Detailed information for compound 181682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 594.098 | Formula: C32H36ClN3O6
  • H donors: 2 H acceptors: 6 LogP: 2.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC[N+]12CC[N+](CC1)(CC2)Cc1ccc2c(c1)C(=O)c1c2cc(cc1)C1=C(C(=O)[O-])N2[C@@H]([C@@H]1C)[C@@H](C2=O)[C@H](O)C.[Cl-]
  • InChi: 1S/C32H36N3O6.ClH/c1-18-26(29(32(40)41)33-28(18)27(19(2)37)31(33)39)21-4-6-23-24(16-21)22-5-3-20(15-25(22)30(23)38)17-35-10-7-34(8-11-35,9-12-35)13-14-36;/h3-6,15-16,18-19,27-28,36-37H,7-14,17H2,1-2H3;1H/q+1;/p-1/t18-,19+,27+,28+,34?,35?;/m0./s1
  • InChiKey: BOEMOWRTGPPQIU-NMBCDVDLSA-M  


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
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0797 0.7108 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0797 0.7108 0.9957
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0243 0.1999 0.2813
Loa Loa (eye worm) hypothetical protein 0.0691 0.6129 0.8622
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type (slyD) 0.011 0.0775 0.0706
Echinococcus multilocularis fk506 binding protein 0.0797 0.7108 0.9713
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0797 0.7108 0.9713
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.011 0.0775 1
Trichomonas vaginalis glucosylceramidase, putative 0.0209 0.169 0.1445
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Onchocerca volvulus 0.0113 0.0806 0.038
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.011 0.0775 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0243 0.1999 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0817 0.7295 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0057 0.0293 0.0413
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0797 0.7108 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.011 0.0775 0.1085
Mycobacterium ulcerans hypothetical protein 0.011 0.0775 0.109
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0797 0.7108 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0243 0.1999 0.4857
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.011 0.0775 0.109
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0797 0.7108 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0708 0.6285 0.845
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3806 0.4786
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0797 0.7108 1
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.011 0.0775 0.109
Treponema pallidum penicillin-binding protein (pbp-2) 0.0439 0.3806 0.5154
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.011 0.0775 0.109
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Schistosoma mansoni immunophilin 0.0708 0.6285 0.845
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0797 0.7108 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.011 0.0775 0.1085
Loa Loa (eye worm) hypothetical protein 0.011 0.0775 0.109
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0817 0.7295 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0797 0.7108 1
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.011 0.0775 0.109
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.011 0.0775 0.109
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0797 0.7108 0.9713
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0797 0.7108 1
Trichomonas vaginalis immunophilin, putative 0.0797 0.7108 1
Trypanosoma brucei hypothetical protein, conserved 0.011 0.0775 0.109
Leishmania major peptidylprolyl isomerase-like protein 0.0797 0.7108 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0817 0.7295 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0196 0.157 0.7485
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0057 0.0293 0.0413
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0797 0.7108 1
Trichomonas vaginalis glucosylceramidase, putative 0.0209 0.169 0.1445
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0797 0.7108 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.011 0.0775 0.2821
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0801 0.7139 1
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.011 0.0775 1
Loa Loa (eye worm) FKBP5 protein 0.0797 0.7108 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0302 0.2549 0.3586
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0797 0.7108 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0708 0.6285 0.845
Leishmania major fk506-binding protein 1-like protein 0.0797 0.7108 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0797 0.7108 1
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0797 0.7108 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.011 0.0775 0.1085
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.011 0.0775 0.137
Onchocerca volvulus Glucosylceramidase homolog 0.0198 0.1591 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0439 0.3806 0.5354
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Trichomonas vaginalis fk506-binding protein, putative 0.0797 0.7108 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0797 0.7108 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0797 0.7108 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0057 0.0293 0.0413
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0439 0.3806 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0302 0.2549 0.3571
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.013 0.0962 0.0287
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.011 0.0775 0.109
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0817 0.7295 1
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Schistosoma mansoni immunophilin 0.0817 0.7295 1
Schistosoma mansoni immunophilin 0.0817 0.7295 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.65 ug ml-1 Binding affinity against PBP2a receptor by competition analysis with [3H]-benzylpenicillin using cell membrane fractions from the MRSA COL strain. ChEMBL. 10576693
MIC50 (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) ChEMBL. 10576693
MIC50 (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant coagulase negative Staphylococci (MRCNS) ChEMBL. 10576693
MIC90 (functional) = 4 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA) ChEMBL. 10576693
MIC90 (functional) = 8 ug ml-1 Antibacterial activity against methicillin-resistant coagulase negative Staphylococci (MRCNS) ChEMBL. 10576693

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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