Detailed information for compound 1505317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.471 | Formula: C25H24N2O
  • H donors: 1 H acceptors: 0 LogP: 5.09 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC[C@H]1ON([C@H](C1)c1cc2ccccc2c2c1cccc2)Cc1ccccc1
  • InChi: 1S/C25H24N2O/c26-16-20-15-25(27(28-20)17-18-8-2-1-3-9-18)24-14-19-10-4-5-11-21(19)22-12-6-7-13-23(22)24/h1-14,20,25H,15-17,26H2/t20-,25+/m0/s1
  • InChiKey: AITWXFPAQNDRGX-NBGIEHNGSA-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 Calcitonin receptor-like protein seb-1 0.0048 0.0054 0.0674
Loa Loa (eye worm) hypothetical protein 0.026 0.0799 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.026 0.0799 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0054 0.0674
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0039 0.0023 0.0164
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0093 0.0212 0.2652
Mycobacterium ulcerans lipase LipD 0.026 0.0799 0.0388
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.2652
Leishmania major hypothetical protein, conserved 0.026 0.0799 0.8715
Brugia malayi Muscleblind-like protein 0.0145 0.0394 0.493
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.026 0.0799 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0057 0.0083 0.0155
Loa Loa (eye worm) X11 protein 0.0067 0.0118 0.148
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0093 0.0212 0.2652
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0037 0.0457
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0093 0.0212 0.256
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.026 0.0799 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.001 0.0124
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.001 0.5
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0029 0.0207
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.0212 0.256
Echinococcus multilocularis muscleblind protein 1 0.0145 0.0394 0.4866
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0054 0.0674
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.0212 0.256
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.026 0.0799 0.0388
Trichomonas vaginalis penicillin-binding protein, putative 0.026 0.0799 1
Mycobacterium tuberculosis Probable hydrolase 0.026 0.0799 0.0388
Leishmania major DNA polymerase eta, putative 0.0043 0.0037 0.0294
Echinococcus granulosus beta LACTamase domain containing family member 0.026 0.0799 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0093 0.0212 0.256
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.026 0.0799 0.0388
Loa Loa (eye worm) hypothetical protein 0.026 0.0799 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0114 0.0286 0.3505
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.001 0.0124
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.0212 0.256
Trichomonas vaginalis penicillin-binding protein, putative 0.026 0.0799 1
Mycobacterium tuberculosis Conserved protein 0.026 0.0799 0.0388
Trichomonas vaginalis D-aminoacylase, putative 0.026 0.0799 1
Loa Loa (eye worm) beta-lactamase 0.026 0.0799 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0114 0.0286 0.3505
Echinococcus multilocularis beta LACTamase domain containing family member 0.026 0.0799 1
Schistosoma mansoni amyloid beta A4 protein related 0.0067 0.0118 0.148
Trypanosoma brucei hypothetical protein, conserved 0.026 0.0799 0.1667
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0029 0.0207
Onchocerca volvulus 0.026 0.0799 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.1658 0.5729 0.5538
Loa Loa (eye worm) hypothetical protein 0.0145 0.0394 0.493
Schistosoma mansoni lipoxygenase 0.008 0.0165 0.2068
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.0915 1
Echinococcus multilocularis sodium channel protein 0.0039 0.0023 0.0164
Mycobacterium tuberculosis Probable conserved lipoprotein 0.026 0.0799 0.0388
Loa Loa (eye worm) hypothetical protein 0.0048 0.0054 0.0674
Loa Loa (eye worm) hypothetical protein 0.0145 0.0394 0.493
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0372 0.3998
Echinococcus granulosus muscleblind protein 0.0145 0.0394 0.4866
Schistosoma mansoni lipoxygenase 0.0114 0.0286 0.3586
Loa Loa (eye worm) hypothetical protein 0.026 0.0799 1
Trypanosoma cruzi hypothetical protein, conserved 0.026 0.0799 0.8715
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.006 0.0558
