Detailed information for compound 1806157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.045 | Formula: C30H31ClN4O4
  • H donors: 2 H acceptors: 3 LogP: 6.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C1=C(N)N(Nc2ccccc2)C2=C(C1c1cc3cc(OC)ccc3nc1Cl)C(=O)CC(C2)(C)C
  • InChi: 1S/C30H31ClN4O4/c1-5-39-29(37)26-24(20-14-17-13-19(38-4)11-12-21(17)33-27(20)31)25-22(15-30(2,3)16-23(25)36)35(28(26)32)34-18-9-7-6-8-10-18/h6-14,24,34H,5,15-16,32H2,1-4H3
  • InChiKey: YTBMJQNXKMVMMD-UHFFFAOYSA-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
Plasmodium vivax diacylglycerol kinase, putative 0.0056 0.0294 0.5
Echinococcus multilocularis sphingosine kinase 1 0.1426 1 1
Echinococcus multilocularis Diacylglycerol kinase theta 0.0056 0.0294 0.0247
Loa Loa (eye worm) hypothetical protein 0.0028 0.0096 0.0048
Trypanosoma brucei hypothetical protein, conserved 0.0056 0.0294 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0056 0.0294 0.5
Schistosoma mansoni diacylglycerol kinase theta 0.0056 0.0294 0.0294
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0021 0.0048 0.0048
Trypanosoma brucei diacylglycerol kinase, putative 0.0056 0.0294 0.5
Trypanosoma brucei Sphingosine kinase 0.0056 0.0294 0.5
Leishmania major sphingosine kinase A, B, putative 0.0056 0.0294 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0056 0.0294 0.5
Echinococcus multilocularis roundabout 2 0.0033 0.0134 0.0086
Loa Loa (eye worm) hypothetical protein 0.1426 1 1
Brugia malayi hypothetical protein 0.0056 0.0294 0.1096
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0056 0.0294 0.5
Leishmania major hypothetical protein, conserved 0.0056 0.0294 0.5
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0056 0.0294 0.0294
Trichomonas vaginalis sphingosine kinase, putative 0.0056 0.0294 0.5
Echinococcus multilocularis neuroglian 0.0026 0.0086 0.0038
Entamoeba histolytica hypothetical protein, conserved 0.1426 1 1
Echinococcus granulosus ceramide kinase 0.0056 0.0294 0.0247
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0056 0.0294 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0056 0.0294 0.5
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0056 0.0294 0.5
Schistosoma mansoni nephrin 0.0026 0.0086 0.0086
Brugia malayi diacylglycerol kinase 0.0056 0.0294 0.1096
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0021 0.0048 0.0048
Schistosoma mansoni diacylglycerol kinase theta 0.0056 0.0294 0.0294
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0056 0.0294 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0338 0.2294 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0056 0.0294 0.5
Echinococcus granulosus Diacylglycerol kinase theta 0.0056 0.0294 0.0247
Trypanosoma cruzi diacylglycerol kinase, putative 0.0056 0.0294 0.5
Schistosoma mansoni vesicular amine transporter 0.0021 0.0048 0.0048
Echinococcus granulosus neuroglian 0.0026 0.0086 0.0038
Schistosoma mansoni hypothetical protein 0.0056 0.0294 0.0294
Loa Loa (eye worm) ceramide kinase 0.0056 0.0294 0.0247
Trypanosoma cruzi diacylglycerol kinase, putative 0.0056 0.0294 0.5
Trichomonas vaginalis bmru protein, putative 0.0056 0.0294 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0294 0.0247
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0056 0.0294 0.0247
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0028 0.0096 0.0048
Loa Loa (eye worm) hypothetical protein 0.0033 0.0134 0.0086
Trypanosoma cruzi Sphingosine kinase 0.0056 0.0294 0.5
Echinococcus multilocularis ceramide kinase 0.0056 0.0294 0.0247
Schistosoma mansoni sphingosine kinase A B 0.1426 1 1
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0056 0.0294 0.0247
Brugia malayi Diacylglycerol kinase protein 2 0.0056 0.0294 0.1096
Echinococcus granulosus twitchin 0.0026 0.0086 0.0038
Trichomonas vaginalis sphingosine kinase, putative 0.0056 0.0294 0.5
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0056 0.0294 0.0247
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0056 0.0294 0.5
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0056 0.0294 0.0294
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0338 0.2294 0.2256
Schistosoma mansoni sphingoid long chain base kinase 0.1426 1 1
Brugia malayi Eye-specific diacylglycerol kinase 0.0056 0.0294 0.1096
Leishmania major hypothetical protein, conserved 0.0056 0.0294 0.5
Echinococcus granulosus Diacylglycerol kinase zeta 0.0056 0.0294 0.0247
Loa Loa (eye worm) hypothetical protein 0.0033 0.0134 0.0086
Leishmania major diacylglycerol kinase, putative 0.0056 0.0294 0.5
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0056 0.0294 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0316 0.2136 1
Trichomonas vaginalis bmru protein, putative 0.0056 0.0294 0.5
Leishmania major diacylglycerol kinase-like protein 0.0056 0.0294 0.5
Schistosoma mansoni cell adhesion molecule 0.0028 0.0096 0.0096
Echinococcus granulosus roundabout 2 0.0033 0.0134 0.0086
Mycobacterium tuberculosis Conserved protein 0.1426 1 1
Mycobacterium ulcerans hypothetical protein 0.1426 1 1
Loa Loa (eye worm) diacylglycerol kinase 2 0.0056 0.0294 0.0247
Onchocerca volvulus 0.0308 0.2085 0.9723
Toxoplasma gondii diacylglycerol kinase, putative 0.0056 0.0294 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0294 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0294 0.0247
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0056 0.0294 0.5
Trypanosoma cruzi Sphingosine kinase 0.0056 0.0294 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0056 0.0294 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0294 0.0247
Brugia malayi diacylglycerol kinase 0.0056 0.0294 0.1096
Trichomonas vaginalis diacylglycerol kinase, putative 0.0056 0.0294 0.5
Brugia malayi Ceramide kinase 0.0056 0.0294 0.1096
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0056 0.0294 0.5
Plasmodium falciparum diacylglycerol kinase, putative 0.0056 0.0294 0.5
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0056 0.0294 0.0247

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 250 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method ChEMBL. No reference
MIC (functional) > 1000 ug ml-1 Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method ChEMBL. No reference

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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