Detailed information for compound 162660

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.695 | Formula: C27H40N4O5S
  • H donors: 2 H acceptors: 5 LogP: 3.24 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@H]([C@H](C(=O)N1CCCCC1)CC(C)C)CN(S(=O)(=O)c1cccc2c1cccc2N(C)C)C
  • InChi: 1S/C27H40N4O5S/c1-19(2)17-22(27(33)31-15-7-6-8-16-31)23(26(32)28-34)18-30(5)37(35,36)25-14-10-11-20-21(25)12-9-13-24(20)29(3)4/h9-14,19,22-23,34H,6-8,15-18H2,1-5H3,(H,28,32)/t22-,23+/m1/s1
  • InChiKey: OHZMUNMVWGUMMY-PKTZIBPZSA-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 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0165 0.0427 0.0722
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0332 0.398 0.6733
Brugia malayi Matrixin family protein 0.0242 0.2065 0.3493
Giardia lamblia Kinase, PLK 0.0423 0.5911 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0165 0.0427 0.0722
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0423 0.5911 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0165 0.0427 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0165 0.0427 0.0722
Onchocerca volvulus Serine\/threonine kinase homolog 0.0423 0.5911 1
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0423 0.5911 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0364 0.4656 0.7878
Loa Loa (eye worm) matrixin family protein 0.0222 0.1639 0.2773
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0423 0.5911 1
Trypanosoma brucei polo-like protein kinase 0.0423 0.5911 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0364 0.4656 0.7878
Loa Loa (eye worm) matrixin family protein 0.0242 0.2065 0.3493
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0423 0.5911 1
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0332 0.398 0.6733
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0423 0.5911 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0423 0.5911 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0423 0.5911 0.5728
Entamoeba histolytica serine/threonine protein kinase, putative 0.0423 0.5911 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0165 0.0427 0.0722
Trypanosoma cruzi polo-like protein kinase, putative 0.0423 0.5911 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0165 0.0427 0.0722
Trichomonas vaginalis CAMK family protein kinase 0.0423 0.5911 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 Inhibition of MMP2 (unknown origin) ChEMBL. 17275314
IC50 (binding) = 7.22 Inhibition of MMP3 (unknown origin) ChEMBL. 17275314
IC50 (binding) = 8 Inhibition of MMP8 (unknown origin) ChEMBL. 17275314
IC50 (binding) nM Inhibition of Collagenase-3, MMP-13 (Not determined) ChEMBL. 10522712
IC50 (binding) 0 nM Inhibition of Collagenase-3, MMP-13 (Not determined) ChEMBL. 10522712
IC50 (binding) = 6 nM Inhibition of HFC MMP-1 ChEMBL. 10522712
IC50 (binding) = 6 nM Inhibition of HFC MMP-1 ChEMBL. 10522712
IC50 (binding) = 10 nM Inhibition of HNC MMP-8 ChEMBL. 10522712
IC50 (binding) = 10 nM Inhibition of HNC MMP-8 ChEMBL. 10522712
IC50 (binding) = 60 nM Inhibition of Strom-1 MMP-3 ChEMBL. 10522712
IC50 (binding) = 60 nM Inhibition of Strom-1 MMP-3 ChEMBL. 10522712
IC50 (binding) = 80 nM Inhibition of Gel-A MMP-2 ChEMBL. 10522712
IC50 (binding) = 80 nM Inhibition of Gel-A MMP-2 ChEMBL. 10522712
log(1/IC50) (binding) = 7.1 Inhibition of MMP2 (unknown origin) ChEMBL. 17275314
log(1/IC50) (binding) = 7.22 Inhibition of MMP3 (unknown origin) ChEMBL. 17275314
log(1/IC50) (binding) = 8 Inhibition of MMP8 (unknown origin) ChEMBL. 17275314

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

2 literature references were collected for this gene.

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