Detailed information for compound 90682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.668 | Formula: C29H41N5O2
  • H donors: 2 H acceptors: 3 LogP: 4.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)NCCN1CCC(CC1)NC(=O)c1nn(c2c1cccc2)C(C)C
  • InChi: 1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)31-23-7-10-33(11-8-23)12-9-30-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,36)(H,31,35)/t20-,21+,22-,29?
  • InChiKey: MPHUSVKCAAHIFS-GZVDNEBNSA-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
Schistosoma mansoni hypothetical protein 0.0066 0.0652 0.0648
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.4021 0.5
Schistosoma mansoni tar DNA-binding protein 0.0313 0.5904 0.5903
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0004 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0082 0.0078
Loa Loa (eye worm) TAR-binding protein 0.0313 0.5904 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.0082 0.0138
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0075 0.0071
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.0082 0.2458
Entamoeba histolytica hypothetical protein 0.0037 0.0026 0.0327
Schistosoma mansoni hypothetical protein 0.0505 1 1
Loa Loa (eye worm) RNA binding protein 0.0313 0.5904 1
Brugia malayi RNA binding protein 0.0313 0.5904 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.1305 0.2206
Schistosoma mansoni tar DNA-binding protein 0.0313 0.5904 0.5903
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.0683 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.0683 0.0679
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0075 0.0071
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.0683 0.1156
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0004 0.5
Echinococcus granulosus tar DNA binding protein 0.0313 0.5904 0.5903
Schistosoma mansoni hypothetical protein 0.0505 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0026 0.0022
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0321 0.4675
Entamoeba histolytica hypothetical protein 0.0037 0.0026 0.0327
Schistosoma mansoni tar DNA-binding protein 0.0313 0.5904 0.5903
Schistosoma mansoni tar DNA-binding protein 0.0313 0.5904 0.5903
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.0683 0.0679
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0321 0.4675
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0683 1
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.0082 0.2458
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.0082 0.0138
Entamoeba histolytica hypothetical protein 0.0037 0.0026 0.0327
Brugia malayi hypothetical protein 0.0037 0.0026 0.0044
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0683 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.0683 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0321 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0652 0.1098
Echinococcus multilocularis tar DNA binding protein 0.0313 0.5904 0.5903
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.1305 0.2206
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0313 0.5904 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0321 1
Entamoeba histolytica hypothetical protein 0.0037 0.0026 0.0327
Schistosoma mansoni hypothetical protein 0.0037 0.0026 0.0022
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.0082 0.0138
Brugia malayi TAR-binding protein 0.0313 0.5904 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.0683 0.0679
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.0082 0.0078
Brugia malayi RNA recognition motif domain containing protein 0.0313 0.5904 1
Schistosoma mansoni tar DNA-binding protein 0.0313 0.5904 0.5903
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0652 0.1103
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.0683 0.1151
Brugia malayi beta-NAC-like protein 0.0036 0.0004 0.0006
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0321 1
Leishmania major hypothetical protein, conserved 0.0051 0.0321 0.4675
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0004 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.1305 0.2211
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.004 0.0082 0.2458
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0321 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0026 0.0022
Echinococcus multilocularis geminin 0.0505 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0321 0.0538
Loa Loa (eye worm) hypothetical protein 0.004 0.0082 0.0132
Brugia malayi hypothetical protein 0.0051 0.0321 0.0544
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0026 0.0022
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.1305 0.2211
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0321 0.4675
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0683 1

Activities

Activity type Activity value Assay description Source Reference
Relaxation (functional) = 1 % Antagonistic activity by ability to block serotonin induced relaxation (mediated by activation of 5-hydroxytryptamine 4 receptor) in carbamylcholine (10e-6 M) contracted esophagus at a concentration of 10e-6 M. ChEMBL. 9599243
Relaxation (functional) = 1 % Antagonistic activity by ability to block serotonin induced relaxation (mediated by activation of 5-hydroxytryptamine 4 receptor) in carbamylcholine (10e-6 M) contracted esophagus at a concentration of 10e-6 M. ChEMBL. 9599243
Relaxation (functional) = 38.5 % Antagonistic activity by ability to block serotonin induced relaxation (mediated by activation of 5-hydroxytryptamine 4 receptor) in carbamylcholine (10e-6 M) contracted esophagus at a concentration of 10e-7 M. ChEMBL. 9599243
Relaxation (functional) = 38.5 % Antagonistic activity by ability to block serotonin induced relaxation (mediated by activation of 5-hydroxytryptamine 4 receptor) in carbamylcholine (10e-6 M) contracted esophagus at a concentration of 10e-7 M. ChEMBL. 9599243

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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