Detailed information for compound 1997558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.422 | Formula: C20H14FN5S
  • H donors: 1 H acceptors: 4 LogP: 3.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cn1)c1ccc(cc1F)c1ccccc1Sc1ccncn1
  • InChi: 1S/C20H14FN5S/c21-17-9-13(5-6-15(17)14-10-24-20(22)25-11-14)16-3-1-2-4-18(16)27-19-7-8-23-12-26-19/h1-12H,(H2,22,24,25)
  • InChiKey: BSYNSLQPDUSLPB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL No references

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
Loa Loa (eye worm) beta-lactamase 0.079 0.1429 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.079 0.1429 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0855 0.156 0.3814
Mycobacterium ulcerans beta-lactamase 0.079 0.1429 0.1517
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.054 0.0926 0.0619
Brugia malayi beta-lactamase family protein 0.079 0.1429 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.079 0.1429 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.054 0.0926 0.0824
Onchocerca volvulus 0.079 0.1429 0.5
Leishmania major hypothetical protein, conserved 0.079 0.1429 0.5
Plasmodium vivax hypothetical protein, conserved 0.079 0.1429 0.5
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0855 0.156 0.1697
Mycobacterium tuberculosis Probable hydrolase 0.079 0.1429 0.1139
Loa Loa (eye worm) hypothetical protein 0.079 0.1429 0.5
Mycobacterium ulcerans lipoprotein LpqF 0.1848 0.3559 0.445
Mycobacterium tuberculosis Probable lipase LipE 0.079 0.1429 0.1139
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.079 0.1429 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0243 0.0327 1
Mycobacterium tuberculosis Conserved protein 0.079 0.1429 0.1139
Mycobacterium ulcerans penicillin-binding protein DacC 0.0366 0.0575 0.0341
Mycobacterium tuberculosis Probable esterase LipL 0.079 0.1429 0.1139
Mycobacterium ulcerans hypothetical protein 0.079 0.1429 0.1517
Brugia malayi beta-lactamase family protein 0.079 0.1429 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.1848 0.3559 0.3341
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.079 0.1429 0.1139
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.3849 0.7589 1
Trichomonas vaginalis conserved hypothetical protein 0.0855 0.156 1
Mycobacterium tuberculosis Probable penicillin-binding protein DacB2 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t 0.0366 0.0575 0.0256
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0315 0.0472 0.015
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.1848 0.3559 1
Treponema pallidum penicillin-binding protein (pbp-2) 0.0855 0.156 1
Loa Loa (eye worm) hypothetical protein 0.079 0.1429 0.5
Toxoplasma gondii ABC1 family protein 0.079 0.1429 1
Loa Loa (eye worm) hypothetical protein 0.079 0.1429 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.079 0.1429 0.1517
Mycobacterium ulcerans lipase LipD 0.079 0.1429 0.1517
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.079 0.1429 0.1517
Loa Loa (eye worm) hypothetical protein 0.079 0.1429 0.5
Loa Loa (eye worm) hypothetical protein 0.079 0.1429 0.5
Mycobacterium leprae conserved hypothetical protein 0.079 0.1429 0.3409
Treponema pallidum serine-type D-Ala-D-Ala carboxypeptidase (dacC) 0.0366 0.0575 0.2012
Mycobacterium tuberculosis Conserved protein 0.079 0.1429 0.1139
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.079 0.1429 0.1139
Mycobacterium tuberculosis Probable penicillin-binding protein DacB1 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t 0.0366 0.0575 0.0256
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.011 0.0772
Echinococcus multilocularis beta LACTamase domain containing family member 0.079 0.1429 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.079 0.1429 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.079 0.1429 0.1139
Onchocerca volvulus 0.079 0.1429 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.079 0.1429 1
Mycobacterium ulcerans D-alanyl-D-alanine carboxypeptidase 0.0366 0.0575 0.0341
Mycobacterium tuberculosis Conserved protein 0.079 0.1429 0.1139
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.3849 0.7589 0.7507
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.054 0.0926 0.1852
Brugia malayi beta-lactamase 0.079 0.1429 1
Mycobacterium leprae Probable lipase LipE 0.079 0.1429 0.3409
Mycobacterium tuberculosis Probable lipase LipD 0.079 0.1429 0.1139
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.079 0.1429 0.5
Onchocerca volvulus 0.079 0.1429 0.5
Trypanosoma brucei beta lactamase 0.1848 0.3559 1
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.011 0.0772
Loa Loa (eye worm) hypothetical protein 0.079 0.1429 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.0243 0.0327 1
Wolbachia endosymbiont of Brugia malayi D-alanyl-D-alanine carboxypeptidase 0.0366 0.0575 1
Trypanosoma cruzi hypothetical protein, conserved 0.079 0.1429 0.5
Mycobacterium leprae Probable D-alanyl-D-alanine carboxypeptidase DacB1 (PENICILLIN-BINDING PROTEIN) (DD-PEPTIDASE) (DD-CARBOXYPEPTIDASE) (PBP) (DD-T 0.0366 0.0575 0.0767

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM BindingDB_Patents: Homogeneous Time Resolved Fluorescence Assay. The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBacl (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator [5-[({[2-(2-{3-[3-(tert-Butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid]. 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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