Detailed information for compound 520254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.037 | Formula: C23H24ClN3O5S2
  • H donors: 1 H acceptors: 4 LogP: 3.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)N(c1cccn(c1=O)O)CCN1CCSCC1
  • InChi: 1S/C23H24ClN3O5S2/c24-18-3-5-19(6-4-18)32-20-7-9-21(10-8-20)34(30,31)27(13-12-25-14-16-33-17-15-25)22-2-1-11-26(29)23(22)28/h1-11,29H,12-17H2
  • InChiKey: OMPYFSXSVDORIO-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) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa 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
Onchocerca volvulus 0.0071 0.2186 0.568
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.4345 0.4345
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0051 0.0689 0.5
Loa Loa (eye worm) CAMK/PKD protein kinase 0.007 0.2082 0.2082
Onchocerca volvulus 0.0069 0.2031 0.5275
Schistosoma mansoni hypothetical protein 0.006 0.1321 0.1321
Loa Loa (eye worm) hypothetical protein 0.0069 0.2031 0.2031
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0175 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0093 0.3849 1
Brugia malayi Matrixin family protein 0.0102 0.4481 0.4481
Schistosoma mansoni protein kinase C mu 0.007 0.2082 0.2082
Loa Loa (eye worm) matrixin family protein 0.0102 0.4481 0.4481
Brugia malayi Hemopexin family protein 0.006 0.1321 0.1321
Onchocerca volvulus 0.006 0.1321 0.3431
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0062 0.1509 0.1509
Loa Loa (eye worm) hypothetical protein 0.0062 0.1457 0.1457
Brugia malayi C1-like domain containing protein 0.007 0.2082 0.2082
Schistosoma mansoni serine/threonine protein kinase 0.0175 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.2186 0.2186
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0175 1 1
Onchocerca volvulus 0.0062 0.1457 0.3786
Loa Loa (eye worm) hypothetical protein 0.0051 0.0689 0.0689
Mycobacterium leprae PROBABLE HYDROLASE 0.0051 0.0689 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0051 0.0689 0.0689
Onchocerca volvulus Matrilysin homolog 0.0093 0.3849 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1457 0.1457
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0175 1 1
Mycobacterium ulcerans hydrolase 0.0051 0.0689 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.007 0.2082 0.2082
Loa Loa (eye worm) matrixin family protein 0.0093 0.3849 0.3849

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.9 nM Inhibition of MMP9 (unknown origin) ChEMBL. 17981034
IC50 (binding) = 4.9 nM Inhibition of MMP9 (unknown origin) ChEMBL. 17981034
IC50 (binding) = 6.1 nM Inhibition of MMP2 (unknown origin) ChEMBL. 17981034
IC50 (binding) = 6.1 nM Inhibition of MMP2 (unknown origin) ChEMBL. 17981034

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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