Detailed information for compound 1444419

Basic information

Technical information
  • TDR Targets ID: 1444419
  • Name: C694-0060
  • MW: 541.978 | Formula: C26H21ClFN3O5S
  • H donors: 0 H acceptors: 4 LogP: 4.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCc2c(C1)sc1c2c(=O)n(c(=O)n1CC(=O)c1ccc(cc1)F)c1ccc(cc1)Cl
  • InChi: 1S/C26H21ClFN3O5S/c1-2-36-26(35)29-12-11-19-21(14-29)37-24-22(19)23(33)31(18-9-5-16(27)6-10-18)25(34)30(24)13-20(32)15-3-7-17(28)8-4-15/h3-10H,2,11-14H2,1H3
  • InChiKey: MMMBXZOTSWAAIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NCGC00111853-01

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
Entamoeba histolytica hypothetical protein 0.0035 0.0282 1
Schistosoma mansoni thyroid hormone receptor 0.0132 0.1813 0.1606
Loa Loa (eye worm) hypothetical protein 0.0183 0.2619 0.2608
Schistosoma mansoni tar DNA-binding protein 0.0126 0.1716 0.1507
Entamoeba histolytica hypothetical protein 0.0035 0.0282 1
Onchocerca volvulus 0.0052 0.0553 0.0446
Loa Loa (eye worm) RNA binding protein 0.0126 0.1716 0.1703
Schistosoma mansoni thyroid hormone receptor 0.0132 0.1813 0.1606
Loa Loa (eye worm) hypothetical protein 0.0103 0.1358 0.1345
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0282 0.0037
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0112 1
Brugia malayi MH2 domain containing protein 0.0116 0.1559 0.1464
Schistosoma mansoni tar DNA-binding protein 0.0126 0.1716 0.1507
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0112 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0358 0.5381 0.5329
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.1358 0.126
Schistosoma mansoni hypothetical protein 0.007 0.0843 0.0612
Loa Loa (eye worm) hypothetical protein 0.0024 0.0112 0.0096
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0016 0.139
Echinococcus granulosus tumor protein p63 0.0355 0.5341 0.5223
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0282 0.0037
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0016 0.5
Schistosoma mansoni survival motor neuron protein 0.0051 0.0532 0.0293
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0016 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0112 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.1658 0.1448
Schistosoma mansoni hypothetical protein 0.0051 0.0532 0.0293
Loa Loa (eye worm) hypothetical protein 0.007 0.0843 0.0829
Schistosoma mansoni hypothetical protein 0.0035 0.0282 0.0037
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0112 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0282 0.0037
Schistosoma mansoni hypothetical protein 0.0122 0.1658 0.1448
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0246 0.0136
Leishmania major C-8 sterol isomerase-like protein 0.0358 0.5381 1
Echinococcus multilocularis tar DNA binding protein 0.0126 0.1716 0.1507
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0112 1
Brugia malayi TAR-binding protein 0.0126 0.1716 0.1623
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0358 0.5381 0.5
Onchocerca volvulus 0.0051 0.0532 0.0425
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.1716 0.1623
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0532 0.0425
Brugia malayi hypothetical protein 0.0035 0.0282 0.0173
Loa Loa (eye worm) hypothetical protein 0.0358 0.5381 0.5374
Brugia malayi RNA binding protein 0.0126 0.1716 0.1623
Trypanosoma brucei C-8 sterol isomerase, putative 0.0358 0.5381 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0016 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0553 0.0314
Brugia malayi hypothetical protein 0.0249 0.3657 0.3585
Schistosoma mansoni vesicular acetylcholine transporter 0.065 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0246 0.0231
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0112 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1559 0.1546
Loa Loa (eye worm) hypothetical protein 0.0024 0.0112 0.0096
Echinococcus granulosus vesicular acetylcholine transporter 0.065 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0112 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0112 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.065 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0132 0.1813 0.1606
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0112 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.1716 0.1507
Loa Loa (eye worm) hypothetical protein 0.0024 0.0112 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0126 0.1716 0.1507
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0112 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0246 0.0136
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0112 1
Loa Loa (eye worm) TAR-binding protein 0.0126 0.1716 0.1703
Entamoeba histolytica hypothetical protein 0.0035 0.0282 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0843 0.074
Echinococcus granulosus survival motor neuron protein 1 0.0249 0.3657 0.3497
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1559 0.1546
Echinococcus multilocularis survival motor neuron protein 1 0.0249 0.3657 0.3497
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.1716 0.1703
Entamoeba histolytica hypothetical protein 0.0035 0.0282 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.1358 0.126
Schistosoma mansoni tar DNA-binding protein 0.0126 0.1716 0.1507
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.1658 0.1448
Echinococcus multilocularis tumor protein p63 0.0355 0.5341 0.5223
Loa Loa (eye worm) hypothetical protein 0.0052 0.0553 0.0538
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.1358 0.1345
Loa Loa (eye worm) hypothetical protein 0.0249 0.3657 0.3647
Echinococcus granulosus tar DNA binding protein 0.0126 0.1716 0.1507
Mycobacterium ulcerans hypothetical protein 0.0024 0.0112 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0246 0.0231
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.065 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.065 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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