Detailed information for compound 34900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.567 | Formula: C28H37F3NO4P
  • H donors: 1 H acceptors: 2 LogP: 6.45 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(COP(=O)(OCC(C)C)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2)C
  • InChi: 1S/C28H37F3NO4P/c1-20(2)17-35-37(34,36-18-21(3)4)16-10-9-15-27(26(33)32-19-28(29,30)31)24-13-7-5-11-22(24)23-12-6-8-14-25(23)27/h5-8,11-14,20-21H,9-10,15-19H2,1-4H3,(H,32,33)
  • InChiKey: UECXWDHAHILUPP-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 Microsomal triglyceride transfer protein large subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
Echinococcus granulosus microsomal triglyceride transfer protein large Get druggable targets OG5_133861 All targets in OG5_133861
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
Echinococcus multilocularis microsomal triglyceride transfer protein large Get druggable targets OG5_133861 All targets in OG5_133861
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133861 All targets in OG5_133861
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) hypothetical protein 0.1442 0.0691 0.1122
Onchocerca volvulus Matrilysin homolog 0.3248 0.2304 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1442 0.0691 0.1122
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.1554 0.079 0.0218
Loa Loa (eye worm) hypothetical protein 0.2292 0.145 0.4817
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1554 0.079 0.0107
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.5302 0.4139 0.754
Loa Loa (eye worm) matrixin family protein 0.2627 0.1749 0.627
Chlamydia trachomatis transglycolase/transpeptidase 0.1554 0.079 0.5
Brugia malayi Matrixin family protein 0.3485 0.2515 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.1554 0.079 0.0107
Loa Loa (eye worm) hypothetical protein 0.1806 0.1015 0.2701
Schistosoma mansoni hypothetical protein 0.1679 0.0902 0.8888
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1554 0.079 0.5
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.1554 0.079 0.0218
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 1.1862 1 1
Trichomonas vaginalis conserved hypothetical protein 1.1862 1 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.1554 0.079 0.0107
Brugia malayi Hemopexin family protein 0.1679 0.0902 0.2151
Chlamydia trachomatis transglycolase/transpeptidase 0.1554 0.079 0.5
Onchocerca volvulus 0.1679 0.0902 0.2398
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.6561 0.5264 0.4912
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1554 0.079 0.0107
Loa Loa (eye worm) matrixin family protein 0.3485 0.2515 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1806 0.1015 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.2627 0.1749 0.6989
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.4927 0.3804 0.5
Loa Loa (eye worm) hypothetical protein 0.2367 0.1517 0.5143
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.2367 0.1517 0.5143
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.1554 0.079 0.0107
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.4927 0.3804 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 1.1862 1 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.6561 0.5264 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.6561 0.5264 0.4912

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.055 uM Inhibitory activity against microsomal triglyceride transfer protein (MTP) ChEMBL. 12657277
IC50 (binding) = 0.055 uM Inhibitory activity against microsomal triglyceride transfer protein (MTP) ChEMBL. 12657277

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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