Detailed information for compound 1098319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.434 | Formula: C24H21BrF3N7OS
  • H donors: 2 H acceptors: 2 LogP: 4.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=S)N/N=C\1/C(=O)N(c2c1ccc(c2)Br)CN1CCN(CC1)c1ccnc2c1ccc(c2)C(F)(F)F
  • InChi: 1S/C24H21BrF3N7OS/c25-15-2-4-17-20(12-15)35(22(36)21(17)31-32-23(29)37)13-33-7-9-34(10-8-33)19-5-6-30-18-11-14(24(26,27)28)1-3-16(18)19/h1-6,11-12H,7-10,13H2,(H3,29,32,37)/b31-21+
  • InChiKey: XISUZYQWWVOMPS-NJZRLIGZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus 0.0256 0.1615 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.0528 0.086
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.0366 0.066
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0036 0.0062 0.0049
Giardia lamblia Kinase, PLK 0.0102 0.0528 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0317 0.2048 0.3628
Brugia malayi hypothetical protein 0.0039 0.0082 0.0085
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0812 0.5545 1
Trichomonas vaginalis rotamase, putative 0.0036 0.0062 0.003
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0174 0.0139
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0317 0.2048 1
Schistosoma mansoni hypothetical protein 0.0039 0.0082 0.0047
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0366 0.066
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0188 0.0277
Loa Loa (eye worm) hypothetical protein 0.0053 0.0185 0.0949
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0528 0.086
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.1395 0.8628
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0812 0.5545 1
Brugia malayi hypothetical protein 0.0132 0.0742 0.1283
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0035 0.0008
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0082 0.0047
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.0528 0.0495
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0082 0.0055
Plasmodium falciparum dihydroorotate dehydrogenase 0.0812 0.5545 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0317 0.2048 1
Onchocerca volvulus 0.0053 0.0185 0.0947
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.0366 0.066
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.0528 0.086
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0317 0.2048 0.202
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0082 0.0047
Echinococcus granulosus survival motor neuron protein 1 0.0255 0.1611 0.1589
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0164 0.0542
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0812 0.5545 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0366 0.5
Echinococcus multilocularis expressed protein 0.0036 0.0062 0.0027
Loa Loa (eye worm) hypothetical protein 0.0079 0.0366 0.2098
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0366 0.066
Onchocerca volvulus Huntingtin homolog 0.0132 0.0742 0.4476
Leishmania major dihydroorotate dehydrogenase 0.0812 0.5545 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0812 0.5545 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.0528 0.0495
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0812 0.5545 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.0366 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.0528 0.2369
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0812 0.5545 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0812 0.5545 0.5529
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.0366 0.0332
Brugia malayi Probable ClpP-like protease 0.0079 0.0366 0.06
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.0366 0.0332
Brugia malayi Zinc finger, C2H2 type family protein 0.0317 0.2048 0.3653
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0188 0.0968
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0317 0.2048 1
Toxoplasma gondii peptidylprolyl isomerase 0.0035 0.0056 0.0102
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.0366 0.034
Brugia malayi hypothetical protein 0.0255 0.1611 0.2861
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.0366 1
Echinococcus granulosus expressed protein 0.0036 0.0062 0.0036
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0317 0.2048 0.2026
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.0528 0.0895
Onchocerca volvulus 0.0052 0.0176 0.0888
Brugia malayi Pre-SET motif family protein 0.0225 0.1395 0.2468
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0812 0.5545 1
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0185 0.015
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0317 0.2048 0.202
Echinococcus multilocularis microtubule associated protein 2 0.1442 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.0366 0.066
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.0528 0.0503
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0317 0.2048 1
Schistosoma mansoni kinase 0.0052 0.0174 0.0139
Loa Loa (eye worm) hypothetical protein 0.0037 0.0068 0.0205
Trypanosoma brucei polo-like protein kinase 0.0102 0.0528 0.086
Entamoeba histolytica hypothetical protein 0.0039 0.0082 0.0129
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0068 0.0059
Entamoeba histolytica hypothetical protein 0.0039 0.0082 0.0129
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0317 0.2048 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0317 0.2048 0.2026
Loa Loa (eye worm) hypothetical protein 0.0054 0.0188 0.0968
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.0528 0.3127
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0188 0.0277
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369
Echinococcus multilocularis tumor protein p63 0.0365 0.2385 0.2358
Entamoeba histolytica hypothetical protein 0.0039 0.0082 0.0129
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0812 0.5545 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0035 0.0064
Trichomonas vaginalis set domain proteins, putative 0.0256 0.1615 0.7824
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0317 0.2048 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0317 0.2048 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0812 0.5545 1
Schistosoma mansoni hypothetical protein 0.0037 0.0068 0.0032
Onchocerca volvulus Huntingtin homolog 0.0132 0.0742 0.4476
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.0528 0.3121
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0176 0.0255
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0062 0.003
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0812 0.5545 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0812 0.5545 1
Schistosoma mansoni survival motor neuron protein 0.0052 0.0176 0.0141
Echinococcus multilocularis survival motor neuron protein 1 0.0255 0.1611 0.1582
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0174 0.0313
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0036 0.0062 0.0172
Loa Loa (eye worm) hypothetical protein 0.0132 0.0742 0.4485
Echinococcus granulosus tumor protein p63 0.0365 0.2385 0.2365
Schistosoma mansoni hypothetical protein 0.0052 0.0176 0.0141
Schistosoma mansoni rotamase 0.0036 0.0062 0.0027
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369
Loa Loa (eye worm) hypothetical protein 0.0255 0.1611 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0742 0.4485
Schistosoma mansoni microtubule-associated protein tau 0.1442 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0035 0.0064
Entamoeba histolytica hypothetical protein 0.0039 0.0082 0.0129
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0812 0.5545 1
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0164 0.0542
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0875 0.5993 0.5979
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0174 0.0147
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.0528 0.2369

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 35.45 uM Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay ChEMBL. 20106668
GI50 (functional) = 39.59 uM Cytotoxicity against human MDA-MB-468 cells after 48 hrs by SRB assay ChEMBL. 20106668

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.