Detailed information for compound 455934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 580.499 | Formula: C26H26BrN7O2S
  • H donors: 4 H acceptors: 4 LogP: 6.94 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: BrC(=C)C(=O)Nc1ccc2c(c1)cc([nH]2)C(=O)NCCCCCCNc1nsc2n1c1ccccc1n2
  • InChi: 1S/C26H26BrN7O2S/c1-16(27)23(35)30-18-10-11-19-17(14-18)15-21(31-19)24(36)28-12-6-2-3-7-13-29-25-33-37-26-32-20-8-4-5-9-22(20)34(25)26/h4-5,8-11,14-15,31H,1-3,6-7,12-13H2,(H,28,36)(H,29,33)(H,30,35)
  • InChiKey: ZVPWGUPAEOFMFR-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
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.004 0.5
Leishmania major ABC-thiol transporter 0.003 0.004 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.004 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0132 0.0664 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.004 0.5
Entamoeba histolytica multidrug resistance protein, putative 0.003 0.004 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.004 1
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.003 0.004 0.5
Schistosoma mansoni P2X receptor subunit 0.0132 0.0664 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.003 0.004 0.5
Giardia lamblia MRP-like ABC transporter 0.003 0.004 1
Echinococcus multilocularis p2X purinoceptor 4 0.0132 0.0664 1
Trypanosoma brucei p-glycoprotein 0.003 0.004 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0132 0.0664 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.004 0.5
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.003 0.004 0.5
Schistosoma mansoni P2X receptor subunit 0.0132 0.0664 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1669 1 1
Schistosoma mansoni P2X receptor subunit 0.0132 0.0664 1
Loa Loa (eye worm) hypothetical protein 0.1669 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0132 0.0664 1
Brugia malayi ABC transporter transmembrane region family protein 0.003 0.004 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0132 0.0664 1
Entamoeba histolytica hypothetical protein 0.003 0.004 0.5
Entamoeba histolytica ABC transporter, putative 0.003 0.004 0.5
Giardia lamblia ABC transporter, putative 0.003 0.004 1
Leishmania major p-glycoprotein e 0.003 0.004 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0039 0.0039
Schistosoma mansoni P2X receptor subunit 0.0132 0.0664 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.003 0.004 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.003 0.004 1
Loa Loa (eye worm) hypothetical protein 0.003 0.004 0.004
Echinococcus granulosus p2X purinoceptor 4 0.0132 0.0664 1
Brugia malayi multidrug resistance related protein 1 0.003 0.004 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.003 0.004 0.5
Toxoplasma gondii hypothetical protein 0.1669 1 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.003 0.004 0.004
Trypanosoma brucei multidrug resistance-associated protein, putative 0.003 0.004 0.5
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.004 0.5
Trypanosoma brucei multidrug resistance protein E 0.003 0.004 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.1669 1 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.003 0.004 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.003 0.004 0.5
Leishmania major pentamidine resistance protein 1 0.003 0.004 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Induction of apoptosis in HL60 cells assessed as morphological changes at 3 uM after 4 hrs by phase contrast microscopy ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in HL60 cells assessed as chromatin condensation at 3 uM after 4 hrs by fluorescence microscopy ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in HL60 cells assessed as DNA fragmentation at 3 uM after 4 hrs by gel electophoresis ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in U937 cells assessed as DNA fragmentation at 3 uM after 4 hrs by gel electophoresis ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in HL60 cells assessed as cytochrome C release at 3 uM by western blot ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in HL60 cells assessed as capsase 3 cleavage at 3 uM by western blot ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in U937 cells assessed as capsase 3 cleavage at 3 uM by western blot ChEMBL. 17346961
Activity (functional) 0 Induction of apoptosis in HL60 cells assessed as PARP cleavage at 3 uM by western blot ChEMBL. 17346961
IC50 (functional) = 0.4 uM Antiproliferative activity against human U937 cells by MTT assay ChEMBL. 17346961
IC50 (functional) = 0.4 uM Antiproliferative activity against human U937 cells by MTT assay ChEMBL. 17346961
IC50 (functional) = 0.55 uM Antiproliferative activity against HL60 cells by MTT assay ChEMBL. 17346961
IC50 (functional) = 0.55 uM Antiproliferative activity against HL60 cells by MTT assay ChEMBL. 17346961
IC50 (functional) = 3.02 uM Antiproliferative activity against human SK-MEL1 cells by MTT assay ChEMBL. 17346961
IC50 (functional) = 3.02 uM Antiproliferative activity against human SK-MEL1 cells by MTT assay ChEMBL. 17346961

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17346961

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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