Detailed information for compound 325640

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 640.747 | Formula: C36H41FN6O4
  • H donors: 1 H acceptors: 2 LogP: 5.33 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)n1c(nc2c(c1=O)cccc2)C(N(c1ccc(cc1OCC1CC1)OCC1CC1)C(=O)Nc1ccc(cc1)F)C
  • InChi: 1S/C36H41FN6O4/c1-24(34-39-31-6-4-3-5-30(31)35(44)43(34)41-19-17-40(2)18-20-41)42(36(45)38-28-13-11-27(37)12-14-28)32-16-15-29(46-22-25-7-8-25)21-33(32)47-23-26-9-10-26/h3-6,11-16,21,24-26H,7-10,17-20,22-23H2,1-2H3,(H,38,45)
  • InChiKey: XYIBSLIRPZZEBK-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
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.05 0.0546
Loa Loa (eye worm) hypothetical protein 0.004 0.5275 0.6322
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3449 0.3905
Echinococcus multilocularis cpg binding protein 0.0036 0.4619 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0028 0.3449 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.3449 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.2223 0.6071
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0028 0.3449 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.5275 0.6322
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0021 0.2394 0.6421
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0.05 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0819 0.0422
Schistosoma mansoni acetyl-CoA synthetase 0.0008 0.05 0.05
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.2223 0.6071
Loa Loa (eye worm) hypothetical protein 0.0021 0.2394 0.2507
Loa Loa (eye worm) hypothetical protein 0.0059 0.8052 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.3767
Brugia malayi CXXC zinc finger family protein 0.0034 0.4331 0.5073
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.4331 0.5073
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.05 0.0546
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0.05 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.2394 0.2507
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0531 0.0531
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.3449 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.05 0.0546
Entamoeba histolytica acyl-coA synthetase, putative 0.0028 0.3449 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.05 0.0546
Loa Loa (eye worm) hypothetical protein 0.0028 0.3449 0.3905
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.3449 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.3449 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.2394 0.2507
Schistosoma mansoni cpg binding protein 0.0036 0.4619 0.4619
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3449 0.3905
Mycobacterium ulcerans hypothetical protein 0.0028 0.3449 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.8052 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.3449 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.2394 0.6617
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.2055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.2223 0.6071
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.05 0.0546
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.05 0.0546
Onchocerca volvulus 0.0034 0.4331 1
Schistosoma mansoni cpg binding protein 0.0034 0.4331 0.4331
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.05 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0028 0.3449 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0028 0.3449 1
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.3767
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.8052 1
Schistosoma mansoni cpg binding protein 0.0036 0.4619 0.4619
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0531 0.0074
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.2055
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0028 0.3449 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.3767
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0008 0.05 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0839 0.0822
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0008 0.05 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.3767
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.3449 1
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.2394 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.05 0.0546
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.05 0.0546
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0531 0.0074
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.05 1
Loa Loa (eye worm) histone methyltransferase 0.001 0.0839 0.0449
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.3767
Loa Loa (eye worm) hypothetical protein 0.0021 0.2394 0.2507
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.2394 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.8052 1
Echinococcus granulosus cpg binding protein 0.0036 0.4619 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0531 0.0074
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0028 0.3449 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.2394 1
Schistosoma mansoni hypothetical protein 0.004 0.5275 0.5275
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0008 0.05 0.5
Onchocerca volvulus 0.0028 0.3449 0.7697
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.2055
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0839 0.0822
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.2055
Loa Loa (eye worm) hypothetical protein 0.0028 0.3449 0.3905
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.05 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0028 0.3449 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0028 0.3449 1
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0531 0.0074
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0008 0.05 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.3449 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.2394 0.2507
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3449 0.3905
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.05 0.0546
Loa Loa (eye worm) hypothetical protein 0.0028 0.3449 0.3905
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.002 0.2223 0.6071
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.3767
Mycobacterium ulcerans acyl-CoA synthetase 0.0028 0.3449 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.8854 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.05 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 In vitro minimum inhibitory concentration of the compound against Candida albicans ChEMBL. 15380214
MIC (functional) = 32 ug ml-1 In vitro minimum inhibitory concentration of the compound against Candida albicans ChEMBL. 15380214
MPC8 (functional) = 2 ug ml-1 In vitro minimum potentiation concentration to achieve an 8-fold reduction in fluconazole MIC against Candida glabrata strain YEM19 (over-expressing both CgDR1 and CgDR2) ChEMBL. 15380214
MPC8 (functional) = 4 ug ml-1 In vitro minimum potentiation concentration to achieve an 8-fold reduction in fluconazole MIC against Candida albicans strain YEM15 (over-expressing both CDR1 and CDR2) ChEMBL. 15380214
MPC8 (functional) = 4 ug ml-1 In vitro minimum potentiation concentration to achieve an 8-fold reduction in fluconazole MIC against Candida albicans strain YEM15 (over-expressing both CDR1 and CDR2) ChEMBL. 15380214

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

1 literature reference was collected for this gene.

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