Detailed information for compound 1465078

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.532 | Formula: C31H35Cl2N3O6
  • H donors: 3 H acceptors: 6 LogP: 2.72 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](C1)[C@H](C2=O)[C@H](O)C.[Cl-].[Cl-]
  • InChi: 1S/C31H34N3O6.2ClH/c1-18(36)27-26-16-23(28(31(39)40)32(26)30(27)38)20-3-5-22-24(15-20)21-4-2-19(14-25(21)29(22)37)17-34-9-6-33(7-10-34,8-11-34)12-13-35;;/h2-5,14-15,18,26-27,35-36H,6-13,16-17H2,1H3;2*1H/q+1;;/p-1/t18-,26-,27-,33?,34?;;/m1../s1
  • InChiKey: CWSPBZBGDZTADU-NIAHSMMVSA-M  


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
Staphylococcus aureus PBP2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE Get druggable targets OG5_129763 All targets in OG5_129763
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 Get druggable targets OG5_129763 All targets in OG5_129763
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129763 All targets in OG5_129763
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase Get druggable targets OG5_129763 All targets in OG5_129763
Treponema pallidum penicillin-binding protein (pbp-2) Get druggable targets OG5_129763 All targets in OG5_129763
Neospora caninum hypothetical protein Get druggable targets OG5_129763 All targets in OG5_129763
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN PBP2   727 aa 593 aa 22.9 %
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 PBP2   727 aa 587 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum penicillin-binding protein (pbp-2) 0.0439 0.3806 0.5154
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.011 0.0775 0.109
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.011 0.0775 0.109
Schistosoma mansoni immunophilin 0.0708 0.6285 0.845
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.011 0.0775 0.1085
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0797 0.7108 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0797 0.7108 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0817 0.7295 1
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Loa Loa (eye worm) hypothetical protein 0.011 0.0775 0.109
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.011 0.0775 0.109
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.011 0.0775 0.109
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0797 0.7108 0.9713
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 FKBP-type peptidylprolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.011 0.0775 0.109
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0797 0.7108 1
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0708 0.6285 0.845
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0797 0.7108 1
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.011 0.0775 0.109
Trichomonas vaginalis conserved hypothetical protein 0.0439 0.3806 0.4786
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.011 0.0775 0.109
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
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.011 0.0775 1
Trichomonas vaginalis glucosylceramidase, putative 0.0209 0.169 0.1445
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0797 0.7108 0.9713
Echinococcus multilocularis fk506 binding protein 0.0797 0.7108 0.9713
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
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.011 0.0775 1
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
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 hypothetical protein 0.011 0.0775 0.109
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.011 0.0775 0.1085
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-12, BmFKBP-12 0.0797 0.7108 0.9957
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0797 0.7108 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0243 0.1999 0.2813
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Loa Loa (eye worm) hypothetical protein 0.0691 0.6129 0.8622
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type (slyD) 0.011 0.0775 0.0706
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
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
Schistosoma mansoni immunophilin 0.0817 0.7295 1
Schistosoma mansoni immunophilin 0.0817 0.7295 1
Onchocerca volvulus Glucosylceramidase homolog 0.0198 0.1591 1
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0439 0.3806 0.5354
Trichomonas vaginalis fk506-binding protein, putative 0.0797 0.7108 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0057 0.0293 0.0413
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0797 0.7108 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0797 0.7108 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0302 0.2549 0.3571
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
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.011 0.0775 0.109
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.013 0.0962 0.0287
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
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0797 0.7108 1
Leishmania major fk506-binding protein 1-like protein 0.0797 0.7108 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0708 0.6285 0.845
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0797 0.7108 1
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.011 0.0775 0.1085
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.011 0.0775 0.137
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.1591 0.129
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
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
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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0817 0.7295 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.011 0.0775 0.2821
Trichomonas vaginalis glucosylceramidase, putative 0.0302 0.2549 0.2802
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0801 0.7139 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
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.011 0.0775 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 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

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

No literature references available for this target.

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