Detailed information for compound 917637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 771.754 | Formula: C42H38N5O8P
  • H donors: 1 H acceptors: 7 LogP: 4.61 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(n1c(=O)c2ccccc2n(c1=O)Cc1nnn(c1)C[C@@H]([C@@H](P(=O)(OCc1ccccc1)OCc1ccccc1)O)OCc1ccccc1)c1ccccc1
  • InChi: 1S/C42H38N5O8P/c48-39(34-21-11-4-12-22-34)47-40(49)36-23-13-14-24-37(36)46(42(47)51)26-35-25-45(44-43-35)27-38(53-28-31-15-5-1-6-16-31)41(50)56(52,54-29-32-17-7-2-8-18-32)55-30-33-19-9-3-10-20-33/h1-25,38,41,50H,26-30H2/t38-,41+/m0/s1
  • InChiKey: BNVKFWHUIDBGAU-ZSFNYQMMSA-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 0.0027 0.0189 0.0189
Echinococcus multilocularis polycomb protein SCMH1 0.0044 0.0544 0.0544
Trypanosoma brucei unspecified product 0.0018 0 0.5
Loa Loa (eye worm) TK protein kinase 0.0494 1 1
Onchocerca volvulus 0.0044 0.0544 1
Loa Loa (eye worm) PHD-finger family protein 0.0019 0.0026 0.0026
Toxoplasma gondii PHD-finger domain-containing protein 0.0027 0.0189 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0032 0.0306 0.0306
Loa Loa (eye worm) MBCTL1 0.005 0.0671 0.0671
Loa Loa (eye worm) hypothetical protein 0.005 0.0671 0.0671
Echinococcus multilocularis jumonji domain containing protein 0.0037 0.0408 0.0408
Loa Loa (eye worm) hypothetical protein 0.0026 0.0166 0.0166
Schistosoma mansoni sex comb on midleg homolog 0.0044 0.0544 0.1049
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0 0.5
Brugia malayi PHD-finger family protein 0.0027 0.0189 0.0189
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0343 0.0343
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.005 0.0671 0.0671
Schistosoma mansoni jumonji domain containing protein 0.0069 0.1084 0.209
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0027 0.0189 0.0364
Trichomonas vaginalis DNA polymerase eta, putative 0.0018 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0343 0.0661
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.005 0.0671 0.0671
Plasmodium falciparum phd finger protein, putative 0.0027 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0986 0.0986
Schistosoma mansoni hypothetical protein 0.0027 0.0189 0.0364
Echinococcus granulosus PHD finger protein rhinoceros 0.0027 0.0189 0.0189
Loa Loa (eye worm) PHD-finger family protein 0.0027 0.0189 0.0189
Echinococcus granulosus jumonji domain containing protein 0.0037 0.0408 0.0408
Mycobacterium tuberculosis Conserved hypothetical protein 0.0018 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.005 0.005
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0172 0.3233 0.3233
Leishmania major DNA polymerase kappa, putative 0.0018 0 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0021 0.0062 0.0062
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0018 0 0.5
Brugia malayi Bromodomain containing protein 0.0068 0.1068 0.1068
Giardia lamblia PHD finger protein 15 0.0027 0.0189 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0044 0.0544 1
Echinococcus granulosus roundabout 2 0.0026 0.0166 0.0166
Brugia malayi mbt repeat family protein 0.0044 0.0544 0.0544
Brugia malayi Fibronectin type III domain containing protein 0.0026 0.0166 0.0166
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0018 0 0.5
Echinococcus multilocularis zinc finger protein 0.0018 0.0005 0.0005
Schistosoma mansoni bromodomain containing protein 0.0058 0.0843 0.1625
Loa Loa (eye worm) hypothetical protein 0.0046 0.0588 0.0588
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0 0.5
Schistosoma mansoni nephrin 0.0026 0.0166 0.032
Loa Loa (eye worm) hypothetical protein 0.0037 0.0411 0.0411
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0 0.5
Brugia malayi Bromodomain containing protein 0.0029 0.0234 0.0234
Brugia malayi Immunoglobulin I-set domain containing protein 0.0026 0.0166 0.0166
Schistosoma mansoni zinc finger protein 0.0018 0.0005 0.001
Trypanosoma cruzi DNA polymerase eta, putative 0.0018 0 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0044 0.0544 0.1049
