Detailed information for compound 32887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.583 | Formula: C27H39N2O4P
  • H donors: 3 H acceptors: 4 LogP: 4.13 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(C(=O)N[C@H](C(C)(C)C)C(=O)NC)CP(=O)(Cc1ccc(cc1)Cc1ccccc1)O
  • InChi: 1S/C27H39N2O4P/c1-6-10-23(25(30)29-24(26(31)28-5)27(2,3)4)19-34(32,33)18-22-15-13-21(14-16-22)17-20-11-8-7-9-12-20/h7-9,11-16,23-24H,6,10,17-19H2,1-5H3,(H,28,31)(H,29,30)(H,32,33)/t23?,24-/m0/s1
  • InChiKey: SGQUQTNEKICYNL-CGAIIQECSA-N  

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
Schistosoma mansoni tubulin subunit beta 0.009 0.1294 0.1512
Loa Loa (eye worm) hypothetical protein 0.0093 0.1364 0.2603
Echinococcus multilocularis Tubulin beta 2C chain 0.009 0.1294 0.1294
Leishmania major alpha tubulin 0.0093 0.1364 1
Echinococcus granulosus tubulin alpha 0.0059 0.0479 0.0479
Trichomonas vaginalis tubulin epsilon chain, putative 0.009 0.1294 0.9214
Trichomonas vaginalis tubulin alpha chain, putative 0.009 0.1294 0.9214
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0093 0.1364 1
Plasmodium vivax tubulin alpha chain, putative 0.0093 0.1364 1
Echinococcus granulosus tubulin beta 4A class IVa 0.009 0.1294 0.1294
Trypanosoma brucei beta tubulin 0.009 0.1294 0.9214
Echinococcus multilocularis Tubulin alpha 1 chain 0.0093 0.1364 0.1364
Echinococcus granulosus peroxisome assembly protein 26 0.0093 0.1364 0.1364
Echinococcus granulosus Tubulin beta 2C chain 0.009 0.1294 0.1294
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.007 0.0771 0.3305
Leishmania major alpha tubulin 0.0093 0.1364 1
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.007 0.0771 0.3305
Echinococcus multilocularis Tubulin beta 2C chain 0.009 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.024 0.524 1
Trichomonas vaginalis tubulin beta chain, putative 0.0093 0.1364 1
Giardia lamblia Beta tubulin 0.009 0.1294 0.9302
Echinococcus multilocularis peroxisome assembly protein 26 0.0093 0.1364 0.1364
Echinococcus granulosus Tubulin beta 2C chain 0.009 0.1294 0.1294
Leishmania major beta tubulin 0.009 0.1294 0.9214
Echinococcus granulosus tubulin alpha 3 chain 0.0093 0.1364 0.1364
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0053 0.0313 0.0365
Loa Loa (eye worm) tubulin alpha 2 0.0067 0.0691 0.1318
Schistosoma mansoni alpha tubulin 0.0093 0.1364 0.1593
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.007 0.0771 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0093 0.1364 1
Plasmodium falciparum alpha tubulin 2 0.0093 0.1364 1
Brugia malayi Tubulin alpha chain 0.0093 0.1364 0.2603
Loa Loa (eye worm) beta-tubulin 0.009 0.1294 0.247
Echinococcus multilocularis tubulin alpha chain 0.0093 0.1364 0.1364
Plasmodium vivax tubulin gamma chain, putative 0.0059 0.0479 0.3512
Echinococcus granulosus tubulin epsilon chain 0.0059 0.0479 0.0479
Brugia malayi Matrixin family protein 0.0053 0.0313 0.0597
Toxoplasma gondii alpha tubulin TUBA1 0.0093 0.1364 1
Brugia malayi beta-tubulin, identical 0.009 0.1294 0.247
Loa Loa (eye worm) tubulin gamma chain 0.0059 0.0479 0.0914
Leishmania major beta tubulin 0.009 0.1294 0.9214
Echinococcus granulosus Tubulin beta 2C chain 0.009 0.1294 0.1294
