Detailed information for compound 1518111

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.501 | Formula: C23H32BrN5O3S
  • H donors: 5 H acceptors: 4 LogP: 3.21 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCNCCNc1ccc2c3c1sc1c(O)ccc(c1c3nn2CCN(CC)CC)O.Br
  • InChi: 1S/C23H31N5O3S.BrH/c1-3-27(4-2)12-13-28-16-6-5-15(25-10-9-24-11-14-29)22-19(16)21(26-28)20-17(30)7-8-18(31)23(20)32-22;/h5-8,24-25,29-31H,3-4,9-14H2,1-2H3;1H
  • InChiKey: QYSGQOQXUKFLIA-UHFFFAOYSA-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
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0344 0.6212 0.6212
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Giardia lamblia PHD finger protein 15 0.0033 0.0172 1
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0419 0.0419
Brugia malayi Carboxylesterase family protein 0.0091 0.1307 0.1307
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0091 0.1307 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0091 0.1307 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0165 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0091 0.1307 0.1307
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0047 1
Brugia malayi PHD-finger family protein 0.0033 0.0172 0.0172
Echinococcus multilocularis para nitrobenzyl esterase 0.0091 0.1307 0.1307
Echinococcus multilocularis BC026374 protein (S09 family) 0.0091 0.1307 0.1307
Loa Loa (eye worm) carboxylesterase 0.0091 0.1307 0.1307
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0305 0.0305
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.2128 0.2128
Echinococcus multilocularis snurportin 1 0.0344 0.6212 0.6212
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0172 0.0172
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0305 0.0305
Brugia malayi Carboxylesterase family protein 0.0091 0.1307 0.1307
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0165 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.161 0.161
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0047 0.0358
Plasmodium falciparum phd finger protein, putative 0.0033 0.0172 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0539 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0091 0.1307 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0305 0.0305
Onchocerca volvulus 0.0091 0.1307 0.2552
Loa Loa (eye worm) pax transcription factor protein 2 0.0262 0.4621 0.4621
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0091 0.1307 0.1307
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0091 0.1307 0.5
Brugia malayi Carboxylesterase family protein 0.0091 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Loa Loa (eye worm) carboxylesterase 0.0539 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0091 0.1307 0.1307
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0091 0.1307 0.1307
Onchocerca volvulus 0.0091 0.1307 0.2552
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0091 0.1307 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0539 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0091 0.1307 0.1307
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0165 0.9597
Brugia malayi Bromodomain containing protein 0.0033 0.0172 0.0172
Echinococcus granulosus BC026374 protein S09 family 0.0091 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0033 0.0172 0.0172
Loa Loa (eye worm) carboxylesterase 0.0091 0.1307 0.1307
Schistosoma mansoni hypothetical protein 0.0189 0.3213 0.3213
Brugia malayi jmjC domain containing protein 0.0039 0.0305 0.0305
Leishmania major importin beta-1 subunit, putative 0.0026 0.0047 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0621 0.0621
Loa Loa (eye worm) hypothetical protein 0.0032 0.0165 0.0165
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.0845 0.0845
Echinococcus granulosus para nitrobenzyl esterase 0.0091 0.1307 0.1307
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0621 0.0621
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0539 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0621 0.0621
Loa Loa (eye worm) hypothetical protein 0.0056 0.0623 0.0623
Onchocerca volvulus 0.0262 0.4621 1
Loa Loa (eye worm) hypothetical protein 0.0539 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0621 0.0621
Brugia malayi hypothetical protein 0.0091 0.1307 0.1307
Plasmodium vivax importin-beta 2, putative 0.0032 0.0165 0.9597
Schistosoma mansoni neuroligin 3 (S09 family) 0.0091 0.1307 0.1307
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0172 0.0172
Echinococcus multilocularis geminin 0.0189 0.3213 0.3213
Brugia malayi MH2 domain containing protein 0.0133 0.2128 0.2128
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0172 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0305 0.0305
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0539 1 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0172 0.0172
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Schistosoma mansoni hypothetical protein 0.0189 0.3213 0.3213
Brugia malayi jmjC domain containing protein 0.0107 0.161 0.161
Echinococcus granulosus importin subunit beta 1 0.0032 0.0165 0.0165
Echinococcus granulosus peregrin 0.0033 0.0172 0.0172
Schistosoma mansoni acetylcholinesterase 0.0091 0.1307 0.1307
Echinococcus multilocularis acetylcholinesterase 0.0539 1 1
Schistosoma mansoni jumonji domain containing protein 0.0085 0.1184 0.1184
Brugia malayi RNA, U transporter 1 0.0092 0.1317 0.1317
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.161 0.161
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.2128 0.2128
Trichomonas vaginalis spcc417.12 protein, putative 0.0091 0.1307 1
Schistosoma mansoni hypothetical protein 0.0344 0.6212 0.6212
Entamoeba histolytica hypothetical protein 0.0026 0.0047 1
Onchocerca volvulus 0.0091 0.1307 0.2552
Echinococcus granulosus acetylcholinesterase 0.0539 1 1
Brugia malayi Importin beta-1 subunit 0.0032 0.0165 0.0165
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0419 0.0419
Onchocerca volvulus 0.0091 0.1307 0.2552
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0305 0.0305
Brugia malayi Pax transcription factor protein 2 0.0262 0.4621 0.4621
Schistosoma mansoni gliotactin 0.0091 0.1307 0.1307
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0172 1
Plasmodium falciparum importin beta, putative 0.0032 0.0165 0.9597
Schistosoma mansoni hypothetical protein 0.0033 0.0172 0.0172
Echinococcus granulosus geminin 0.0189 0.3213 0.3213
Echinococcus multilocularis neuroligin 0.0091 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Brugia malayi Carboxylesterase family protein 0.0091 0.1307 0.1307
Schistosoma mansoni importin beta-1 0.0032 0.0165 0.0165
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0279 0.0279
Schistosoma mansoni BC026374 protein (S09 family) 0.0091 0.1307 0.1307
Onchocerca volvulus 0.0091 0.1307 0.2552
Loa Loa (eye worm) hypothetical protein 0.0091 0.1307 0.1307
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.0038 0.0279 0.0279
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0172 0.0172
Echinococcus granulosus snurportin 1 0.0344 0.6212 0.6212
Echinococcus granulosus carboxylesterase 5A 0.0539 1 1
Echinococcus granulosus neuroligin 0.0091 0.1307 0.1307
Brugia malayi Carboxylesterase family protein 0.0539 1 1
Schistosoma mansoni hypothetical protein 0.0038 0.0279 0.0279
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0047 0.0358
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0172 1
Echinococcus multilocularis acetylcholinesterase 0.0539 1 1
Echinococcus granulosus acetylcholinesterase 0.0539 1 1
Echinococcus multilocularis peregrin 0.0033 0.0172 0.0172
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0047 0.0358

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 50 mg kg-1 In vivo for the optimal dose for activity against P388 leukemia per injection ChEMBL. 3397990
T/C (functional) = 138 % Percentage ratio of treated animals to cured animals against P388 leukemia (day 30 surv) ChEMBL. 3397990

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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