Detailed information for compound 503974

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-/m1/s1
  • InChiKey: SGQUQTNEKICYNL-XMMISQBUSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %

Obtained from network model

Ranking Plot


Putative Targets List


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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.47 Inhibition of MMP1 (unknown origin) ChEMBL. 17275314
log(1/IC50) (binding) = 6.47 Inhibition of MMP1 (unknown origin) ChEMBL. 17275314

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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