mL ChEMBL. 2521516
MIC (functional) = 0.5 ug ml-1 Minimal inhibitory concentration of compound against Streptococcus pyogenes C203 ChEMBL. 2521516
MIC (functional) = 0.5 ug ml-1 Minimal inhibitory concentration of compound against Streptococcus pnemoniae UC41 ChEMBL. 2521516
MIC (functional) = 0.5 ug ml-1 Minmum inhibitory concentration of the compound against Streptococcus pyogenes C 203 evaluated in vitro ChEMBL. 2522992
MIC (functional) = 0.5 ug ml-1 Minmum inhibitory concentration of the compound against Streptococcus pneumoniae UC 41 evaluated in vitro ChEMBL. 2522992
MIC (functional) = 2 ug ml-1 Minimal inhibitory concentration of compound against Streptococcus faecalis AACC7080 ChEMBL. 2521516
MIC (functional) = 2 ug ml-1 Minmum inhibitory concentration of the compound against Streptococcus faecalis ATCC 7080 evaluated in vitro ChEMBL. 2522992
MIC (functional) > 128 ug ml-1 Minimum inhibitory concentration of compound against Gram negative bacteria ChEMBL. 2530352

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

3 literature references were collected for this gene.

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