Detailed information for compound 1074900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.445 | Formula: C24H24O4
  • H donors: 2 H acceptors: 3 LogP: 4.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(CCc1ccc(cc1)c1ccc(cc1)OCc1ccccc1)O
  • InChi: 1S/C24H24O4/c25-22(16-24(26)27)13-8-18-6-9-20(10-7-18)21-11-14-23(15-12-21)28-17-19-4-2-1-3-5-19/h1-7,9-12,14-15,22,25H,8,13,16-17H2,(H,26,27)
  • InChiKey: XXZWGNHHYJXUFA-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
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0053 0.0763 0.101
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0705 1
Echinococcus multilocularis muscleblind protein 0.0314 0.6314 0.6314
Brugia malayi Matrixin family protein 0.0026 0.0205 0.0272
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0705 0.0724
Echinococcus multilocularis snurportin 1 0.0325 0.6539 0.6539
Brugia malayi Matrixin family protein 0.0026 0.0205 0.0272
Schistosoma mansoni hypothetical protein 0.0179 0.3441 0.5262
Brugia malayi TAR-binding protein 0.0066 0.1056 0.1397
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.1678 0.1678
Mycobacterium ulcerans hypothetical protein 0.005 0.0705 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0373 0.7555 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1688 0.2582
Echinococcus multilocularis muscleblind protein 1 0.0314 0.6314 0.6314
Brugia malayi P38 map kinase family protein 2 0.0373 0.7555 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.1688 0.1688
Brugia malayi Matrixin family protein 0.0064 0.0997 0.132
Echinococcus multilocularis mitogen activated protein kinase 11 0.0373 0.7555 0.7555
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1056 0.1615
Brugia malayi MAP kinase sur-1 0.0301 0.6029 0.798
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.1056 0.1397
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0325 0.6539 0.8655
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0026 0.0205 0.0314
Onchocerca volvulus 0.005 0.0705 0.7344
Loa Loa (eye worm) hypothetical protein 0.0314 0.6314 0.8357
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.005 0.0705 1
Schistosoma mansoni hypothetical protein 0.0036 0.041 0.0627
Loa Loa (eye worm) hypothetical protein 0.0037 0.0437 0.0579
Echinococcus multilocularis geminin 0.0179 0.3441 0.3441
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.1688 0.1688
Echinococcus granulosus mitogen activated protein kinase 0.0301 0.6029 0.6029
Trichomonas vaginalis CMGC family protein kinase 0.0301 0.6029 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.1688 0.1688
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0394 0.1778
Trichomonas vaginalis CMGC family protein kinase 0.0301 0.6029 1
Entamoeba histolytica acyl-coA synthetase, putative 0.005 0.0705 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0373 0.7555 0.7555
Loa Loa (eye worm) hypothetical protein 0.005 0.0705 0.0933
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0373 0.7555 1
Schistosoma mansoni hypothetical protein 0.0179 0.3441 0.5262
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0373 0.7555 1
Echinococcus multilocularis mitogen activated protein kinase 0.0301 0.6029 0.6029
Loa Loa (eye worm) RNA binding protein 0.0066 0.1056 0.1397
Brugia malayi AMP-binding enzyme family protein 0.005 0.0705 0.0933
Echinococcus granulosus geminin 0.0179 0.3441 0.3441
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1056 0.1615
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0705 1
Onchocerca volvulus Matrilysin homolog 0.0058 0.0886 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.005 0.0705 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.1678 0.1678
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.1688 0.2235
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0705 1
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0705 0.0724
Echinococcus multilocularis mitogen activated protein kinase 3 0.0301 0.6029 0.6029
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0705 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0763 0.101
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0394 0.1778
Brugia malayi Matrixin family protein 0.0026 0.0205 0.0272
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0301 0.6029 0.7898
Loa Loa (eye worm) hypothetical protein 0.005 0.0705 0.0933
Loa Loa (eye worm) TAR-binding protein 0.0066 0.1056 0.1397
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0037 0.0437 0.2921
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.0886 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.005 0.0705 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0205 0.0272
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.005 0.0705 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.041 0.0542
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0301 0.6029 1
Brugia malayi AMP-binding enzyme family protein 0.005 0.0705 0.0933
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.005 0.0705 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0037 0.0437 0.2921