Echinococcus granulosus tubulin subunit TubB 0.0093 0.1364 0.1364
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0059 0.0479 0.3512
Schistosoma mansoni sodium/chloride dependent transporter 0.024 0.524 0.612
Brugia malayi tubulin alpha-2 chain 0.0093 0.1364 0.2603
Loa Loa (eye worm) hypothetical protein 0.0064 0.0614 0.1173
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.007 0.0771 1
Trypanosoma cruzi alpha tubulin, putative 0.0093 0.1364 1
Brugia malayi Tubulin gamma chain 0.0059 0.0479 0.0914
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 0.3961 0.3961
Trypanosoma cruzi beta tubulin, putative 0.009 0.1294 0.9214
Trypanosoma brucei alpha tubulin 0.0093 0.1364 1
Leishmania major beta tubulin 0.009 0.1294 0.9214
Loa Loa (eye worm) tubulin alpha chain 0.0093 0.1364 0.2603
Leishmania major alpha tubulin 0.0093 0.1364 1
Brugia malayi Tubulin beta-1 chain 0.009 0.1294 0.247
Echinococcus multilocularis tubulin alpha 3 chain 0.0093 0.1364 0.1364
Echinococcus granulosus leucine aminopeptidase protein 0.007 0.0771 0.0771
Echinococcus multilocularis tubulin alpha 3 chain 0.0093 0.1364 0.1364
Leishmania major beta tubulin 0.009 0.1294 0.9214
Leishmania major beta tubulin 0.009 0.1294 0.9214
Leishmania major alpha tubulin 0.0093 0.1364 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.1999 0.3814
Plasmodium falciparum alpha tubulin 1 0.0093 0.1364 1
Echinococcus granulosus tubulin alpha chain 0.0093 0.1364 0.1364
Plasmodium falciparum tubulin epsilon chain, putative 0.0059 0.0479 0.3512
Entamoeba histolytica tubulin alpha-1 chain 0.0093 0.1364 1
Leishmania major beta tubulin 0.009 0.1294 0.9214
Echinococcus multilocularis Tubulin alpha 1 chain 0.0093 0.1364 0.1364
Loa Loa (eye worm) BEN-1 protein 0.009 0.1294 0.247
Trypanosoma brucei beta tubulin 0.009 0.1294 0.9214
Giardia lamblia Beta tubulin 0.009 0.1294 0.9302
Toxoplasma gondii beta-tubulin, putative 0.009 0.1294 0.949
Loa Loa (eye worm) matrix metalloproteinase 0.0053 0.0313 0.0597
Leishmania major alpha tubulin 0.0093 0.1364 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.024 0.524 1
Echinococcus multilocularis tubulin subunit beta 0.009 0.1294 0.1294
Plasmodium falciparum M17 leucyl aminopeptidase 0.007 0.0771 0.5656
Echinococcus granulosus beta tubulin 0.009 0.1294 0.1294
Echinococcus multilocularis Tubulin beta 2C chain 0.009 0.1294 0.1294
Toxoplasma gondii alpha-tubulin I, putative 0.0093 0.1364 1
Leishmania major alpha tubulin 0.0093 0.1364 1
Leishmania major beta tubulin 0.009 0.1294 0.9214
Schistosoma mansoni tubulin subunit beta 0.009 0.1294 0.1512
Loa Loa (eye worm) tubulin beta chain 0.009 0.1294 0.247
Loa Loa (eye worm) solute carrier family 6 member 4 0.024 0.524 1
Schistosoma mansoni hypothetical protein 0.0075 0.0891 0.1041
Toxoplasma gondii kinesin motor domain-containing protein 0.0055 0.0367 0.2691
Leishmania major alpha tubulin 0.0093 0.1364 1
Brugia malayi Tubulin alpha-2 chain 0.0093 0.1364 0.2603
Giardia lamblia Alpha-tubulin 0.0093 0.1364 1
Leishmania major alpha tubulin 0.0093 0.1364 1
Loa Loa (eye worm) norepinephrine transporter 0.024 0.524 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0313 0.0597
Trypanosoma brucei alpha tubulin 0.0093 0.1364 1
