Detailed information for compound 1082073

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.556 | Formula: C29H28N4O5
  • H donors: 2 H acceptors: 4 LogP: 3.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1NC(=O)C(C(=O)N1)(N1CCCN(CC1)C(=O)c1ccc(cc1)C)c1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C29H28N4O5/c1-20-8-10-21(11-9-20)25(34)32-16-5-17-33(19-18-32)29(26(35)30-28(37)31-27(29)36)22-12-14-24(15-13-22)38-23-6-3-2-4-7-23/h2-4,6-15H,5,16-19H2,1H3,(H2,30,31,35,36,37)
  • InChiKey: PIKKDCBNCJTTFT-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica casein kinase, putative 0.2377 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Entamoeba histolytica protein kinase domain containing protein 0.2377 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.2377 1 1
Brugia malayi Matrixin family protein 0.0229 0.0422 0.0422
Trypanosoma cruzi casein kinase II, putative 0.2377 1 1
Toxoplasma gondii CMGC kinase, CK2 family 0.2377 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Echinococcus multilocularis casein kinase ii subunit beta 0.1295 0.5175 0.4676
Giardia lamblia Kinase, CMGC CK2 0.2377 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Echinococcus granulosus casein kinase ii subunit beta 0.1295 0.5175 0.4676
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1295 0.5175 0.4586
Schistosoma mansoni protein kinase 0.2377 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1295 0.5175 0.4586
Plasmodium falciparum casein kinase 2, alpha subunit 0.2377 1 1
Loa Loa (eye worm) Csnk2b protein 0.1295 0.5175 0.5006
Onchocerca volvulus Matrix metalloproteinase homolog 0.021 0.0338 0.0653
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Schistosoma mansoni casein kinase II beta subunit 0.1295 0.5175 0.5175
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.1295 0.5175 0.4586
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.1295 0.5175 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Plasmodium vivax unspecified product 0.2377 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Trypanosoma brucei Casein kinase II 0.2377 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Loa Loa (eye worm) casein kinase II 0.0378 0.1088 0.0776
Giardia lamblia Casein kinase II beta chain 0.1295 0.5175 0.4586
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Leishmania major casein kinase II, putative 0.2377 1 1
Loa Loa (eye worm) matrixin family protein 0.0229 0.0422 0.0087
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.2377 1 1
Trichomonas vaginalis CMGC family protein kinase 0.2377 1 1
Onchocerca volvulus Casein kinase II subunit beta homolog 0.1295 0.5175 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Echinococcus multilocularis casein kinase ii subunit alpha 0.2377 1 1
Onchocerca volvulus Matrilysin homolog 0.021 0.0338 0.0653
Trichomonas vaginalis casein kinase II beta chain, putative 0.1295 0.5175 0.4586
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.2377 1 1
Brugia malayi Csnk2b protein 0.1295 0.5175 0.5175
Brugia malayi casein kinase II, putaitve 0.0378 0.1088 0.1088

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 44 nM Inhibition of AMPA-activated human recombinant MMP9 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay ChEMBL. 21764590
IC50 (binding) = 80 nM Inhibition of AMPA-activated human recombinant MMP2 using fluorogenic substrate (7-methoxycoumarin-4-yl)-acetyl-pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)-Ala-Arg-NH2 by fluorogenic assay ChEMBL. 21764590

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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