Detailed information for compound 158472

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.461 | Formula: C23H26N2O8
  • H donors: 1 H acceptors: 4 LogP: 3.98 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(C(=O)OC[C@@H]1O[C@@H]1COc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1)C
  • InChi: 1S/C23H26N2O8/c1-15(2)21(24-23(27)32-12-16-6-4-3-5-7-16)22(26)31-14-20-19(33-20)13-30-18-10-8-17(9-11-18)25(28)29/h3-11,15,19-21H,12-14H2,1-2H3,(H,24,27)/t19-,20+,21?/m1/s1
  • InChiKey: UNBXKYWIOPBMGI-PDYHCXRVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis calpain family protein 1, d 0.0078 0.1182 0.1361
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0251 0.0251
Onchocerca volvulus Deterin homolog 0.0093 0.1657 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0152 0.3476 0.3476
Brugia malayi RNA binding protein 0.032 0.8685 0.8685
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0093 0.1657 0.1907
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.205 0.205
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.1983 0.1983
Brugia malayi TAR-binding protein 0.032 0.8685 0.8685
Schistosoma mansoni hypothetical protein 0.0048 0.0251 0.0289
Echinococcus granulosus inhibitor of apoptosis protein 0.0093 0.1657 0.1907
Loa Loa (eye worm) MH2 domain-containing protein 0.0362 1 1
Echinococcus multilocularis tar DNA binding protein 0.032 0.8685 1
Trypanosoma brucei calpain-like protein, putative 0.004 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0106 0.205 0.2361
Onchocerca volvulus 0.0093 0.1657 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0093 0.1657 0.1907
Echinococcus granulosus tar DNA binding protein 0.032 0.8685 1
Brugia malayi calpain family protein 1 0.0106 0.205 0.205
Schistosoma mansoni hypothetical protein 0.0093 0.1657 0.1907
Schistosoma mansoni hypothetical protein 0.0048 0.0251 0.0289
Trypanosoma cruzi calpain cysteine peptidase, putative 0.004 0 0.5
Echinococcus granulosus GPCR family 2 0.0048 0.0251 0.0289
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Brugia malayi calpain family protein 1 0.0106 0.205 0.205
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.004 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.032 0.8685 0.8685
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.004 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0048 0.0251 0.0289
Schistosoma mansoni hypothetical protein 0.0104 0.1983 0.2283
Loa Loa (eye worm) hypothetical protein 0.0152 0.3476 0.3476
Trypanosoma brucei antigen, putative 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1983 0.1983
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.004 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0111 0.22 0.2533
Plasmodium vivax calpain, putative 0.004 0 0.5
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0111 0.22 0.2533
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Echinococcus multilocularis calpain A 0.0111 0.22 0.2533
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0251 0.0251
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0251 0.0251
Schistosoma mansoni tar DNA-binding protein 0.032 0.8685 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.032 0.8685 0.8685
Loa Loa (eye worm) hypothetical protein 0.0093 0.1657 0.1657
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.004 0 0.5
Loa Loa (eye worm) calpain family protein 1 0.0078 0.1182 0.1182
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0251 0.0289
Schistosoma mansoni tar DNA-binding protein 0.032 0.8685 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0152 0.3476 0.3476
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.032 0.8685 0.8685
Echinococcus granulosus calpain A 0.0111 0.22 0.2533
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0111 0.22 0.2533
Trypanosoma brucei calpain-like protein, putative 0.004 0 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0093 0.1657 0.1907
Loa Loa (eye worm) hypothetical protein 0.0078 0.1182 0.1182
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0093 0.1657 0.1657
Schistosoma mansoni tar DNA-binding protein 0.032 0.8685 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1657 0.1657
Brugia malayi Calcitonin receptor-like protein seb-1 0.0152 0.3476 0.3476
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0093 0.1657 0.1657
Trypanosoma brucei calpain-like protein, putative 0.004 0 0.5
Loa Loa (eye worm) calpain family protein 1 0.0106 0.205 0.205
Schistosoma mansoni tar DNA-binding protein 0.032 0.8685 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0093 0.1657 0.1907
Loa Loa (eye worm) hypothetical protein 0.0094 0.1677 0.1677
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0251 0.0289
Schistosoma mansoni hypothetical protein 0.0048 0.0251 0.0289
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0111 0.22 0.2533
Loa Loa (eye worm) hypothetical protein 0.0048 0.0251 0.0251
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.004 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.004 0 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0093 0.1657 0.1907
Schistosoma mansoni hypothetical protein 0.0048 0.0251 0.0289
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0251 0.0289
Loa Loa (eye worm) RNA binding protein 0.032 0.8685 0.8685
Loa Loa (eye worm) transcription factor SMAD2 0.0362 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0251 0.0289
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.004 0 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.032 0.8685 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0808 0.0808

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 88 % The compound was evaluated for irreversible inhibition of HIV-1 protease at 20 microM ChEMBL. No reference
Inhibition (binding) = 88 % The compound was evaluated for irreversible inhibition of HIV-1 protease at 20 microM ChEMBL. No reference
K inact (binding) = 1.8 mM The compound was evaluated for irreversible inhibition of HIV-1 protease at pH 6.5 ChEMBL. No reference
K inact (binding) = 1.8 mM The compound was evaluated for irreversible inhibition of HIV-1 protease at pH 6.5 ChEMBL. No reference
Ratio (binding) = 140000 M-1 min-1 Bimolecular rate constant is the ratio of Vinact/Kinact ChEMBL. No reference
Vinact (binding) = 0.26 min-1 Maximal inactivation rate of the compound towards HIV-1 protease was evaluated ChEMBL. No reference
Vinact (binding) = 0.26 min-1 Maximal inactivation rate of the compound towards HIV-1 protease was evaluated ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.