Chlamydia trachomatis cytosol aminopeptidase 0.007 0.0771 1
Echinococcus multilocularis tubulin alpha chain 0.0093 0.1364 0.1364
Echinococcus granulosus beta tubulin 0.009 0.1294 0.1294
Brugia malayi Tubulin alpha-2 chain 0.0093 0.1364 0.2603
Trichomonas vaginalis tubulin beta chain, putative 0.009 0.1294 0.9214
Onchocerca volvulus Matrilysin homolog 0.0117 0.1999 0.3814
Loa Loa (eye worm) hypothetical protein 0.024 0.524 1
Leishmania major alpha tubulin 0.0093 0.1364 1
Loa Loa (eye worm) tubulin alpha 2 0.0067 0.0691 0.1318
Leishmania major alpha tubulin 0.0093 0.1364 1
Echinococcus granulosus tubulin alpha chain 0.0093 0.1364 0.1364
Echinococcus granulosus Tubulin alpha 1 chain 0.0093 0.1364 0.1364
Leishmania major beta tubulin 0.009 0.1294 0.9214
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0067 0.0691 0.2393
Echinococcus granulosus tubulin subunit beta 0.009 0.1294 0.1294
Schistosoma mansoni tubulin subunit beta 0.009 0.1294 0.1512
Leishmania major alpha tubulin 0.0093 0.1364 1
Echinococcus granulosus tubulin beta 1 chain 0.009 0.1294 0.1294
Loa Loa (eye worm) hypothetical protein 0.0053 0.0313 0.0597
Brugia malayi Hemopexin family protein 0.0075 0.0891 0.1701
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0067 0.0691 0.1318
Leishmania major beta tubulin 0.009 0.1294 0.9214
Echinococcus multilocularis tubulin subunit TubB 0.0093 0.1364 0.1364
Echinococcus granulosus Tubulin alpha 1 chain 0.0093 0.1364 0.1364
Giardia lamblia Alpha-tubulin 0.0093 0.1364 1
Echinococcus granulosus muscleblind protein 0.012 0.2079 0.2079
Echinococcus multilocularis tubulin alpha 1C chain 0.0093 0.1364 0.1364
Onchocerca volvulus 0.024 0.524 1
Trypanosoma brucei alpha tubulin 0.0093 0.1364 1
Plasmodium vivax tubulin beta chain, putative 0.009 0.1294 0.949
Echinococcus granulosus tubulin alpha chain 0.0093 0.1364 0.1364
Trypanosoma brucei beta tubulin 0.009 0.1294 0.9214
Trichomonas vaginalis tubulin beta chain, putative 0.0093 0.1364 1
Trichomonas vaginalis tubulin beta chain, putative 0.0093 0.1364 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0055 0.0367 0.07
Brugia malayi alpha-tubulin 0.0093 0.1364 0.2603
Onchocerca volvulus 0.0075 0.0891 0.1701
Trypanosoma brucei alpha tubulin 0.0093 0.1364 1
Echinococcus multilocularis serotonin transporter 0.024 0.524 0.524
Plasmodium vivax tubulin alpha chain, putative 0.0093 0.1364 1
Echinococcus granulosus tubulin alpha chain 0.0093 0.1364 0.1364
Plasmodium falciparum tubulin gamma chain 0.0059 0.0479 0.3512
Leishmania major beta tubulin 0.009 0.1294 0.9214
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0191 0.3961 0.3961
Onchocerca volvulus Matrilysin homolog 0.0053 0.0313 0.0597
Loa Loa (eye worm) alpha-tubulin 0.0093 0.1364 0.2603
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.024 0.524 0.612
Brugia malayi Matrixin family protein 0.0053 0.0313 0.0597
Echinococcus multilocularis Tubulin beta 2C chain 0.009 0.1294 0.1294
Echinococcus multilocularis tubulin, beta 4A class IVa 0.009 0.1294 0.1294
Loa Loa (eye worm) tubulin beta-2A chain 0.009 0.1294 0.247
Toxoplasma gondii beta tubulin 0.009 0.1294 0.949
Loa Loa (eye worm) hypothetical protein 0.0067 0.0691 0.1318
