Detailed information for compound 1740637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 531.44 | Formula: C24H24BrFN4O2S
  • H donors: 1 H acceptors: 2 LogP: 4.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)C(=O)C1CCCN1C(=S)Nc1ccccc1Br
  • InChi: 1S/C24H24BrFN4O2S/c25-18-4-1-2-5-19(18)27-24(33)30-11-3-6-20(30)23(31)29-12-9-15(10-13-29)22-17-8-7-16(26)14-21(17)32-28-22/h1-2,4-5,7-8,14-15,20H,3,6,9-13H2,(H,27,33)
  • InChiKey: DTDORSJHNIZNSK-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
Bos taurus Serum albumin Starlite/ChEMBL 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
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.1458 0.2237
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0198 0.0222
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0468 0.3807 0.5583
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.0198 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0198 0.0222
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0238 0.1878 0.2789
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0716 0.59 1
Mycobacterium tuberculosis Probable lipase LipE 0.0188 0.1458 0.1316
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0468 0.3807 0.5929
Mycobacterium tuberculosis Probable hydrolase 0.0188 0.1458 0.1316
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0059 0.0229
Mycobacterium tuberculosis Conserved protein 0.0188 0.1458 0.1316
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5643
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0198 0.0766
Echinococcus multilocularis lamin 0.0028 0.011 0.0425
Loa Loa (eye worm) hypothetical protein 0.003 0.0126 0.0489
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0714 0.588 0.879
Schistosoma mansoni importin beta-1 0.003 0.0126 0.0489
Mycobacterium ulcerans lipoprotein LpqF 0.0067 0.0433 0.0365
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.0198 0.0766
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0187 0.1444 0.1302
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.0198 0.0766
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.0198 0.0992
Echinococcus granulosus importin subunit beta 1 0.003 0.0126 0.0489
Plasmodium vivax hypothetical protein, conserved 0.0188 0.1458 1
Mycobacterium tuberculosis Conserved protein 0.0188 0.1458 0.1316
Plasmodium falciparum importin beta, putative 0.003 0.0126 1
Echinococcus multilocularis snurportin 1 0.0322 0.2583 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0188 0.1458 0.5643
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0126 0.0479
Toxoplasma gondii ABC1 family protein 0.0188 0.1458 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0198 0.0992
Echinococcus granulosus intermediate filament protein 0.0028 0.011 0.0425
Brugia malayi intermediate filament protein 0.0028 0.011 0.0362
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0198 0.0221
Echinococcus granulosus lamin 0.0028 0.011 0.0425
Mycobacterium tuberculosis Probable lipase LipD 0.0188 0.1458 0.1316
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0059 0.0229
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Treponema pallidum penicillin-binding protein (pbp-2) 0.0765 0.6309 1
Brugia malayi Inositol-1 0.0039 0.0198 0.099
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5643
Onchocerca volvulus 0.0188 0.1458 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.0716 0.59 0.0472
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0198 0.9972
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0198 0.0765
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0067 0.0433 0.0274
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0203 0.1582 0.2142
Schistosoma mansoni ran 0.0022 0.0059 0.0229
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0198 0.0766
Schistosoma mansoni lamin 0.0028 0.011 0.0425
Trypanosoma cruzi hypothetical protein, conserved 0.0188 0.1458 1
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0807 0.6662 1
Echinococcus multilocularis lamin dm0 0.0028 0.011 0.0425
Echinococcus granulosus snurportin 1 0.0322 0.2583 1
Echinococcus multilocularis geminin 0.0177 0.1364 0.5283
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0139 0.1041 0.1305
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0188 0.1458 0.5643
Schistosoma mansoni inositol monophosphatase 0.0039 0.0198 0.0765
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.0198 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5643
Mycobacterium ulcerans lipase LipD 0.0188 0.1458 0.1949
Mycobacterium ulcerans hypothetical protein 0.0188 0.1458 0.1949
Brugia malayi beta-lactamase 0.0188 0.1458 1
Loa Loa (eye worm) inositol-1 0.0039 0.0198 0.0765
Trypanosoma brucei hypothetical protein, conserved 0.0188 0.1458 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0238 0.1878 0.1743
Echinococcus granulosus nuclear factor of activated T cells 5 0.0077 0.0521 0.2016
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Echinococcus multilocularis beta LACTamase domain containing family member 0.0188 0.1458 0.5643
Echinococcus granulosus lamin dm0 0.0028 0.011 0.0425
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0198 0.0221
Mycobacterium tuberculosis Probable esterase LipL 0.0188 0.1458 0.1316
Loa Loa (eye worm) intermediate filament protein 0.0028 0.011 0.0425
Echinococcus multilocularis importin subunit beta 1 0.003 0.0126 0.0489
