Detailed information for compound 505126

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.598 | Formula: C22H44N2O
  • H donors: 3 H acceptors: 1 LogP: 5.91 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCC/C=C\1/CCC[C@@H]([C@H]1NCCN)O
  • InChi: 1S/C22H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21(25)22(20)24-19-18-23/h15,21-22,24-25H,2-14,16-19,23H2,1H3/b20-15-/t21-,22-/m0/s1
  • InChiKey: GPJGUKGMMXCUOH-UDONWXPHSA-N  

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
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0204881 0.16882 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0439052 0.377148 1
Schistosoma mansoni N-myristoyltransferase 0.0204881 0.16882 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0439052 0.377148 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.00373322 0.0197626 1
Giardia lamblia CDC72 0.0204881 0.16882 1
Echinococcus granulosus CREB binding protein 0.00236495 0.00759001 0.0449591
Mycobacterium ulcerans hypothetical protein 0.0228975 0.190255 0.138181
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.00659208 0.0451961 0.0846915
Loa Loa (eye worm) choline O-acetyltransferase 0.0127706 0.100163 0.59331
Leishmania major N-myristoyl transferase, putative 0.0204881 0.16882 0.425567
Leishmania major mitochondrial DNA topoisomerase II 0.00659208 0.0451961 0.0846915
Trypanosoma cruzi N-myristoyl transferase, putative 0.0204881 0.16882 0.425567
Echinococcus granulosus choline O acetyltransferase 0.0127706 0.100163 0.59331
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0154619 0.124105 1
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.113917 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.00373322 0.0197626 1
Chlamydia trachomatis DNA gyrase subunit B 0.0083038 0.0604243 0.476335
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.00479939 0.0292477 0.0909035
Trypanosoma brucei N-myristoyltransferase 0.0204881 0.16882 0.425567
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.00373322 0.0197626 0.117063
Schistosoma mansoni DNA topoisomerase II 0.00373322 0.0197626 0.117063
Plasmodium falciparum DNA gyrase subunit A 0.0154619 0.124105 0.700015
Mycobacterium leprae PROBABLE NAPHTHOATE SYNTHASE MENB (DIHYDROXYNAPHTHOIC ACID SYNTHETASE) (DHNA SYNTHETASE) 0.113917 1 1
Echinococcus multilocularis CREB binding protein 0.00236495 0.00759001 0.0449591
Echinococcus multilocularis CREB binding protein 0.00970274 0.0728697 0.431641
Brugia malayi DNA topoisomerase II, alpha isozyme 0.00373322 0.0197626 0.117063
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0204881 0.16882 1
Toxoplasma gondii hypothetical protein 0.00715937 0.0502429 0.292118
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0439052 0.377148 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062415 0.0420773 0.0760917
Brugia malayi Probable DNA topoisomerase II 0.00373322 0.0197626 0.117063
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0062415 0.0420773 0.0760917
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.00669211 0.046086 0.0345156
Loa Loa (eye worm) CBP-B 0.00984078 0.0740978 0.438916
Loa Loa (eye worm) hypothetical protein 0.00668655 0.0460366 0.272696
Brugia malayi N-myristoyltransferase 2 0.0204881 0.16882 1
Plasmodium falciparum DNA gyrase subunit B 0.0083038 0.0604243 0.272792
Loa Loa (eye worm) hypothetical protein 0.00179269 0.00249894 0.0148024
Trichomonas vaginalis N-myristoyl transferase, putative 0.0204881 0.16882 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0154619 0.124105 0.700015
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0062415 0.0420773 0.0760917
Trypanosoma brucei N-myristoyl transferase, putative 0.0204881 0.16882 0.425567
Echinococcus granulosus CREB binding protein 0.00871337 0.0640679 0.379504
Mycobacterium ulcerans naphthoate synthase 0.113917 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.00659208 0.0451961 0.0846915
Loa Loa (eye worm) TOPoisomerase family member 0.00373322 0.0197626 0.117063