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0064 0.0614 0.1173
Leishmania major beta tubulin 0.009 0.1294 0.9214
Trichomonas vaginalis tubulin beta chain, putative 0.0093 0.1364 1
Treponema pallidum sodium- and chloride- dependent transporter 0.024 0.524 0.5
Schistosoma mansoni hypothetical protein 0.0366 0.8562 1
Echinococcus granulosus serotonin transporter 0.024 0.524 0.524
Echinococcus granulosus Tubulin beta 2C chain 0.009 0.1294 0.1294
Echinococcus multilocularis tubulin gamma 1 chain 0.0059 0.0479 0.0479
Echinococcus multilocularis Tubulin beta 2C chain 0.009 0.1294 0.1294
Schistosoma mansoni tubulin subunit beta 0.009 0.1294 0.1512
Echinococcus multilocularis tubulin beta 1 chain 0.009 0.1294 0.1294
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.007 0.0771 0.5
Echinococcus multilocularis tubulin alpha 0.0059 0.0479 0.0479
Plasmodium falciparum kinesin-5 0.0055 0.0367 0.2691
Echinococcus multilocularis leucine aminopeptidase protein 0.007 0.0771 0.0771
Toxoplasma gondii leucyl aminopeptidase LAP 0.007 0.0771 0.5656
Echinococcus multilocularis Tubulin alpha 1 chain 0.0093 0.1364 0.1364
Brugia malayi Matrixin family protein 0.0053 0.0313 0.0597
Brugia malayi Muscleblind-like protein 0.012 0.2079 0.3969
Mycobacterium ulcerans leucyl aminopeptidase 0.007 0.0771 1
Leishmania major beta tubulin 0.009 0.1294 0.9214
Leishmania major beta tubulin 0.009 0.1294 0.9214
Schistosoma mansoni alpha tubulin 0.0093 0.1364 0.1593
Entamoeba histolytica tubulin gamma chain 0.0059 0.0479 0.1123
Loa Loa (eye worm) hypothetical protein 0.0053 0.0313 0.0597
Brugia malayi Matrixin family protein 0.0127 0.2275 0.4343
Leishmania major beta tubulin 0.009 0.1294 0.9214
Loa Loa (eye worm) serotonin transporter b 0.024 0.524 1
Loa Loa (eye worm) matrixin family protein 0.0117 0.1999 0.3814
Plasmodium vivax kinesin-5 0.0055 0.0367 0.2691
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.007 0.0771 0.3305
Echinococcus multilocularis beta tubulin 0.009 0.1294 0.1294
Trichomonas vaginalis tubulin gamma chain, putative 0.009 0.1294 0.9214
Echinococcus granulosus tubulin alpha 1C chain 0.0093 0.1364 0.1364
Leishmania major alpha tubulin 0.0093 0.1364 1
Echinococcus multilocularis muscleblind protein 1 0.012 0.2079 0.2079
Plasmodium falciparum tubulin beta chain 0.009 0.1294 0.949
Echinococcus multilocularis tubulin alpha chain 0.0093 0.1364 0.1364
Echinococcus multilocularis muscleblind protein 0.012 0.2079 0.2079
Leishmania major beta tubulin 0.009 0.1294 0.9214
Loa Loa (eye worm) hypothetical protein 0.012 0.2079 0.3969
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0059 0.0487 0.0086
Loa Loa (eye worm) tubulin alpha-2 chain 0.0093 0.1364 0.2603
Trichomonas vaginalis tubulin beta chain, putative 0.0093 0.1364 1
Echinococcus granulosus tubulin alpha 1C chain 0.0093 0.1364 0.1364
Loa Loa (eye worm) hypothetical protein 0.0059 0.0487 0.0929
Echinococcus multilocularis kinesin family 1 0.0421 1 1
Leishmania major beta tubulin 0.009 0.1294 0.9214
Echinococcus granulosus alpha tubulin 0.0093 0.1364 0.1364
Echinococcus granulosus tubulin gamma 1 chain 0.0059 0.0479 0.0479
Toxoplasma gondii beta-1 tubulin, putative 0.009 0.1294 0.949
Loa Loa (eye worm) matrixin family protein 0.0127 0.2275 0.4343
