Detailed information for compound 2198571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.28 | Formula: C32H41N2O4P
  • H donors: 3 H acceptors: 4 LogP: 5.01 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)C(C(C)(C)C)NC(=O)C(CP(=O)(Cc1ccc(cc1)Cc1ccccc1)O)CCc1ccccc1
  • InChi: InChI=1S/C32H41N2O4P/c1-32(2,3)29(31(36)33-4)34-30(35)28(20-19-24-11-7-5-8-12-24)23-39(37,38)22-27-17-15-26(16-18-27)21-25-13-9-6-10-14-25/h5-18,28-29H,19-23H2,1-4H3,(H,33,36)(H,34,35)(H,37,38)
  • InChiKey: UTSFQPTVPZNJJH-UHFFFAOYSA-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 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0239 0.3495 0.2496
Schistosoma mansoni carbonic anhydrase-related 0.0278 0.4208 0.4208
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0186 0.2511 0.1661
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0105 0.1019 0.0572
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0239 0.3495 0.2496
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0122 0.133 0.133
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0591 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0591 1 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0339 0.5331 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0591 1 0.5
Echinococcus multilocularis nervana 2 0.0239 0.3495 0.2496
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0278 0.4208 0.3551
Loa Loa (eye worm) matrixin family protein 0.0339 0.5331 0.5099
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0278 0.4208 0.392
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0122 0.133 0.0899
Loa Loa (eye worm) hypothetical protein 0.0186 0.2511 0.2139
Loa Loa (eye worm) hypothetical protein 0.0153 0.1896 0.1493
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0198 0.2731 0.1616
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0153 0.1896 0.1896
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0198 0.2731 0.2731
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0278 0.4208 0.3551
Echinococcus granulosus carbonic anhydrase 0.0278 0.4208 0.3319
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0555 0.933 0.9227
Schistosoma mansoni carbonic anhydrase-related 0.0278 0.4208 0.4208
Toxoplasma gondii hypothetical protein 0.0278 0.4208 0.5
Echinococcus multilocularis nervana 2 0.0198 0.2731 0.1616
Leishmania major carbonic anhydrase-like protein 0.0591 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.0278 0.4208 0.3319
Loa Loa (eye worm) hypothetical protein 0.0153 0.1896 0.1493
Trypanosoma brucei carbonic anhydrase-like protein 0.0591 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.0827 0.0371
Echinococcus multilocularis carbonic anhydrase 0.0278 0.4208 0.3319
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0278 0.4208 0.3551
Onchocerca volvulus 0.0239 0.3495 0.5499
Echinococcus multilocularis carbonic anhydrase II 0.0591 1 1
Schistosoma mansoni hypothetical protein 0.0278 0.4208 0.4208
Echinococcus multilocularis nervana 2 0.0198 0.2731 0.1616
Brugia malayi Hemopexin family protein 0.0216 0.3075 0.2289
Loa Loa (eye worm) hypothetical protein 0.0239 0.3495 0.3171
Mycobacterium ulcerans hydrolase 0.0186 0.2511 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0278 0.4208 0.3551
Echinococcus granulosus carbonic anhydrase 0.0278 0.4208 0.3319
Onchocerca volvulus 0.0153 0.1896 0.1582
Echinococcus granulosus nervana 2 0.0239 0.3495 0.2496
Loa Loa (eye worm) matrix metalloproteinase 0.0153 0.1896 0.1493
Onchocerca volvulus Matrilysin homolog 0.0339 0.5331 1
Echinococcus granulosus carbonic anhydrase II 0.0591 1 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0198 0.2731 0.2731
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0555 0.933 0.9227
Schistosoma mansoni carbonic anhydrase 0.0278 0.4208 0.4208
Loa Loa (eye worm) hypothetical protein 0.0153 0.1896 0.1493
Echinococcus multilocularis carbonic anhydrase 0.0278 0.4208 0.3319
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0239 0.3495 0.2496
Loa Loa (eye worm) hypothetical protein 0.0082 0.0586 0.0118
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0239 0.3495 0.2496
Plasmodium falciparum carbonic anhydrase 0.0278 0.4208 0.5
Brugia malayi Matrixin family protein 0.0153 0.1896 0.0977
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0278 0.4208 0.3551
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0239 0.3495 0.3495
Loa Loa (eye worm) hypothetical protein 0.0278 0.4208 0.392
Brugia malayi Matrixin family protein 0.0153 0.1896 0.0977
Brugia malayi Na,K-ATPase alpha subunit 0.0122 0.133 0.0347
Brugia malayi Matrixin family protein 0.0369 0.5895 0.5429
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0186 0.2511 0.5
Echinococcus granulosus nervana 2 0.0239 0.3495 0.2496
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0239 0.3495 0.2496
Echinococcus granulosus nervana 2 0.0198 0.2731 0.1616
Onchocerca volvulus Matrilysin homolog 0.0153 0.1896 0.1582
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0198 0.2731 0.1616
Echinococcus granulosus nervana 2 0.0198 0.2731 0.1616
Loa Loa (eye worm) matrixin family protein 0.0369 0.5895 0.5691
Loa Loa (eye worm) hypothetical protein 0.0239 0.3495 0.3171
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0239 0.3495 0.2496
Schistosoma mansoni hypothetical protein 0.0216 0.3075 0.3075
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0122 0.133 0.133
Onchocerca volvulus 0.0198 0.2731 0.3627
Brugia malayi Matrixin family protein 0.0153 0.1896 0.0977
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0122 0.133 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0278 0.4208 0.4208
Mycobacterium leprae PROBABLE HYDROLASE 0.0186 0.2511 1
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0239 0.3495 0.3495
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0591 1 1
Echinococcus granulosus carbonic anhydrase 0.0278 0.4208 0.3319
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0591 1 1
Schistosoma mansoni transmemberane protein 0.0239 0.3495 0.3495
Brugia malayi Matrixin family protein 0.0153 0.1896 0.0977
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0591 1 1
Onchocerca volvulus 0.0216 0.3075 0.447
Loa Loa (eye worm) hypothetical protein 0.0278 0.4208 0.392
Loa Loa (eye worm) carbonic anhydrase 3 0.0591 1 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.133 0.0899
Echinococcus multilocularis nervana 2 0.0239 0.3495 0.2496
Loa Loa (eye worm) hypothetical protein 0.0278 0.4208 0.392

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 Inhibition of human recombinant MMP2 by colorimetric analysis ChEMBL. 27452283
IC50 (binding) = 10 nM Inhibition of human recombinant MMP2 by colorimetric analysis ChEMBL. 27452283

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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