Detailed information for compound 1527190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.445 | Formula: C21H25FN4O5
  • H donors: 2 H acceptors: 3 LogP: 0.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCO/N=C/1\CN(CCC1(C)N)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C
  • InChi: 1S/C21H25FN4O5/c1-4-31-24-15-9-25(6-5-21(15,3)23)17-14(22)7-12-16-19(17)30-10-11(2)26(16)8-13(18(12)27)20(28)29/h7-8,11H,4-6,9-10,23H2,1-3H3,(H,28,29)/b24-15+/t11-,21?/m0/s1
  • InChiKey: MTNRFPRGZSJOKQ-JWHDLFAUSA-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
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0128 0.3443 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0128 0.3443 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0128 0.3443 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0128 0.3443 0.5
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0128 0.3443 0.5
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0128 0.3443 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0128 0.3443 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0214 1 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0128 0.3443 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0084 0 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0214 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0084 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0084 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0128 0.3443 0.5
Loa Loa (eye worm) hypothetical protein 0.0193 0.8395 0.7552
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0128 0.3443 0.5
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0128 0.3443 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0128 0.3443 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0084 0 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 Antibacterial activity against 10'4 CFU Escherichia coli ATCC 25922 after 18 hrs by CLSI agar dilution method ChEMBL. 21481984
MIC (functional) = 64 ug ml-1 Antibacterial activity against 10'4 CFU Escherichia coli 08-21 after 18 hrs by CLSI agar dilution method ChEMBL. 21481984

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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