Detailed information for compound 1085493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 649.376 | Formula: C30H27Br2N5O2
  • H donors: 0 H acceptors: 3 LogP: 7.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: BrCCCCC(=O)O/N=C\1/c2c(nc3c(c2c2c1cccc2)cc(cc3)Br)N1CCN(CC1)c1ccccn1
  • InChi: 1S/C30H27Br2N5O2/c31-13-5-3-10-26(38)39-35-29-22-8-2-1-7-21(22)27-23-19-20(32)11-12-24(23)34-30(28(27)29)37-17-15-36(16-18-37)25-9-4-6-14-33-25/h1-2,4,6-9,11-12,14,19H,3,5,10,13,15-18H2/b35-29+
  • InChiKey: JHANQLDSOVBLNV-OZMGXUMRSA-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 lamin 0.0029 0.1295 0.4465
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.29 0.5
Onchocerca volvulus 0.0029 0.1295 0.15
Onchocerca volvulus 0.0029 0.1295 0.15
Loa Loa (eye worm) intermediate filament protein 0.0029 0.1295 0.1295
Brugia malayi hypothetical protein 0.0132 0.8632 0.8632
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.29 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.1257 0.1257
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0333 0.0333
Echinococcus granulosus lamin dm0 0.0029 0.1295 0.1295
Brugia malayi intermediate filament protein 0.0029 0.1295 0.1295
Onchocerca volvulus Huntingtin homolog 0.0132 0.8632 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.29 0.5
Echinococcus granulosus intermediate filament protein 0.0029 0.1295 0.1295
Trypanosoma brucei protein kinase, putative 0.0052 0.29 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.8632 0.8632
Echinococcus multilocularis muscleblind protein 1 0.0151 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.29 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 1 1
Onchocerca volvulus Huntingtin homolog 0.0132 0.8632 1
Echinococcus multilocularis musashi 0.0029 0.1295 0.1295
Loa Loa (eye worm) hypothetical protein 0.0013 0.0185 0.0185
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.29 0.5
Loa Loa (eye worm) hypothetical protein 0.0151 1 1
Echinococcus multilocularis lamin 0.0029 0.1295 0.1295
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.29 0.5
Echinococcus multilocularis muscleblind protein 0.0151 1 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0333 0.0333
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.29 0.29
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.1295 0.1295
Loa Loa (eye worm) hypothetical protein 0.0132 0.8632 0.8632
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.29 0.29
Loa Loa (eye worm) hypothetical protein 0.0029 0.1295 0.1295
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0223 0.0223
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.29 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.29 0.29
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.29 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.29 0.5
Echinococcus granulosus muscleblind protein 0.0151 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.1295 0.1295
Schistosoma mansoni intermediate filament proteins 0.0029 0.1295 0.4465
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.29 0.29
Loa Loa (eye worm) hypothetical protein 0.0013 0.0185 0.0185
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.29 0.29
Loa Loa (eye worm) hypothetical protein 0.0014 0.0223 0.0223
Schistosoma mansoni lamin 0.0029 0.1295 0.4465
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.29 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.29 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.29 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.29 1
Brugia malayi MAP kinase sur-1 0.0052 0.29 0.29
Echinococcus multilocularis lamin dm0 0.0029 0.1295 0.1295
Echinococcus granulosus lamin 0.0029 0.1295 0.1295
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0223 0.0223
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.29 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 10 % Stability of the compound in 80% human blood serum assessed as hydrolysis to 2-bromo-6-(1H-imidazol-1-yl)-7H-indeno[2,1-c]quinolin-7-one oxime at 1 mg after 24 hrs at 37 degC by LC-MS analysis ChEMBL. 21334792
Activity (ADMET) = 79 % Cytotoxicity against human U937 cells assessed as cell viability at 10 ug/ml after 72 hrs by MTT assay ChEMBL. 21334792
Activity (ADMET) = 80 % Cytotoxicity against human U937 cells assessed as cell viability at 20 ug/ml after 72 hrs by MTT assay ChEMBL. 21334792
Activity (ADMET) = 94 % Cytotoxicity against human U937 cells assessed as cell viability at 5 ug/ml after 72 hrs by MTT assay ChEMBL. 21334792
Activity (ADMET) = 99 % Cytotoxicity against human U937 cells assessed as cell viability at 1.25 ug/ml after 72 hrs by MTT assay ChEMBL. 21334792
MIC (functional) = 2.03 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 16 to 24 hrs by microplate alamar blue assay ChEMBL. 21334792

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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