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.1688 0.1688
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1688 0.2582
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.005 0.0705 1
Loa Loa (eye worm) matrixin family protein 0.0064 0.0997 0.132
Echinococcus multilocularis mitogen activated protein kinase 11 0.0373 0.7555 0.7555
Loa Loa (eye worm) hypothetical protein 0.0026 0.0205 0.0272
Schistosoma mansoni hypothetical protein 0.0325 0.6539 1
Giardia lamblia Kinase, CMGC MAPK 0.0301 0.6029 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0373 0.7555 0.7555
Brugia malayi AMP-binding enzyme family protein 0.005 0.0705 0.0933
Loa Loa (eye worm) matrixin family protein 0.0058 0.0886 0.1172
Trichomonas vaginalis CMGC family protein kinase 0.0301 0.6029 1
Schistosoma mansoni serine/threonine protein kinase 0.0301 0.6029 0.922
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1056 0.1615
Echinococcus granulosus mitogen activated protein kinase 14 0.0373 0.7555 0.7555
Schistosoma mansoni importin beta-1 0.003 0.0292 0.0447
Echinococcus multilocularis tar DNA binding protein 0.0066 0.1056 0.1056
Entamoeba histolytica acyl-CoA synthetase, putative 0.005 0.0705 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.005 0.0705 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.1688 0.2582
Echinococcus granulosus snurportin 1 0.0325 0.6539 0.6539
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0301 0.6029 0.7933
Loa Loa (eye worm) hypothetical protein 0.003 0.0292 0.0387
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.041 0.0542
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.0327 0.0433
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0301 0.6029 0.798
Brugia malayi RNA binding protein 0.0066 0.1056 0.1397
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0763 0.101
Loa Loa (eye worm) hypothetical protein 0.005 0.0705 0.0933
Loa Loa (eye worm) hypothetical protein 0.0032 0.0327 0.0433
Brugia malayi RNA, U transporter 1 0.0086 0.1483 0.1963
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0763 0.101
Plasmodium falciparum acyl-CoA synthetase 0.0037 0.0437 1
Echinococcus granulosus muscleblind protein 0.0314 0.6314 0.6314
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0301 0.6029 0.7933
Echinococcus granulosus mitogen activated protein kinase 11 0.0373 0.7555 0.7555
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0373 0.7555 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0301 0.6029 0.7933
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0394 0.1778
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0301 0.6029 0.7933
Echinococcus granulosus tar DNA binding protein 0.0066 0.1056 0.1056
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1056 0.1615
Schistosoma mansoni tar DNA-binding protein 0.0066 0.1056 0.1615
Loa Loa (eye worm) matrix metalloproteinase 0.0026 0.0205 0.0272
Brugia malayi Matrixin family protein 0.0026 0.0205 0.0272
Echinococcus multilocularis importin subunit beta 1 0.003 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0037 0.0437 0.0579
Brugia malayi Hemopexin family protein 0.0037 0.0439 0.0581
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0301 0.6029 0.7933
Schistosoma mansoni hypothetical protein 0.0037 0.0439 0.0671
Trichomonas vaginalis CMGC family protein kinase 0.0301 0.6029 1
Leishmania major 4-coumarate:coa ligase-like protein 0.005 0.0705 0.0724
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.1056 0.1397
Mycobacterium ulcerans acyl-CoA synthetase 0.005 0.0705 1
Trypanosoma brucei protein kinase, putative 0.0301 0.6029 0.7898
Brugia malayi Muscleblind-like protein 0.0314 0.6314 0.8357
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0035 0.0394 0.1778
Loa Loa (eye worm) hypothetical protein 0.0037 0.0437 0.0579
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0373 0.7555 1
Onchocerca volvulus 0.0037 0.0439 0.3431
Loa Loa (eye worm) hypothetical protein 0.0026 0.0205 0.0272
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0037 0.0437 0.5
Echinococcus granulosus importin subunit beta 1 0.003 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0037 0.0437 0.0579
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.1688 0.2235
Loa Loa (eye worm) hypothetical protein 0.0314 0.6314 0.8357
Echinococcus granulosus mitogen activated protein kinase 3 0.0301 0.6029 0.6029
Brugia malayi Importin beta-1 subunit 0.003 0.0292 0.0387
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0301 0.6029 0.7933
Loa Loa (eye worm) hypothetical protein 0.0037 0.0437 0.0579
Plasmodium vivax acyl-CoA synthetase, putative 0.0037 0.0437 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.75 uM Inhibition of human recombinant MMP12 ChEMBL. 19703773
IC50 (binding) > 98 uM Inhibition of human recombinant MMP1 ChEMBL. 19703773
IC50 (binding) > 98 uM Inhibition of human recombinant MMP13 ChEMBL. 19703773

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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