Detailed information for compound 1775338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 737.753 | Formula: C39H52IN3O3
  • H donors: 0 H acceptors: 4 LogP: 8.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Ic1ccc(cc1)n1nnc(c1)COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C
  • InChi: 1S/C39H52IN3O3/c1-24-14-19-39(34(45)46-23-27-22-43(42-41-27)28-10-8-26(40)9-11-28)21-20-37(6)29(33(39)25(24)2)12-13-31-36(5)17-16-32(44)35(3,4)30(36)15-18-38(31,37)7/h8-12,22,24-25,30-31,33H,13-21,23H2,1-7H3/t24-,25+,30+,31-,33+,36+,37-,38-,39+/m1/s1
  • InChiKey: BIHWPQSYDINXJL-JBVVLUOHSA-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
Brugia malayi mbt repeat family protein 0.0046 0.016 0.4479
Echinococcus multilocularis polycomb protein SCMH1 0.0046 0.016 0.016
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0093 0.0356 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0172 0.4815
Leishmania major hypothetical protein, conserved 0.0093 0.0356 1
Schistosoma mansoni diacylglycerol kinase theta 0.0093 0.0356 0.0356
Schistosoma mansoni hypothetical protein 0.0282 0.115 0.115
Mycobacterium ulcerans diacylglycerol kinase 0.0093 0.0356 0.0356
Onchocerca volvulus 0.0093 0.0356 1
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0093 0.0356 0.0356
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0002 0.0002
Onchocerca volvulus Ceramide kinase 1 homolog 0.0093 0.0356 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0093 0.0356 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0031 0.0029
Loa Loa (eye worm) MBCTL1 0.0053 0.0187 0.0186
Brugia malayi jmjC domain containing protein 0.0015 0.0029 0.0795
Trichomonas vaginalis bmru protein, putative 0.0093 0.0356 1
Schistosoma mansoni hypothetical protein 0.0016 0.0031 0.0031
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0093 0.0356 0.0356
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0029 0.0028
Echinococcus multilocularis phd:f box containing protein 0.0015 0.0029 0.0029
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0093 0.0356 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0206 0.0206
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0093 0.0356 0.0356
Echinococcus multilocularis ceramide kinase 0.0093 0.0356 0.0356
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0187 0.0187
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0093 0.0356 1
Brugia malayi diacylglycerol kinase 0.0093 0.0356 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.016 0.016
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0187 0.0187
Echinococcus granulosus dnaJ subfamily B 0.0397 0.1636 0.1636
Leishmania major diacylglycerol kinase-like protein 0.0093 0.0356 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0183 0.0733 0.0733
Echinococcus multilocularis dnaJ subfamily B 0.0397 0.1636 0.1636
Schistosoma mansoni cpg binding protein 0.0029 0.0089 0.0089
Brugia malayi jmjC domain containing protein 0.0015 0.0029 0.0795
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0017 0.0036 0.0036
Brugia malayi Ceramide kinase 0.0093 0.0356 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0206 0.0206
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0214 0.0214
Trypanosoma brucei diacylglycerol kinase, putative 0.0093 0.0356 1
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0093 0.0356 0.0356
Trichomonas vaginalis diacylglycerol kinase, putative 0.0093 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0172 0.0171
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0093 0.0356 0.0355
Schistosoma mansoni hypothetical protein 0.0397 0.1636 0.1636
Onchocerca volvulus 0.0046 0.016 0.2835
Schistosoma mansoni cpg binding protein 0.0028 0.0083 0.0083
Echinococcus granulosus cpg binding protein 0.0029 0.0089 0.0089
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0212 0.0211
Schistosoma mansoni hypothetical protein 0.0016 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0046 0.016 0.0159
Loa Loa (eye worm) hypothetical protein 0.0093 0.0356 0.0355
Loa Loa (eye worm) hypothetical protein 0.0053 0.0187 0.0186
Loa Loa (eye worm) hypothetical protein 0.0015 0.0029 0.0028
Echinococcus multilocularis GPCR, family 2 0.0016 0.0031 0.0031
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0183 0.0733 0.0733
Mycobacterium tuberculosis Diacylglycerol kinase 0.0093 0.0356 0.0356
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0172 0.4815
Echinococcus multilocularis lysine specific demethylase 6a 0.0015 0.0029 0.0029
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0187 0.0187
Plasmodium falciparum diacylglycerol kinase, putative 0.0093 0.0356 1
Leishmania major diacylglycerol kinase, putative 0.0093 0.0356 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0093 0.0356 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0107 0.2972
Brugia malayi jmjC domain containing protein 0.0015 0.0029 0.0795
Schistosoma mansoni sphingosine kinase A B 0.2385 1 1
Schistosoma mansoni jumonji domain containing protein 0.0015 0.0029 0.0029
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0031 0.0834
Toxoplasma gondii diacylglycerol kinase, putative 0.0093 0.0356 1
Mycobacterium tuberculosis Conserved protein 0.2385 1 1
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0093 0.0356 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0017 0.0036 0.0036
Echinococcus granulosus GPCR family 2 0.0016 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.2385 1 1
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0093 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0029 0.0028
Trypanosoma brucei hypothetical protein, conserved 0.0093 0.0356 1
Schistosoma mansoni hypothetical protein 0.0034 0.0107 0.0107
Trypanosoma cruzi Sphingosine kinase 0.0093 0.0356 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0172 0.0171
