Detailed information for compound 401561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1235.81 | Formula: C53H91ClN12O19
  • H donors: 16 H acceptors: 16 LogP: 0.03 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](CC(=O)OC)NC(=O)[C@@H](CCN)NC(=O)[C@H](COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCN)[C@H](O)C)[C@@H](C(=O)OC)O)[C@@H](CCl)O)NC(=O)C[C@H](CCCCCCCCCCC)O
  • InChi: 1S/C53H91ClN12O19/c1-6-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-52(81)41(37(69)27-54)65-51(80)42(43(72)53(82)84-5)66-44(73)31(7-2)59-50(79)40(29(3)67)64-47(76)34(21-24-57)61-45(74)32(19-16-17-22-55)60-48(77)35(26-39(71)83-4)63-46(75)33(20-23-56)62-49(36)78/h7,29-30,32-37,40-43,67-69,72H,6,8-28,55-57H2,1-5H3,(H,58,70)(H,59,79)(H,60,77)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,80)(H,66,73)/b31-7-/t29-,30+,32+,33-,34+,35+,36+,37-,40+,41+,42+,43+/m1/s1
  • InChiKey: KVBKWZHHBHERNX-DJPDCQRKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0039 0.0316 0.1449
Echinococcus granulosus mitogen activated protein kinase 14 0.0138 0.2182 0.2182
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0039 0.0316 0.1449
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0138 0.2182 0.2182
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0039 0.0316 0.0316
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0039 0.0316 0.0316
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0039 0.0316 0.1449
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0039 0.0316 0.1449
Echinococcus multilocularis mitogen activated protein kinase 11 0.0138 0.2182 0.2182
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0039 0.0316 0.1449
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0138 0.2182 0.2182
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Leishmania major hypothetical protein, conserved 0.0201 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0039 0.0316 0.1449
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0039 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0047 0.0214
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0553 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0047 0.1478
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0039 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0138 0.2182 0.6109
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0039 0.0316 0.1449
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.3232 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0138 0.2182 0.6753
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0039 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0138 0.2182 0.2182
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0039 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0024 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0039 0.0316 0.1449
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0039 0.0316 0.0978
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0039 0.0316 0.0978
Loa Loa (eye worm) phosphatidylinositol 3 0.0039 0.0316 0.1449
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Brugia malayi P38 map kinase family protein 2 0.0138 0.2182 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0047 0.1478
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0138 0.2182 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0138 0.2182 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0039 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0024 0.0047 0.0214
Echinococcus multilocularis mitogen activated protein kinase 14 0.0138 0.2182 0.2182
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0138 0.2182 0.6753
Giardia lamblia GTOR 0.0039 0.0316 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0316 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.01 ug ml-1 Lowest concentration required to inhibit 90-100% in vitro growth of Candida neoformans ChEMBL. 11714609
MIC (functional) = 0.01 ug ml-1 Lowest concentration required to inhibit 90-100% in vitro growth of Candida neoformans ChEMBL. 11714609
MIC (functional) = 2.5 ug ml-1 Lowest concentration required to inhibit 90-100% in vitro growth of Candida albicans ChEMBL. 11714609
MIC (functional) = 2.5 ug ml-1 Lowest concentration required to inhibit 90-100% in vitro growth of Candida albicans ChEMBL. 11714609
MIC (functional) = 20 ug ml-1 Lowest concentration required to inhibit 90-100% in vitro growth of Aspergillus fumigatus ChEMBL. 11714609
Ratio (functional) = 7.8 Ratio of the drug concentration required to achieve 50% survival of fungal infection compared with untreated animals to that of ED50 of PSB ChEMBL. 11714609
Ratio (functional) = 7.8 Ratio of the drug concentration required to achieve 50% survival of fungal infection compared with untreated animals to that of ED50 of PSB ChEMBL. 11714609
Toxicity (functional) Tail vein toxicity at 20 mg/kg dose was determined in mice. ChEMBL. 11714609
Toxicity (functional) 0 Tail vein toxicity at 20 mg/kg dose was determined in mice. ChEMBL. 11714609

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.