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0026 0.0166 0.0166
Echinococcus multilocularis PHD finger protein rhinoceros 0.0027 0.0189 0.0189
Echinococcus granulosus polycomb protein SCMH1 0.0044 0.0544 0.0544
Schistosoma mansoni hypothetical protein 0.0019 0.0026 0.0049
Echinococcus granulosus tyrosine protein kinase 0.0494 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.005 0.0671 0.0671
Loa Loa (eye worm) mbt repeat family protein 0.0044 0.0544 0.0544
Schistosoma mansoni cell adhesion molecule 0.0026 0.0166 0.032
Brugia malayi Bromodomain containing protein 0.0035 0.0364 0.0364
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0018 0 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0044 0.0544 0.0544
Schistosoma mansoni hypothetical protein 0.0265 0.5188 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0366 0.0366
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0027 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0544 0.0544
Trypanosoma brucei DNA polymerase IV, putative 0.0018 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0343 0.0661
Trypanosoma cruzi DNA polymerase kappa, putative 0.0018 0 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0055 0.0774 0.0774
Leishmania major DNA polymerase eta, putative 0.0018 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0087 0.146 0.146
Loa Loa (eye worm) jmjC domain-containing protein 0.0055 0.0784 0.0784
Echinococcus granulosus zinc finger protein 0.0018 0.0005 0.0005
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0044 0.0544 0.1049
Echinococcus multilocularis peregrin 0.0029 0.0234 0.0234
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0087 0.146 0.146
Echinococcus multilocularis tyrosine protein kinase 0.0494 1 1
Plasmodium vivax hypothetical protein, conserved 0.0027 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.049 0.9909 0.9909
Echinococcus multilocularis roundabout 2 0.0026 0.0166 0.0166
Mycobacterium ulcerans DNA polymerase IV 0.0018 0 0.5
Brugia malayi mbt repeat family protein 0.0044 0.0544 0.0544
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0021 0.0062 0.0062
Entamoeba histolytica deoxycytidyl transferase, putative 0.0018 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0018 0 0.5
Echinococcus granulosus peregrin 0.0029 0.0234 0.0234
Brugia malayi hypothetical protein 0.0026 0.0166 0.0166
Brugia malayi jmjC domain containing protein 0.0034 0.0343 0.0343
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0055 0.0774 0.0774
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0033 0.0319 0.0319
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.005 0.0671 0.0671
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0172 0.3233 0.3233
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0033 0.0319 0.0319
Echinococcus granulosus SAM and MBT domain containing protein 0.0044 0.0544 0.0544
Brugia malayi jmjC domain containing protein 0.0087 0.146 0.146
Schistosoma mansoni myelin transcription factor 1 myt1 0.005 0.0671 0.1293
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0021 0.0062 0.012
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0166 0.0166
Echinococcus multilocularis histone acetyltransferase MYST2 0.005 0.0671 0.0671
Loa Loa (eye worm) hypothetical protein 0.0039 0.0448 0.0448
Brugia malayi PHD-finger family protein 0.0023 0.0108 0.0108
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0343 0.0343

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.7 uM Cytostatic activity against human CEM cells assessed as inhibition of proliferation after 72 hrs by Coulter cell counting method ChEMBL. 24906510
IC50 (functional) = 4.7 uM Cytostatic activity against mouse L1210 cells assessed as inhibition of proliferation after 48 hrs by Coulter cell counting method ChEMBL. 24906510

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24906510
Mus musculus ChEMBL23 24906510

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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