Leishmania major sphingosine kinase A, B, putative 0.0093 0.0356 1
Brugia malayi mbt repeat family protein 0.0046 0.016 0.4479
Echinococcus multilocularis Diacylglycerol kinase theta 0.0093 0.0356 0.0356
Schistosoma mansoni protein phosphatase 2C 0.0015 0.0029 0.0029
Treponema pallidum bacterioferrin (TpF1) 0.0008 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0031 0.0031
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0002 0.0002
Mycobacterium ulcerans hypothetical protein 0.2385 1 1
Echinococcus granulosus jumonji domain containing 1A 0.0015 0.0029 0.0029
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.016 0.0159
Trichomonas vaginalis bmru protein, putative 0.0093 0.0356 1
Trichomonas vaginalis sphingosine kinase, putative 0.0093 0.0356 1
Brugia malayi diacylglycerol kinase 0.0093 0.0356 1
Brugia malayi Eye-specific diacylglycerol kinase 0.0093 0.0356 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0015 0.0029 0.0029
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0031 0.0031
Trichomonas vaginalis sphingosine kinase, putative 0.0093 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0029 0.0028
Schistosoma mansoni diacylglycerol kinase theta 0.0093 0.0356 0.0356
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0187 0.0187
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0212 0.0212
Brugia malayi hypothetical protein 0.0093 0.0356 1
Echinococcus granulosus lysine specific demethylase 6a 0.0015 0.0029 0.0029
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0029 0.0028
Echinococcus granulosus Diacylglycerol kinase theta 0.0093 0.0356 0.0356
Schistosoma mansoni hypothetical protein 0.0016 0.0031 0.0031
Brugia malayi Diacylglycerol kinase protein 2 0.0093 0.0356 1
Echinococcus multilocularis sphingosine kinase 1 0.2385 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0031 0.0834
Echinococcus multilocularis cpg binding protein 0.0029 0.0089 0.0089
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.016 0.016
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0093 0.0356 0.0356
Schistosoma mansoni phd/f-box containing protein 0.0015 0.0029 0.0029
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0093 0.0356 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0029 0.0028
Loa Loa (eye worm) hypothetical protein 0.0034 0.0107 0.0105
Echinococcus granulosus polycomb protein SCMH1 0.0046 0.016 0.016
Loa Loa (eye worm) diacylglycerol kinase 2 0.0093 0.0356 0.0355
Trichomonas vaginalis diacylglycerol kinase, putative 0.0093 0.0356 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0031 0.0031
Plasmodium vivax diacylglycerol kinase, putative 0.0093 0.0356 1
Schistosoma mansoni sex comb on midleg homolog 0.0046 0.016 0.016
Brugia malayi jmjC domain containing protein 0.0015 0.0029 0.0795
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0188 0.4841
Loa Loa (eye worm) hypothetical protein 0.0093 0.0356 0.0355
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0187 0.0187
Echinococcus multilocularis jumonji domain containing 1A 0.0015 0.0029 0.0029
Schistosoma mansoni hypothetical protein 0.0093 0.0356 0.0356
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.016 0.016
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0206 0.0206
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0031 0.0031
Brugia malayi jmjC domain containing protein 0.0057 0.0206 0.5758
Echinococcus granulosus ceramide kinase 0.0093 0.0356 0.0356
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.016 0.016
Loa Loa (eye worm) ceramide kinase 0.0093 0.0356 0.0355
Echinococcus granulosus phd:f box containing protein 0.0015 0.0029 0.0029
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.016 0.2835
Trichomonas vaginalis conserved hypothetical protein 0.0093 0.0356 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0206 0.0206
Brugia malayi jmjC domain containing protein 0.0059 0.0212 0.5947
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0093 0.0356 1
Plasmodium vivax diacylglycerol kinase, putative 0.0093 0.0356 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0212 0.0212
Schistosoma mansoni phosphatidylserine receptor 0.0015 0.0029 0.0029
Trypanosoma brucei Sphingosine kinase 0.0093 0.0356 1
Entamoeba histolytica hypothetical protein, conserved 0.2385 1 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0093 0.0356 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0187 0.5239
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0093 0.0356 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0083 0.0081
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0015 0.0029 0.0029
Schistosoma mansoni sphingoid long chain base kinase 0.2385 1 1
Leishmania major hypothetical protein, conserved 0.0093 0.0356 1
Echinococcus granulosus JmjC domain containing protein 4 0.0015 0.0029 0.0029
Brugia malayi CXXC zinc finger family protein 0.0028 0.0083 0.2295
Schistosoma mansoni cpg binding protein 0.0029 0.0089 0.0089
Echinococcus granulosus Diacylglycerol kinase zeta 0.0093 0.0356 0.0356
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0031 0.0031
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0016 0.0031 0.0029
Trypanosoma cruzi Sphingosine kinase 0.0093 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0356 0.0355
Trypanosoma cruzi hypothetical protein, conserved 0.0093 0.0356 1
Trypanosoma cruzi diacylglycerol kinase, putative 0.0093 0.0356 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 82 % Growth inhibition of human MCF7 cells assessed as dead cells at 50 uM after 48 hrs by sulforhodamine-B assay relative to control ChEMBL. 23811086

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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