Detailed information for compound 15832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.795 | Formula: C25H19Cl3FN3O
  • H donors: 1 H acceptors: 2 LogP: 7.47 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)CCNC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl
  • InChi: 1S/C25H19Cl3FN3O/c1-15-23(25(33)30-13-12-16-2-9-20(29)10-3-16)31-32(22-11-8-19(27)14-21(22)28)24(15)17-4-6-18(26)7-5-17/h2-11,14H,12-13H2,1H3,(H,30,33)
  • InChiKey: TTYXREZBNRCEHW-UHFFFAOYSA-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

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References

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 intermediate filament protein 0.0057 0.0175 0.1321
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.006 0.019 0.2228
Trypanosoma brucei thymidylate kinase, putative 0.0144 0.0692 0.1503
Trichomonas vaginalis ap endonuclease, putative 0.006 0.019 0.0335
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0045 0.023
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.006 0.019 0.0257
Echinococcus multilocularis lamin dm0 0.0057 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0231 0.1206 1
Entamoeba histolytica Thymidylate kinase, putative 0.0144 0.0692 0.1504
Echinococcus granulosus thymidine kinase 0.1273 0.7381 1
Echinococcus multilocularis lamin 0.0057 0.0175 0.0175
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.006 0.019 0.0335
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0023 0.0031
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0376
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.1206 0.1634
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.006 0.019 0.1284
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.006 0.019 0.1572
Echinococcus granulosus lamin 0.0057 0.0175 0.0237
Schistosoma mansoni hypothetical protein 0.0047 0.0116 0.0127
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0152 0.0739 1
Toxoplasma gondii thymidylate kinase 0.0144 0.0692 0.9333
Brugia malayi beta-lactamase family protein 0.0035 0.0045 0.023
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0376
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.019 0.2079
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0044 0.0098 0.047
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0142 0.0224
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.006 0.019 0.019
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0023 0.0023
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0132 0.0619 0.0839
Echinococcus multilocularis thyroid hormone receptor alpha 0.0143 0.0682 0.0682
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0108 0.0478 0.0618
Schistosoma mansoni lamin 0.0057 0.0175 0.0207
Echinococcus granulosus lamin dm0 0.0057 0.0175 0.0237
Schistosoma mansoni lamin 0.0057 0.0175 0.0207
Schistosoma mansoni hypothetical protein 0.0068 0.0238 0.0293
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0045 0.0061
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0045 0.0031
Schistosoma mansoni hypothetical protein 0.0166 0.0818 0.1081
Brugia malayi thymidylate synthase 0.0108 0.0478 0.3869
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0073 0.0269 0.052
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0152 0.0739 1
Brugia malayi dihydrofolate reductase family protein 0.0044 0.0098 0.0675
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.006 0.019 0.0335
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0111 0.0111
Brugia malayi beta-lactamase family protein 0.0035 0.0045 0.023
Trypanosoma cruzi thymidine kinase, putative 0.0762 0.435 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0044 0.0098 0.0816
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0111 0.0111
Brugia malayi hypothetical protein 0.0035 0.0045 0.0229
Schistosoma mansoni thymidylate kinase 0.0144 0.0692 0.091
Onchocerca volvulus 0.0047 0.0116 0.1094
Loa Loa (eye worm) thymidylate synthase 0.0108 0.0478 0.396
Brugia malayi Dihydrofolate reductase 0.0044 0.0098 0.0675
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0044 0.0098 0.0816
Echinococcus multilocularis thymidylate synthase 0.0108 0.0478 0.0478
Echinococcus granulosus dihydrofolate reductase 0.0044 0.0098 0.0133
Schistosoma mansoni intermediate filament proteins 0.0057 0.0175 0.0207
Schistosoma mansoni thymidine kinase 0.1273 0.7381 1
Toxoplasma gondii exonuclease III APE 0.006 0.019 0.2079
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0269 0.0519
Leishmania major thymidylate kinase-like protein 0.0144 0.0692 0.1503
Loa Loa (eye worm) hypothetical protein 0.0099 0.0424 0.3514
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.1206 0.1206
Echinococcus multilocularis thymidine kinase 0.1273 0.7381 0.7381
Giardia lamblia CDC8 0.0144 0.0692 0.1209
