Detailed information for compound 329015

Basic information

Technical information
  • TDR Targets ID: 329015
  • Name: 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-oct ahydroisoindol-2-yl]-6-fluoro-1-(4-hydroxyphe nyl)-4-oxo-1,8-naphthyridine-3-carboxylic aci d
  • MW: 438.452 | Formula: C23H23FN4O4
  • H donors: 3 H acceptors: 5 LogP: 0.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@H]3[C@@H](C1)CCC[C@H]3N)c(c2)F
  • InChi: 1S/C23H23FN4O4/c24-18-8-15-20(30)17(23(31)32)11-28(13-4-6-14(29)7-5-13)21(15)26-22(18)27-9-12-2-1-3-19(25)16(12)10-27/h4-8,11-12,16,19,29H,1-3,9-10,25H2,(H,31,32)/t12-,16+,19-/m1/s1
  • InChiKey: QMNNRUMKKHRGLV-RNRVQEDPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[(3aR,4R,7aS)-4-azanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
  • 7-[(3aR,4R,7aS)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-keto-1,8-naphthyridine-3-carboxylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni calpain-7 (C02 family) 0.0619 0.2706 0.2706
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0227 0.0325 0.0325
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.1765 0.9683 0.9683
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 0.2706
Echinococcus multilocularis calpain A 0.1765 0.9686 0.9569
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 0.2706
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.06 0.259 1
Loa Loa (eye worm) hypothetical protein 0.1817 1 1
Echinococcus granulosus cathepsin b 0.1817 1 1
Echinococcus multilocularis calpain family protein 1, d 0.1224 0.6389 0.5049
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.06 0.259 0.259
Giardia lamblia Cathepsin B precursor 0.06 0.259 0.5
Loa Loa (eye worm) calpain 5 0.0445 0.1646 0.1646
Loa Loa (eye worm) calpain family protein 1 0.1224 0.6389 0.6389
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0619 0.2706 0.2706
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 1
Brugia malayi calpain 7 0.0619 0.2706 0.2706
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1251 0.6556 0.6556
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0619 0.2706 0.2706
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.1765 0.9683 0.9565
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0619 0.2706 0.2706
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.1765 0.9683 0.9565
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1817 1 1
Brugia malayi calpain family protein 1 0.1668 0.9095 0.9095
Loa Loa (eye worm) hypothetical protein 0.1049 0.5329 0.5329
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1817 1 1
Entamoeba histolytica protein kinase, putative 0.0445 0.1646 1
Trypanosoma brucei antigen, putative 0.0619 0.2706 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0619 0.2706 0.2706
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.1765 0.9683 0.9683
Loa Loa (eye worm) calpain 0.0619 0.2706 0.2706
Echinococcus granulosus cathepsin b 0.1817 1 1
Leishmania major kinesin, putative 0.0445 0.1646 0.6083
Schistosoma mansoni calpain-7 (C02 family) 0.0619 0.2706 0.2706
Brugia malayi calpain 5 0.0445 0.1646 0.1646
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1817 1 1
Giardia lamblia Cathepsin B precursor 0.06 0.259 0.5
Schistosoma mansoni calpain (C02 family) 0.0619 0.2706 0.2706
Schistosoma mansoni calpain C (C02 family) 0.0619 0.2706 0.2706
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1817 1 1
Giardia lamblia Cathepsin B precursor 0.06 0.259 0.5
Echinococcus multilocularis cathepsin b 0.1817 1 1
Onchocerca volvulus 0.1049 0.5329 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 0.2706
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0619 0.2706 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1817 1 1
Plasmodium vivax calpain, putative 0.0619 0.2706 0.5
Entamoeba histolytica calpain large subunit domain III containing protein 0.0445 0.1646 1
Trypanosoma brucei calpain-like protein, putative 0.0619 0.2706 1
Trypanosoma brucei calpain-like protein, putative 0.0619 0.2706 1
Echinococcus granulosus calpain A 0.1765 0.9686 0.9569
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.06 0.259 0.9569
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0619 0.2706 0.2706
Trypanosoma brucei kinesin, putative 0.0445 0.1646 0.6083
Trypanosoma brucei calpain-like protein, putative 0.0619 0.2706 1
Trypanosoma brucei calpain-like protein, putative 0.0619 0.2706 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 0.2706
Loa Loa (eye worm) cathepsin B 0.06 0.259 0.259
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 1
Loa Loa (eye worm) calpain family protein 1 0.1668 0.9095 0.9095
Brugia malayi calpain family protein 1 0.1668 0.9095 0.9095
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 1
Trypanosoma cruzi kinesin, putative 0.0445 0.1646 0.1646
Trypanosoma brucei cysteine peptidase C (CPC) 0.06 0.259 0.9569
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0619 0.2706 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0619 0.2706 0.2706
Trypanosoma cruzi kinesin, putative 0.0445 0.1646 0.1646
Plasmodium falciparum calpain 0.0174 0 0.5
Echinococcus multilocularis cathepsin b 0.1817 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.1668 0.9095 0.9095
Loa Loa (eye worm) hypothetical protein 0.1668 0.9095 0.9095
Loa Loa (eye worm) hypothetical protein 0.1224 0.6389 0.6389
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.06 0.259 0.259
Toxoplasma gondii cathepsin B 0.06 0.259 1
Loa Loa (eye worm) hypothetical protein 0.1494 0.8035 0.8035
Schistosoma mansoni Mername-AA248 (C02 family) 0.0619 0.2706 0.2706

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.4 ug ml-1 Antibacterial activity against Staphylococcus aureus strain St au 29213 ChEMBL. 15341485
MIC (functional) = 0.4 ug ml-1 Antibacterial activity against Staphylococcus aureus strain St au 33591 MRSA ChEMBL. 15341485
MIC (functional) = 3.13 ug ml-1 Antibacterial activity against Enterococcus faecalis strain 29212 ChEMBL. 15341485
MIC (functional) = 3.13 ug ml-1 Antibacterial activity against Escherichia coli strain 25922 ChEMBL. 15341485
MIC (functional) = 3.13 ug ml-1 Antibacterial activity against Escherichia coli strain 25922 ChEMBL. 15341485
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa strain 27853 ChEMBL. 15341485

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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