Detailed information for compound 946222

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.8 | Formula: C19H15ClN4O4
  • H donors: 3 H acceptors: 4 LogP: 2.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)[C@](N1)(CNC(=O)c1cc2c(o1)ccc(c2)Cl)c1ncccc1C
  • InChi: 1S/C19H15ClN4O4/c1-10-3-2-6-21-15(10)19(17(26)23-18(27)24-19)9-22-16(25)14-8-11-7-12(20)4-5-13(11)28-14/h2-8H,9H2,1H3,(H,22,25)(H2,23,24,26,27)/t19-/m0/s1
  • InChiKey: WIKRDIGSYVQGTH-IBGZPJMESA-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 ADAM metallopeptidase with thrombospondin type 1 motif, 4 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 14 (membrane-inserted) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
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 13 (collagenase 3) 471 aa 448 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Matrixin family protein 0.0068 0.0207 0.0302
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0092 0.1063 0.1063
Loa Loa (eye worm) matrixin family protein 0.0252 0.6863 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0207 0.0302
Mycobacterium ulcerans hydrolase 0.0083 0.0747 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0747 0.1088
Loa Loa (eye worm) hypothetical protein 0.0155 0.3353 0.4886
Brugia malayi Matrixin family protein 0.0068 0.0207 0.0302
Echinococcus granulosus jun protein 0.0092 0.1063 0.1063
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0155 0.3353 1
Schistosoma mansoni hypothetical protein 0.0097 0.1242 0.3703
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0091 0.1037 0.1037
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0336 0.9878 0.9878
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0083 0.0747 0.1088
Loa Loa (eye worm) hypothetical protein 0.0068 0.0207 0.0302
Loa Loa (eye worm) hypothetical protein 0.0069 0.023 0.0335
Schistosoma mansoni hypothetical protein 0.0075 0.0439 0.1309
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0083 0.0747 0.5
Brugia malayi bZIP transcription factor family protein 0.0092 0.1063 0.1549
Brugia malayi Hemopexin family protein 0.0097 0.1242 0.181
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0092 0.1063 0.1063
Loa Loa (eye worm) hypothetical protein 0.009 0.0972 0.1416
Brugia malayi Matrixin family protein 0.0068 0.0207 0.0302
Onchocerca volvulus Papilin homolog 0.0069 0.023 0.0036
Onchocerca volvulus 0.0097 0.1242 0.1679
Loa Loa (eye worm) matrix metalloproteinase 0.0068 0.0207 0.0302
Onchocerca volvulus Matrix metalloproteinase homolog 0.0152 0.3222 0.4894
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0091 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.0219 0.5644 0.8223
Onchocerca volvulus Matrilysin homolog 0.0239 0.6368 1
Schistosoma mansoni jun-related protein 0.0075 0.0439 0.1309
Onchocerca volvulus 0.0072 0.0348 0.0228
Mycobacterium leprae PROBABLE HYDROLASE 0.0083 0.0747 0.5
Brugia malayi Matrixin family protein 0.0252 0.6863 1
Brugia malayi angiogenesis inhibito 0.0067 0.0159 0.0231
Loa Loa (eye worm) matrixin family protein 0.0152 0.3222 0.4695
Echinococcus multilocularis jun protein 0.0092 0.1063 0.1063
Brugia malayi Matrixin family protein 0.0068 0.0207 0.0302
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0339 1 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0091 0.1037 0.3092
Brugia malayi hypothetical protein 0.0072 0.0348 0.0507
Brugia malayi ADAM-TS Spacer 1 family protein 0.0219 0.5644 0.8223
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0336 0.9878 0.9878
Brugia malayi ADAMTS-like protease 0.0067 0.0159 0.0231

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human TACE using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs ChEMBL. 25415648
IC50 (binding) = 17 nM Inhibition of human ADAMTS-4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay ChEMBL. 25415648
IC50 (binding) = 19 nM Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay ChEMBL. 25415648
IC50 (binding) = 1700 nM Inhibition of human ADAMTS-5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide substrate by AlphaScreen assay in presence of 50% rat plasma ChEMBL. 25415648
IC50 (binding) = 3100 nM Inhibition of human MMP13 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs ChEMBL. 25415648
IC50 (binding) = 6100 nM Inhibition of human MMP2 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs ChEMBL. 25415648
IC50 (binding) = 18000 nM Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs ChEMBL. 25415648
IC50 (binding) = 20000 nM Inhibition of human MMP3 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs ChEMBL. 25415648

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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