Loa Loa (eye worm) beta-lactamase 0.0035 0.0045 0.0376
Giardia lamblia Thymidine kinase 0.0762 0.435 1
Schistosoma mansoni thymidylate kinase 0.0144 0.0692 0.091
Schistosoma mansoni survival motor neuron protein 0.0047 0.0116 0.0127
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0152 0.0739 0.1611
Echinococcus multilocularis musashi 0.0057 0.0175 0.0175
Entamoeba histolytica exodeoxyribonuclease III, putative 0.006 0.019 0.0335
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0023 0.0039
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0152 0.0739 1
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.0175 0.1321
Echinococcus granulosus intermediate filament protein 0.0057 0.0175 0.0237
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0051 0.0142 0.0224
Leishmania major hypothetical protein, conserved 0.0057 0.0173 0.0296
Onchocerca volvulus 0.0057 0.0175 0.2002
Plasmodium falciparum thymidylate kinase 0.0144 0.0692 0.9238
Schistosoma mansoni thyroid hormone receptor 0.0143 0.0682 0.0897
Echinococcus multilocularis inositol monophosphatase 1 0.0073 0.0269 0.0269
Schistosoma mansoni inositol monophosphatase 0.0073 0.0269 0.0335
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0111 0.015
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0269 0.0519
Brugia malayi Inositol-1 0.0073 0.0269 0.2112
Brugia malayi exodeoxyribonuclease III family protein 0.006 0.019 0.1444
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0152 0.0739 0.1611
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0132 0.0201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0111 0.012
Schistosoma mansoni hypothetical protein 0.0035 0.0045 0.0031
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0376
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0111 0.015
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.006 0.019 0.0335
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0108 0.0478 0.6678
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0045 0.0031
Echinococcus multilocularis geminin 0.0166 0.0818 0.0818
Entamoeba histolytica thymidine kinase, putative 0.0762 0.435 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0116 0.0826
Trypanosoma brucei RNA helicase, putative 0.0223 0.1158 0.2584
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0376
Echinococcus granulosus geminin 0.0166 0.0818 0.1108
Trichomonas vaginalis inositol monophosphatase, putative 0.0073 0.0269 0.0519
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.1273 0.7381 1
Onchocerca volvulus 0.0108 0.0478 0.6678
Loa Loa (eye worm) hypothetical protein 0.0056 0.0169 0.1399
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0045 0.0031
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0144 0.0692 1
Trypanosoma cruzi thymidylate kinase, putative 0.0144 0.0692 0.1503
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0023 0.0031
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0132 0.0201
Trichomonas vaginalis thymidine kinase, putative 0.0762 0.435 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0045 0.0376
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0073 0.0269 0.1577
Brugia malayi thymidylate kinase 0.0144 0.0692 0.5678
Schistosoma mansoni hypothetical protein 0.0144 0.0692 0.091
Loa Loa (eye worm) intermediate filament protein 0.0057 0.0175 0.145
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0156 0.0156
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0424 0.3514
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0376
Trypanosoma brucei thymidylate kinase, putative 0.0144 0.0692 0.1503
Onchocerca volvulus Putative thymidylate kinase 0.0144 0.0692 1
Loa Loa (eye worm) dihydrofolate reductase 0.0044 0.0098 0.0814
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0132 0.1245
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0065 0.0224 0.1587
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0073 0.0269 0.0519
Brugia malayi hypothetical protein 0.0051 0.0142 0.1041
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0057 0.0173 0.0296
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0424 0.3416
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0065 0.0224 0.2754
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.0175 0.145
Schistosoma mansoni dihydrofolate reductase 0.0044 0.0098 0.0103
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.006 0.019 0.0953
Schistosoma mansoni thyroid hormone receptor 0.0143 0.0682 0.0897
Loa Loa (eye worm) inositol-1 0.0073 0.0269 0.2229
Echinococcus multilocularis dihydrofolate reductase 0.0044 0.0098 0.0098
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0111 0.012
Trichomonas vaginalis ap endonuclease, putative 0.006 0.019 0.0335
Echinococcus granulosus GPCR family 2 0.0031 0.0023 0.0031
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0144 0.0692 0.5762