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0210077 0.173443 0.438313
Schistosoma mansoni choline o-acyltransferase 0.0127706 0.100163 0.59331
Brugia malayi TAZ zinc finger family protein 0.0141624 0.112544 0.666653
Trichomonas vaginalis N-myristoyl transferase, putative 0.0134614 0.106308 0.580619
Echinococcus multilocularis CREB binding protein 0.00236495 0.00759001 0.0449591
Plasmodium vivax DNA gyrase subunit B, putative 0.0083038 0.0604243 0.272792
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0154619 0.124105 1
Brugia malayi Choline O-acetyltransferase 0.0127706 0.100163 0.59331
Loa Loa (eye worm) N-myristoyltransferase 2 0.0204881 0.16882 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0204881 0.16882 1
Leishmania major mitochondrial DNA polymerase beta 0.0439052 0.377148 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0154619 0.124105 0.0677762
Trypanosoma cruzi N-myristoyl transferase, putative 0.0204881 0.16882 0.425567
Mycobacterium ulcerans DNA gyrase subunit A 0.0154619 0.124105 0.0677762
Loa Loa (eye worm) hypothetical protein 0.00179269 0.00249894 0.0148024
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0062415 0.0420773 0.0760917
Echinococcus multilocularis choline O acetyltransferase 0.0127706 0.100163 0.59331
Echinococcus granulosus CREB binding protein 0.0141624 0.112544 0.666653
Echinococcus granulosus CREB binding protein 0.00236495 0.00759001 0.0449591
Mycobacterium tuberculosis Conserved hypothetical protein 0.0228975 0.190255 0.138181
Echinococcus granulosus DNA topoisomerase 2 alpha 0.00373322 0.0197626 0.117063
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.00373322 0.0197626 0.117063
Loa Loa (eye worm) hypothetical protein 0.0127706 0.100163 0.59331
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0204881 0.16882 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0210077 0.173443 0.438313
Onchocerca volvulus DNA topoisomerase 2 homolog 0.00373322 0.0197626 1
Chlamydia trachomatis DNA gyrase subunit B 0.00544494 0.0349908 0.267189
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0141624 0.112544 0.666653
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.00760683 0.0542237 0.109584
Brugia malayi Choline O-acetyltransferase 0.0127706 0.100163 0.59331
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0204881 0.16882 1
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0154619 0.124105 1
Echinococcus multilocularis CREB binding protein 0.00236495 0.00759001 0.0449591
Chlamydia trachomatis DNA gyrase subunit A 0.0154619 0.124105 1
Schistosoma mansoni CREB-binding protein 2 0.0141624 0.112544 0.666653
Trypanosoma brucei DNA topoisomerase ii 0.00659208 0.0451961 0.0846915
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0210077 0.173443 0.438313

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.14 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen epimastigotes after 72 hrs ChEMBL. 18024033
IC50 (functional) = 0.14 uM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen epimastigotes after 72 hrs ChEMBL. 18024033
IC50 (functional) = 1.1 uM Antileishmanial activity against Leishmania amazonensis IFLA/BR/67 proamastigotes at pH 8.0 after 72 hrs ChEMBL. 18024033
IC50 (functional) = 1.1 uM Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 proamastigotes after 72 hrs ChEMBL. 18024033
IC50 (functional) = 1.1 uM Antileishmanial activity against Leishmania donovani MHOM/BR/74/PP75 proamastigotes after 72 hrs ChEMBL. 18024033
IC50 (functional) = 1.1 uM Antileishmanial activity against Leishmania braziliensis MHOM/BR/75/M2903 proamastigotes after 72 hrs ChEMBL. 18024033
IC50 (functional) = 1.1 uM Antileishmanial activity against Leishmania donovani MHOM/BR/74/PP75 proamastigotes after 72 hrs ChEMBL. 18024033

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 18024033
Trypanosoma cruzi ChEMBL23 18024033
Leishmania braziliensis ChEMBL23 18024033

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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