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.0915 1
Trichomonas vaginalis esterase, putative 0.026 0.0799 1
Schistosoma mansoni DNA polymerase eta 0.0043 0.0037 0.0457
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0037 0.0294
Plasmodium vivax hypothetical protein, conserved 0.026 0.0799 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.026 0.0799 0.0388
Brugia malayi beta-lactamase 0.026 0.0799 1
Trypanosoma cruzi hypothetical protein, conserved 0.026 0.0799 0.8715
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.001 0.0124
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.0212 0.256
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0029 0.004
Echinococcus granulosus voltage dependent calcium channel 0.0093 0.0212 0.256
Brugia malayi beta-lactamase family protein 0.026 0.0799 1
Mycobacterium ulcerans beta-lactamase 0.026 0.0799 0.0388
Loa Loa (eye worm) calcium channel 0.0093 0.0212 0.2652
Mycobacterium tuberculosis Conserved protein 0.026 0.0799 0.0388
Trichomonas vaginalis D-aminoacylase, putative 0.026 0.0799 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0093 0.0212 0.2652
Brugia malayi hypothetical protein 0.0064 0.0109 0.1365
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0057 0.0083 0.081
Trypanosoma brucei DNA polymerase eta, putative 0.0043 0.0037 0.0056
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.026 0.0799 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0093 0.0212 0.256
Mycobacterium ulcerans esterase/lipase LipP 0.026 0.0799 0.0388
Loa Loa (eye worm) hypothetical protein 0.026 0.0799 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.0372 0.0765
Onchocerca volvulus 0.026 0.0799 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0037 0.0457
Echinococcus multilocularis amyloid beta A4 protein 0.0067 0.0118 0.1373
Mycobacterium ulcerans lipoprotein LpqF 0.1378 0.4739 0.4505
Onchocerca volvulus 0.026 0.0799 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.026 0.0799 0.0388
Brugia malayi abnormal cell lineage protein 10 (Protein lin-10), putative 0.006 0.0093 0.117
Echinococcus multilocularis dna polymerase eta 0.0043 0.0037 0.0337
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.026 0.0799 0.0388
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.0212 0.256
Trichomonas vaginalis D-aminoacylase, putative 0.026 0.0799 1
Mycobacterium tuberculosis Conserved protein 0.026 0.0799 0.0388
Loa Loa (eye worm) hypothetical protein 0.0064 0.0109 0.1365
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.1378 0.4739 1
Echinococcus granulosus amyloid beta A4 protein 0.0067 0.0118 0.1373
Loa Loa (eye worm) hypothetical protein 0.026 0.0799 1
Echinococcus multilocularis muscleblind protein 0.0145 0.0394 0.4866
Schistosoma mansoni voltage-gated cation channel 0.0093 0.0212 0.2652
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.001 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.0212 0.256
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.0372 0.3998
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.1378 0.4739 0.4505
Trypanosoma brucei beta lactamase 0.1378 0.4739 1
Mycobacterium tuberculosis Probable lipase LipD 0.026 0.0799 0.0388
Leishmania major mitochondrial DNA polymerase beta 0.0293 0.0915 1
Loa Loa (eye worm) hypothetical protein 0.026 0.0799 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0029 0.0207
Brugia malayi beta-lactamase family protein 0.026 0.0799 1
Toxoplasma gondii ABC1 family protein 0.026 0.0799 1
Echinococcus granulosus dna polymerase eta 0.0043 0.0037 0.0337
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0293 0.0915 0.1913
Mycobacterium ulcerans hypothetical protein 0.026 0.0799 0.0388
Loa Loa (eye worm) hypothetical protein 0.0036 0.001 0.0124

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 32 uM Cytotoxicity against human A549 cells by SRB assay ChEMBL. 21093966
IC50 (functional) = 43 uM Cytotoxicity against human MOLT3 cells after 20 hrs by MTS assay ChEMBL. 21093966
IC50 (functional) = 50 uM Cytotoxicity against human HeLa cells after 20 hrs by MTS assay ChEMBL. 21093966
IC50 (functional) = 55 uM Cytotoxicity against human THP1 cells after 20 hrs by MTS assay ChEMBL. 21093966
IC50 (functional) = 154 uM Cytotoxicity against human U937 cells after 20 hrs by MTS assay ChEMBL. 21093966

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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