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0269 0.0519
Leishmania major thymidine kinase, putative 0.0762 0.435 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0132 0.1092
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0132 0.0201
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0057 0.0173 0.0296
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0152 0.0739 0.1611
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0156 0.0212
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0376
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0045 0.0061
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0073 0.0269 0.3223
Plasmodium vivax thymidylate kinase, putative 0.0144 0.0692 0.9333
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0132 0.0619 0.0619
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0238 0.1853
Echinococcus granulosus inositol monophosphatase 1 0.0073 0.0269 0.0364
Schistosoma mansoni hypothetical protein 0.0105 0.0458 0.0592
Echinococcus granulosus thymidylate kinase 0.0144 0.0692 0.0938
Mycobacterium ulcerans thymidylate synthase 0.0108 0.0478 0.6678
Trichomonas vaginalis thymidine kinase, putative 0.0762 0.435 1
Trichomonas vaginalis thymidylate kinase, putative 0.0144 0.0692 0.1503
Echinococcus granulosus thymidine kinase 0.1273 0.7381 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0073 0.0269 0.3454
Brugia malayi hypothetical protein 0.0032 0.0027 0.0078
Trichomonas vaginalis thymidine kinase, putative 0.0762 0.435 1
Onchocerca volvulus 0.0057 0.0175 0.2002
Leishmania major hypothetical protein, conserved 0.005 0.0132 0.0201
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.1169 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0073 0.0269 0.0519
Schistosoma mansoni ap endonuclease 0.006 0.019 0.0227
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.006 0.019 0.0335
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0045 0.0045
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0108 0.0478 0.3848
Trypanosoma cruzi thymidine kinase, putative 0.0762 0.435 1
Treponema pallidum thymidylate kinase (tmk) 0.0144 0.0692 1
Mycobacterium ulcerans thymidylate kinase 0.0144 0.0692 1
Echinococcus granulosus thymidylate synthase 0.0108 0.0478 0.0647
Loa Loa (eye worm) hypothetical protein 0.0031 0.0023 0.0187
Schistosoma mansoni hypothetical protein 0.0166 0.0818 0.1081
Schistosoma mansoni hypothetical protein 0.0223 0.1158 0.1543
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0111 0.012
Schistosoma mansoni ap endonuclease 0.006 0.019 0.0227
Trichomonas vaginalis thymidylate kinase, putative 0.0144 0.0692 0.1503
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0023 0.0187
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0132 0.1245
Echinococcus multilocularis thymidylate kinase 0.0144 0.0692 0.0692
Loa Loa (eye worm) hypothetical protein 0.0068 0.0238 0.1974
Trypanosoma brucei thymidine kinase 0.0762 0.435 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0057 0.0175 0.145
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0144 0.0692 1
Mycobacterium tuberculosis Hypothetical protein 0.0051 0.0142 0.0858
Schistosoma mansoni hypothetical protein 0.0132 0.0619 0.0811
Brugia malayi beta-lactamase 0.0035 0.0045 0.023
Schistosoma mansoni lipoxygenase 0.0054 0.0156 0.0182
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0023 0.0039
Schistosoma mansoni inositol monophosphatase 0.0073 0.0269 0.0335
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0424 0.3416
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0023 0.0023
Giardia lamblia Deoxynucleoside kinase 0.0395 0.2177 0.4776
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0111 0.0779
Brugia malayi hypothetical protein 0.0231 0.1206 1
Echinococcus multilocularis thymidine kinase 0.1273 0.7381 0.7381
Trypanosoma cruzi thymidylate kinase, putative 0.0144 0.0692 0.1503
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0073 0.0269 0.0519
Echinococcus multilocularis GPCR, family 2 0.0031 0.0023 0.0023
Loa Loa (eye worm) thymidylate kinase 0.0144 0.0692 0.5743
Brugia malayi hypothetical protein 0.005 0.0132 0.0957
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0111 0.0916
Chlamydia trachomatis thymidylate kinase 0.0144 0.0692 1
Echinococcus multilocularis transfer RNA-Ile 0.1273 0.7381 0.7381
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0031 0.0018 0.0149

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 91 nM Evaluated for binding affinity towards human Cannabinoid receptor 1 ChEMBL. 14980654
Ki (binding) = 91 nM Evaluated for binding affinity towards human Cannabinoid receptor 1 ChEMBL. 14980654

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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