Detailed information for compound 1109502

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.271 | Formula: C16H14BrN3S
  • H donors: 2 H acceptors: 0 LogP: 4.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)N/N=C(\c1ccccc1)/C=C/c1ccccc1Br
  • InChi: 1S/C16H14BrN3S/c17-14-9-5-4-6-12(14)10-11-15(19-20-16(18)21)13-7-2-1-3-8-13/h1-11H,(H3,18,20,21)/b11-10+,19-15-
  • InChiKey: PYEJINQLXNJQOF-WYNJXFTKSA-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
Trypanosoma cruzi cytochrome P450, putative 0.0112 0.3814 0.9272
Loa Loa (eye worm) hypothetical protein 0.0118 0.4097 0.3971
Schistosoma mansoni cytochrome P450 0.0058 0.1104 0.23
Loa Loa (eye worm) cytochrome P450 0.0058 0.1104 0.0913
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0058 0.1104 0.248
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0058 0.1104 0.9957
Treponema pallidum exodeoxyribonuclease (exoA) 0.0058 0.1108 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0112 0.3814 1
Brugia malayi cytochrome P450 0.0058 0.1104 0.0913
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0058 0.1104 0.9957
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0118 0.4097 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0058 0.1104 0.9957
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0058 0.1104 0.248
Mycobacterium leprae putative cytochrome p450 0.0058 0.1104 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0077 0.2032 0.1861
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0118 0.4097 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0058 0.1104 0.9957
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0058 0.1108 0.2312
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0058 0.1104 0.248
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0058 0.1104 0.248
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0058 0.1104 0.248
Echinococcus multilocularis ubiquitin specific protease 41 0.0118 0.4097 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0118 0.4097 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0058 0.1108 0.2312
Mycobacterium leprae Conserved hypothetical protein 0.0058 0.1104 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0058 0.1108 1
Brugia malayi Cytochrome P450 family protein 0.0112 0.3814 0.3682
Brugia malayi Cytochrome P450 family protein 0.0077 0.2032 0.1861
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0118 0.4097 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0058 0.1104 0.9957
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0058 0.1104 0.248
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0118 0.4097 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0118 0.4097 1
Leishmania major cytochrome p450-like protein 0.0058 0.1104 0.23
Trypanosoma brucei cytochrome P450, putative 0.0112 0.3814 0.9272
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0058 0.1104 0.248
Brugia malayi exodeoxyribonuclease III family protein 0.0058 0.1108 0.0918
Echinococcus granulosus cytochrome P450 2K1 0.0058 0.1104 0.23
Loa Loa (eye worm) hypothetical protein 0.0054 0.0922 0.0727
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0058 0.1108 0.2312
Trichomonas vaginalis ap endonuclease, putative 0.0058 0.1108 0.2312
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0.1104 0.23
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0.1104 0.23
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0058 0.1104 0.9957
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0058 0.1104 0.23
Leishmania major cytochrome p450-like protein 0.0112 0.3814 0.9272
Trichomonas vaginalis conserved hypothetical protein 0.0118 0.4097 1
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0058 0.1104 0.248
Trichomonas vaginalis ap endonuclease, putative 0.0058 0.1108 0.2312
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0058 0.1104 0.248
Schistosoma mansoni ap endonuclease 0.0058 0.1108 0.2312
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0058 0.1104 0.248
Loa Loa (eye worm) cytochrome P450 family protein 0.0112 0.3814 0.3682
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0058 0.1104 0.248
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0058 0.1104 0.9957
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0058 0.1108 0.2312
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0058 0.1104 0.248
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0118 0.4097 0.3971
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0058 0.1108 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0058 0.1104 0.248
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0236 1 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0058 0.1104 0.248
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0058 0.1104 0.23
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0058 0.1108 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0058 0.1104 0.9957
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0058 0.1108 0.2312
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0118 0.4097 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0058 0.1104 0.248
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0058 0.1104 0.9957
Brugia malayi Cytochrome P450 family protein 0.0058 0.1104 0.0913
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0058 0.1104 0.9957
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0058 0.1108 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0058 0.1104 0.9947
Trypanosoma cruzi cytochrome P450, putative 0.0112 0.3814 0.9272
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0058 0.1104 0.23
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0058 0.1104 0.9957
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0118 0.4097 1
Brugia malayi Cytochrome P450 family protein 0.0112 0.3814 0.3682
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0058 0.1108 0.2312
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0058 0.1104 0.248
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0118 0.4097 1
Echinococcus multilocularis 0.0058 0.1104 0.23
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0058 0.1104 0.9957
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0058 0.1104 0.9957
Schistosoma mansoni ap endonuclease 0.0058 0.1108 0.2312
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0118 0.4097 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0058 0.1104 0.9957
Leishmania major cytochrome p450-like protein 0.0058 0.1104 0.23
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0058 0.1104 0.248
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0058 0.1104 0.248
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0118 0.4097 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0118 0.4097 1
Loa Loa (eye worm) CYP4Cod1 0.0112 0.3814 0.3682
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0118 0.4097 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0112 0.3814 0.3682
Toxoplasma gondii exonuclease III APE 0.0058 0.1108 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0058 0.1108 0.2493
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0058 0.1108 0.2312
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0058 0.1104 0.248
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0058 0.1108 0.0918
Schistosoma mansoni hypothetical protein 0.0058 0.1104 0.23
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0118 0.4097 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0058 0.1104 0.248
Echinococcus granulosus ubiquitin specific protease 41 0.0118 0.4097 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17 uM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 21816517
IC50 (binding) = 26 uM Inhibition of His-tagged EGFR expressed in insect Sf9 cells after 1 hr by time-resolved fluorimetric analysis ChEMBL. 21816517

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21816517

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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