Detailed information for compound 1114085

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 610.746 | Formula: C35H42N6O4
  • H donors: 1 H acceptors: 3 LogP: 4.09 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OCCCCCN1CCN(CC1)C(=O)c1ccccc1NCc1ccncc1)N=C[C@H]1N(C2=O)CCC1
  • InChi: 1S/C35H42N6O4/c1-44-32-22-29-31(38-25-27-8-7-16-41(27)35(29)43)23-33(32)45-21-6-2-5-15-39-17-19-40(20-18-39)34(42)28-9-3-4-10-30(28)37-24-26-11-13-36-14-12-26/h3-4,9-14,22-23,25,27,37H,2,5-8,15-21,24H2,1H3/t27-/m0/s1
  • InChiKey: OSUIWAZYWFTOBU-MHZLTWQESA-N  


Substructure search Similarity search

Network

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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
Brugia malayi Cathepsin L-like precursor 0.0019 0.0824 0.0649
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.1226 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.1226 0.1684
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.2818 0.3537
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.1226 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.4575 1
Toxoplasma gondii exonuclease III APE 0.0021 0.1226 1
Brugia malayi Cathepsin L-like precursor 0.0019 0.0824 0.0649
Brugia malayi Papain family cysteine protease containing protein 0.0019 0.0824 0.0649
Echinococcus multilocularis cathepsin L cysteine protease 0.0019 0.0824 0.1624
Onchocerca volvulus 0.003 0.2818 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.1226 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0376 0.0516
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.1226 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.7281 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.4575 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Schistosoma mansoni ap endonuclease 0.0021 0.1226 0.1501
Loa Loa (eye worm) hypothetical protein 0.0019 0.0824 0.1131
Schistosoma mansoni cathepsin F (C01 family) 0.0019 0.0824 0.048
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.7281 1
Brugia malayi Cathepsin L-like precursor 0.0019 0.0824 0.0649
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0019 0.0824 0.1624
Schistosoma mansoni cathepsin F (C01 family) 0.0019 0.0824 0.048
Schistosoma mansoni hypothetical protein 0.0038 0.4204 0.906
Echinococcus multilocularis cysteine protease 0.0019 0.0824 0.1624
Echinococcus multilocularis GPCR, family 2 0.0017 0.0634 0.1201
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1226 1
Schistosoma mansoni intermediate filament proteins 0.003 0.2818 0.5541
Entamoeba histolytica hypothetical protein 0.004 0.4575 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0019 0.0824 0.1131
Echinococcus multilocularis cathepsin L cysteine protease 0.0019 0.0824 0.1624
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.1226 0.2522
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.1226 0.2522
Loa Loa (eye worm) intermediate filament protein 0.003 0.2818 0.387
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.1226 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2721 0.3738
Schistosoma mansoni ap endonuclease 0.0021 0.1226 0.1501
Leishmania major cathepsin L-like protease 0.0071 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Entamoeba histolytica hypothetical protein 0.004 0.4575 1
Echinococcus granulosus lamin dm0 0.003 0.2818 0.6076
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0634 0.1201
Loa Loa (eye worm) hypothetical protein 0.0017 0.0634 0.0871
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0634 0.1201
Entamoeba histolytica hypothetical protein 0.004 0.4575 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0019 0.0824 0.1131
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0071 1 1
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0634 0.0375
Loa Loa (eye worm) hypothetical protein 0.0038 0.4204 0.5775
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.7281 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0019 0.0824 0.1624
Brugia malayi hypothetical protein 0.004 0.4575 0.6081
Echinococcus granulosus intermediate filament protein 0.003 0.2818 0.6076
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0634 0.0375
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1226 1
Onchocerca volvulus 0.003 0.2818 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0634 0.1201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Schistosoma mansoni hypothetical protein 0.004 0.4575 1
Brugia malayi Cathepsin L-like precursor 0.0019 0.0824 0.0649
Echinococcus multilocularis lamin 0.003 0.2818 0.6076
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.1226 0.1232
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.2818 0.387
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.1226 0.0438
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0064 0.892 0.8824
Trypanosoma cruzi cysteine peptidase, putative 0.0071 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.4204 0.5545
Echinococcus granulosus lamin 0.003 0.2818 0.6076
Brugia malayi Cathepsin L-like precursor 0.0019 0.0824 0.0649
Echinococcus granulosus GPCR family 2 0.0017 0.0634 0.1201
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.1226 0.5
Brugia malayi intermediate filament protein 0.003 0.2818 0.3537
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0019 0.0824 0.1624
Loa Loa (eye worm) ctsf protein 0.0019 0.0824 0.1131
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0055 0.7337 0.7098
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.1226 0.0438
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.4575 1
Echinococcus multilocularis musashi 0.003 0.2818 0.6076
Echinococcus multilocularis cysteine protease 0.0019 0.0824 0.1624
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.1226 0.0438
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.1226 0.5
Echinococcus granulosus cathepsin l1 0.0019 0.0824 0.1624
Loa Loa (eye worm) hypothetical protein 0.003 0.2818 0.387
Echinococcus granulosus cathepsin l cysteine peptidase 0.0019 0.0824 0.1624
Loa Loa (eye worm) hypothetical protein 0.0055 0.7281 1
Loa Loa (eye worm) cysteine protease 0.0019 0.0824 0.1131
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0071 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.1226 0.1073
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0634 0.0871
Loa Loa (eye worm) fibroinase 0.0019 0.0824 0.1131
Schistosoma mansoni lamin 0.003 0.2818 0.5541
Trypanosoma cruzi cysteine peptidase, putative 0.0071 1 1
Echinococcus multilocularis lamin dm0 0.003 0.2818 0.6076
Brugia malayi Cathepsin L-like precursor 0.0019 0.0824 0.0649
Leishmania major cathepsin L-like protease 0.0071 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0634 0.1201
Loa Loa (eye worm) hypothetical protein 0.0014 0.0096 0.0132
Entamoeba histolytica hypothetical protein 0.004 0.4575 1
Trypanosoma cruzi cruzipain precursor, putative 0.0071 1 1
Schistosoma mansoni lamin 0.003 0.2818 0.5541

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.15 uM Cytotoxicity against human KB cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 0.16 uM Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 0.17 uM Cytotoxicity against human PC3 cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 0.17 uM Cytotoxicity against human A2780 cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 1.8 uM Cytotoxicity against human SiHa cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 2 uM Cytotoxicity against human A549 cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 2 uM Cytotoxicity against human ZR-75-1 cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 2.3 uM Cytotoxicity against human HOP62 cells after 48 hrs by SRB assay ChEMBL. 20444601
GI50 (functional) = 25 uM Cytotoxicity against human COLO205 cells after 48 hrs by SRB assay ChEMBL. 20444601

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.

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