Leishmania major beta tubulin 0.009 0.1294 0.9214
Loa Loa (eye worm) alpha-tubulin 0.0093 0.1364 0.2603
Schistosoma mansoni alpha tubulin 0.0093 0.1364 0.1593
Schistosoma mansoni tubulin subunit alpha 0.0093 0.1364 0.1593
Loa Loa (eye worm) hypothetical protein 0.012 0.2079 0.3969
Trichomonas vaginalis tubulin epsilon chain, putative 0.0093 0.1364 1
Schistosoma mansoni tubulin subunit gamma 0.0059 0.0479 0.0559
Echinococcus granulosus tubulin alpha chain 0.0093 0.1364 0.1364
Giardia lamblia Gamma tubulin 0.0059 0.0479 0.1123
Echinococcus granulosus Tubulin alpha 1 chain 0.0093 0.1364 0.1364
Schistosoma mansoni tubulin subunit alpha 0.0093 0.1364 0.1593
Echinococcus granulosus tubulin alpha 3 chain 0.0093 0.1364 0.1364
Entamoeba histolytica tubulin family protein 0.009 0.1294 0.9302
Schistosoma mansoni tubulin subunit beta 0.009 0.1294 0.1512
Loa Loa (eye worm) tubulin beta-1 chain 0.009 0.1294 0.247
Brugia malayi Matrixin family protein 0.0053 0.0313 0.0597
Leishmania major beta tubulin 0.009 0.1294 0.9214
Loa Loa (eye worm) hypothetical protein 0.024 0.524 1
Schistosoma mansoni kinesin eg-5 0.0055 0.0367 0.0429
Trichomonas vaginalis tubulin, putative 0.009 0.1294 0.9214
Loa Loa (eye worm) BEN-1 protein 0.009 0.1294 0.247
Entamoeba histolytica tubulin alpha chain, putative 0.0093 0.1364 1
Entamoeba histolytica tubulin family protein 0.009 0.1294 0.9302
Brugia malayi tubulin alpha chain - mouse 0.0093 0.1364 0.2603
Echinococcus multilocularis beta tubulin 0.009 0.1294 0.1294
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.007 0.0771 0.3305
Echinococcus multilocularis tubulin epsilon chain 0.0059 0.0479 0.0479
Trypanosoma brucei beta tubulin 0.009 0.1294 0.9214
Trichomonas vaginalis tubulin epsilon chain, putative 0.009 0.1294 0.9214
Onchocerca volvulus 0.0053 0.0313 0.0597
Trichomonas vaginalis tubulin beta chain, putative 0.0093 0.1364 1
Brugia malayi Kinesin motor domain containing protein 0.0055 0.0367 0.07
Plasmodium vivax tubulin epsilon chain, putative 0.0059 0.0479 0.3512
Echinococcus multilocularis tubulin alpha chain 0.0093 0.1364 0.1364
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.007 0.0771 0.5656
Echinococcus granulosus Tubulin beta 2C chain 0.009 0.1294 0.1294
Echinococcus multilocularis hypothetical protein 0.0093 0.1364 0.1364
Echinococcus multilocularis tubulin alpha 1C chain 0.0093 0.1364 0.1364
Schistosoma mansoni tubulin subunit alpha 0.0093 0.1364 0.1593
Echinococcus multilocularis tubulin alpha chain 0.0093 0.1364 0.1364
Schistosoma mansoni tubulin subunit beta 0.009 0.1294 0.1512
Giardia lamblia Beta tubulin 0.009 0.1294 0.9302
Loa Loa (eye worm) tubulin alpha chain 0.0093 0.1364 0.2603
Loa Loa (eye worm) tubulin alpha-3 chain 0.0059 0.0487 0.0929
Loa Loa (eye worm) tubulin beta-4 chain 0.009 0.1294 0.247
Schistosoma mansoni tubulin subunit epsilon 0.0059 0.0479 0.0559

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 340 nM Inhibitory activity against recombinant matrix metalloprotease-1 (MMP-1). ChEMBL. 10021913

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

1 literature reference was collected for this gene.

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