Detailed information for compound 1264412

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.542 | Formula: C24H33FN4O3
  • H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCNC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3N1CCN(CC1)C)F
  • InChi: 1S/C24H33FN4O3/c1-4-5-6-7-8-26-24(31)18-14-29-16(2)15-32-23-20(29)17(22(18)30)13-19(25)21(23)28-11-9-27(3)10-12-28/h13-14,16H,4-12,15H2,1-3H3,(H,26,31)/t16-/m0/s1
  • InChiKey: ADXAZLWYWVNMDQ-INIZCTEOSA-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
Onchocerca volvulus Tyrosine kinase homolog 0.0159 0.012 0.0035
Brugia malayi Choline O-acetyltransferase 0.145 0.1204 0.1176
Schistosoma mansoni tyrosine kinase 0.009 0.0062 0.026
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.6146 0.5149 1
Echinococcus multilocularis insulin receptor 0.0054 0.0032 0.0062
Schistosoma mansoni tyrosine kinase 0.0089 0.0061 0.0246
Schistosoma mansoni choline o-acyltransferase 0.145 0.1204 1
Onchocerca volvulus 0.145 0.1204 1
Schistosoma mansoni choline o-acyltransferase 0.145 0.1204 1
Echinococcus granulosus epidermal growth factor receptor 0.009 0.0062 0.0121
Loa Loa (eye worm) hypothetical protein 1.1922 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0168 0.0127 0.0127
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.2738 0.2286 0.4439
Loa Loa (eye worm) TK/INSR protein kinase 0.0054 0.0032 0.0032
Brugia malayi Choline O-acetyltransferase 0.145 0.1204 0.1176
Echinococcus multilocularis epidermal growth factor receptor 0.009 0.0062 0.0121
Onchocerca volvulus 0.145 0.1204 1
Echinococcus granulosus insulin receptor 0.0054 0.0032 0.0062
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.6146 0.5149 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0054 0.0032 0.0062
Schistosoma mansoni tyrosine kinase 0.009 0.0062 0.026
Onchocerca volvulus 0.145 0.1204 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.017 0.0129 0.0129
Schistosoma mansoni tyrosine kinase 0.0089 0.0061 0.0246
Loa Loa (eye worm) choline O-acetyltransferase 0.145 0.1204 0.1204
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.2738 0.2286 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.2738 0.2286 0.2741
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.6146 0.5149 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.2738 0.2286 0.4439
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.6146 0.5149 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.6146 0.5149 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0054 0.0032 0.0062
Brugia malayi Furin-like cysteine rich region family protein 0.0168 0.0127 0.0096
Echinococcus granulosus epidermal growth factor receptor 0.0168 0.0127 0.0247
Leishmania major carnitine palmitoyltransferase-like protein 0.2738 0.2286 0.2741
Loa Loa (eye worm) hypothetical protein 0.145 0.1204 0.1204
Echinococcus granulosus choline O acetyltransferase 0.145 0.1204 0.2339
Echinococcus multilocularis epidermal growth factor receptor 0.0168 0.0127 0.0247
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.145 0.1204 0.1204
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.2738 0.2286 0.2286
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.145 0.1204 0.1176
Onchocerca volvulus 0.145 0.1204 1
Schistosoma mansoni tyrosine kinase 0.0089 0.0061 0.0246
Brugia malayi Immunoglobulin I-set domain containing protein 0.017 0.0129 0.0098
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.2738 0.2286 0.2261
Schistosoma mansoni tyrosine kinase 0.0168 0.0127 0.0812
Echinococcus multilocularis 0.0052 0.003 0.0057
Echinococcus multilocularis choline O acetyltransferase 0.145 0.1204 0.2339
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.009 0.0062 0.0121

Activities

Activity type Activity value Assay description Source Reference
GI (functional) Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 0.1 uM after 6 days by MTT colorimetric microassay ChEMBL. 22036229
IC50 (functional) = 5 uM Anticancer activity against human LoVo cells after 5 days by MTT assay ChEMBL. 21067931
IC50 (functional) = 6 uM Anticancer activity against human A549 after 5 days by MTT assay ChEMBL. 21067931
IC50 (functional) = 12 uM Anticancer activity against human PC3 after 5 days by MTT assay ChEMBL. 21067931
IC50 (functional) = 16 uM Anticancer activity against human MCF7 after 5 days by MTT assay ChEMBL. 21067931
MBC (functional) = 500 uM Antimicrobial activity against Escherichia coli CIP 53126 after 18 to 24 hrs by broth microdilution method ChEMBL. 22036229
MIC (functional) = 125 uM Antimicrobial activity against Escherichia coli CIP 53126 after 18 to 24 hrs by broth microdilution method ChEMBL. 22036229

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21067931

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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