Detailed information for compound 518465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.49 | Formula: C28H22FN3O4
  • H donors: 1 H acceptors: 4 LogP: 2.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(O)CC(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/c1cccc(c1)F
  • InChi: 1S/C28H22FN3O4/c1-2-28(35)12-25(33)36-15-21-22(28)11-24-26-20(14-32(24)27(21)34)19(18-8-3-4-9-23(18)31-26)13-30-17-7-5-6-16(29)10-17/h3-11,13,35H,2,12,14-15H2,1H3/b30-13+
  • InChiKey: RIQKFTQQGWUSTB-VVEOGCPPSA-N  

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
Giardia lamblia CDC72 0.0194 0.2014 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0141 0.1426 0.6841
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0141 0.1426 0.6841
Trypanosoma brucei N-myristoyltransferase 0.0194 0.2014 1
Brugia malayi N-myristoyltransferase 2 0.0194 0.2014 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0026 0.0152 0.0755
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0194 0.2014 0.5
Brugia malayi TAZ zinc finger family protein 0.0099 0.0962 0.4774
Leishmania major N-myristoyl transferase, putative 0.0194 0.2014 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0194 0.2014 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0194 0.2014 0.5
Brugia malayi Choline O-acetyltransferase 0.0026 0.0152 0.0755
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0141 0.1426 0.6841
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0026 0.0152 0.0755
Echinococcus multilocularis CREB binding protein 0.0016 0.0045 0.0226
Schistosoma mansoni CREB-binding protein 2 0.0099 0.0962 0.4774
Schistosoma mansoni N-myristoyltransferase 0.0194 0.2014 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0026 0.0152 0.0755
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0026 0.0152 0.0755
Trichomonas vaginalis N-myristoyl transferase, putative 0.0128 0.1277 0.6342
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0026 0.0152 0.0755
Echinococcus multilocularis CREB binding protein 0.0068 0.0617 0.3064
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0194 0.2014 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0141 0.1426 0.7079
Onchocerca volvulus 0.0026 0.0152 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0026 0.0152 0.0755
Echinococcus granulosus CREB binding protein 0.0016 0.0045 0.0226
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0141 0.1426 0.7079
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0141 0.1426 0.7079
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0026 0.0152 0.0755
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0917 1 0.5
Echinococcus granulosus CREB binding protein 0.0099 0.0962 0.4774
Loa Loa (eye worm) N-myristoyltransferase 2 0.0194 0.2014 1
Onchocerca volvulus 0.0026 0.0152 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0194 0.2014 1
Mycobacterium ulcerans naphthoate synthase 0.0917 1 0.5
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0099 0.0962 0.4774
Brugia malayi Choline O-acetyltransferase 0.0026 0.0152 0.0755
Echinococcus granulosus CREB binding protein 0.0061 0.0542 0.2689
Schistosoma mansoni choline o-acyltransferase 0.0026 0.0152 0.0755
Onchocerca volvulus 0.0026 0.0152 0.5
Echinococcus granulosus CREB binding protein 0.0016 0.0045 0.0226
Trypanosoma brucei N-myristoyl transferase, putative 0.0194 0.2014 1
Onchocerca volvulus 0.0026 0.0152 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.038 0.1888
Echinococcus granulosus choline O acetyltransferase 0.0026 0.0152 0.0755
Echinococcus multilocularis CREB binding protein 0.0016 0.0045 0.0226
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.1426 0.7079
Loa Loa (eye worm) CBP-B 0.0069 0.0627 0.3112
Schistosoma mansoni choline o-acyltransferase 0.0026 0.0152 0.0755
Trypanosoma cruzi N-myristoyl transferase, putative 0.0194 0.2014 1
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0194 0.2014 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0194 0.2014 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0152 0.0755
Echinococcus multilocularis CREB binding protein 0.0016 0.0045 0.0226
Echinococcus multilocularis choline O acetyltransferase 0.0026 0.0152 0.0755

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.0969 Antitumor activity against human A549 cells after 4 hrs by MTT assay ChEMBL. 18207748
IC50 (functional) = 0.0008 uM Antitumor activity against human A549 cells after 4 hrs by MTT assay ChEMBL. 18207748
IC50 (functional) = 0.0008 uM Antitumor activity against human A549 cells after 4 hrs by MTT assay ChEMBL. 18207748
IC50 (functional) = 0.014 uM Antitumor activity against human LOVO cells after 4 hrs by MTT assay ChEMBL. 18207748
IC50 (functional) = 0.014 uM Antitumor activity against human LOVO cells after 4 hrs by MTT assay ChEMBL. 18207748
IC50 (functional) = 9.245 uM Antitumor activity against human MCF7 cells after 4 hrs by MTT assay ChEMBL. 18207748
IC50 (functional) = 9.245 uM Antitumor activity against human MCF7 cells after 4 hrs by MTT assay ChEMBL. 18207748
Log IC50 (functional) = 3.0969 Antitumor activity against human A549 cells after 4 hrs by MTT assay ChEMBL. 18207748

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18207748

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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