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5643
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0198 0.099
Schistosoma mansoni ran 0.0022 0.0059 0.0229
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.011 0.0362
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0188 0.1458 0.5643
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0198 0.0766
Onchocerca volvulus 0.0188 0.1458 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0077 0.0521 0.2016
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.011 0.0425
Trichomonas vaginalis penicillin-binding protein, putative 0.0188 0.1458 0.2237
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0765 0.6309 0.9454
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0078 0.003
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0198 0.0992
Schistosoma mansoni lamin 0.0028 0.011 0.0425
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5643
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0198 0.0992
Trichomonas vaginalis esterase, putative 0.0188 0.1458 0.2237
Schistosoma mansoni inositol monophosphatase 0.0039 0.0198 0.0765
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0322 0.2583 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0468 0.3807 0.3704
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0765 0.6309 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0078 0.003
Leishmania major hypothetical protein, conserved 0.0188 0.1458 1
Mycobacterium ulcerans esterase/lipase LipP 0.0188 0.1458 0.1949
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0078 0.003
Entamoeba histolytica hypothetical protein 0.0024 0.0078 0.137
Trypanosoma cruzi hypothetical protein, conserved 0.0188 0.1458 1
Schistosoma mansoni hypothetical protein 0.0322 0.2583 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0188 0.1458 0.5643
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0067 0.0433 0.0439
Brugia malayi RNA, U transporter 1 0.0086 0.0594 0.3827
Mycobacterium tuberculosis Conserved protein 0.0188 0.1458 0.1316
Leishmania major importin beta-1 subunit, putative 0.0024 0.0078 0.0136
Trypanosoma brucei beta lactamase 0.0067 0.0433 0.2675
Plasmodium vivax importin-beta 2, putative 0.003 0.0126 0.0479
Loa Loa (eye worm) hypothetical protein 0.0028 0.0105 0.0408
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0428 0.3469 0.3361
Onchocerca volvulus 0.0188 0.1458 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5643
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0126 0.0479
Loa Loa (eye worm) hypothetical protein 0.0039 0.0198 0.0766
Brugia malayi beta-lactamase family protein 0.0188 0.1458 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0078 0.0136
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.0198 0.0766
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0188 0.1458 0.1316
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0188 0.1458 0.1949
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0297 0.2374 0.2248
Schistosoma mansoni hypothetical protein 0.0177 0.1364 0.5283
Trichomonas vaginalis penicillin-binding protein, putative 0.0188 0.1458 0.2237
Brugia malayi beta-lactamase family protein 0.0188 0.1458 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0716 0.59 1
Echinococcus multilocularis musashi 0.0028 0.011 0.0425
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0198 0.0221
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0187 0.1444 0.1928
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0198 0.0222
Loa Loa (eye worm) hypothetical protein 0.0028 0.011 0.0425
Trichomonas vaginalis conserved hypothetical protein 0.0765 0.6309 1
Mycobacterium leprae conserved hypothetical protein 0.0188 0.1458 0.2106
Brugia malayi Importin beta-1 subunit 0.003 0.0126 0.0479
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0188 0.1458 0.1316
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.1458 0.2237
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0059 0.0229
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0428 0.3469 0.5061
Schistosoma mansoni intermediate filament proteins 0.0028 0.011 0.0425
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0126 0.0479
Mycobacterium ulcerans beta-lactamase 0.0188 0.1458 0.1949
Echinococcus granulosus geminin 0.0177 0.1364 0.5283
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0198 0.0765
Mycobacterium leprae Probable lipase LipE 0.0188 0.1458 0.2106
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.0198 0.0992
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.0198 0.0766
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0139 0.1041 0.0892
Loa Loa (eye worm) beta-lactamase 0.0188 0.1458 0.5643
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.1458 0.2237
Schistosoma mansoni hypothetical protein 0.0177 0.1364 0.5283
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0188 0.1458 0.1316
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0188 0.1458 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0428 0.3469 0.5379
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0187 0.1444 0.2083
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0198 0.0766

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.8 uM Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of glucose anhydrous ChEMBL. 23314045

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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