Detailed information for compound 1511628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.963 | Formula: C23H24ClN11O
  • H donors: 1 H acceptors: 4 LogP: 1.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1)Cn1nc2n(c1=O)c(N)nc1c2cnn1CCN1CCN(CC1)c1cnccn1
  • InChi: 1S/C23H24ClN11O/c24-17-3-1-2-16(12-17)15-34-23(36)35-21(30-34)18-13-28-33(20(18)29-22(35)25)11-8-31-6-9-32(10-7-31)19-14-26-4-5-27-19/h1-5,12-14H,6-11,15H2,(H2,25,29)
  • InChiKey: FTTCWIMLUNQMNO-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2a receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus sodium:myo inositol cotransporter 0.0146 0.0476 0.0476
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0146 0.0476 0.0593
Leishmania major silent information regulator 2, putative 0.0433 0.1735 1
Trypanosoma brucei subtilisin peptidase 0.0099 0.0271 0.1166
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0433 0.1735 1
Schistosoma mansoni furin-1 (S08 family) 0.1009 0.4258 0.4258
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0103 0.0288 0.1267
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Toxoplasma gondii aspartyl protease ASP5 0.0114 0.0338 0.7627
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0099 0.0271 0.6409
Trypanosoma cruzi subtilisin peptidase 0.0099 0.0271 0.1166
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0099 0.0271 0.6409
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Brugia malayi SWIRM domain containing protein 0.0072 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0072 0.0152 0.0152
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Echinococcus multilocularis solute carrier family 5 0.0146 0.0476 0.0593
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Toxoplasma gondii subtilisin SUB6 0.0099 0.0271 0.612
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.0271 0.0262
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0064 0.0117 0.0117
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Echinococcus granulosus epidermal growth factor receptor 0.0056 0.0082 0.0082
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0064 0.0117 0.0117
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Brugia malayi transcriptional regulator, Sir2 family protein 0.0064 0.0117 0.0117
Echinococcus granulosus neuroendocrine convertase 2 0.1457 0.6223 0.6223
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0137 0.0439 0.0547
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0103 0.0288 0.1267
Toxoplasma gondii histone deacetylase SIR2 0.0064 0.0117 0.2638
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0099 0.0271 0.6409
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0099 0.0271 0.0271
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0099 0.0271 0.0338
Schistosoma mansoni hypothetical protein 0.0449 0.1803 0.1803
Schistosoma mansoni tyrosine kinase 0.0056 0.0082 0.0082
Brugia malayi neuroendocrine convertase 1 precursor 0.1457 0.6223 0.6223
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0449 0.1803 0.2859
Giardia lamblia High cysteine membrane protein Group 2 0.0862 0.3613 1
Schistosoma mansoni inositol transporter 0.0146 0.0476 0.0476
Leishmania major subtilisin-like serine peptidase 0.0099 0.0271 0.1166
Giardia lamblia Furin precursor putative serine protease 0.0449 0.1803 0.4821
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0433 0.1735 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0056 0.0082 0.0082
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0099 0.0271 0.0271
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0548 0.2237 0.3596
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0433 0.1735 1
Onchocerca volvulus 0.0099 0.0271 0.612
Loa Loa (eye worm) proprotein convertase 2 0.0548 0.2237 0.2237
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0064 0.0117 0.0235
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Loa Loa (eye worm) hypothetical protein 0.0099 0.0271 0.0271
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0064 0.0117 0.0235
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0433 0.1735 0.1735
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0433 0.1735 0.2744
Schistosoma mansoni chromatin regulatory protein sir2 0.0064 0.0117 0.0117
Echinococcus granulosus solute carrier family 5 0.0146 0.0476 0.0476
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0066 0.0127 0.0127
Schistosoma mansoni protein kinase 0.0137 0.0439 0.0439
Schistosoma mansoni site-1 peptidase (S08 family) 0.0099 0.0271 0.0271
Schistosoma mansoni chromatin regulatory protein sir2 0.0064 0.0117 0.0117
Plasmodium falciparum subtilisin-like protease 1 0.0099 0.0271 0.5716
Mycobacterium ulcerans Sir2-like regulatory protein 0.0064 0.0117 0.2016
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0099 0.0271 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Plasmodium vivax subtilisin-like protease 1 0.0099 0.0271 0.5716
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.0271 0.0262
Toxoplasma gondii subtilisin SUB12 0.0099 0.0271 0.612
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Schistosoma mansoni chromatin regulatory protein sir2 0.0064 0.0117 0.0117
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Loa Loa (eye worm) transcriptional regulator 0.0064 0.0117 0.0117
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Loa Loa (eye worm) hypothetical protein 0.0138 0.0443 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Brugia malayi prolyl oligopeptidase family protein 0.0138 0.0443 0.0443
Toxoplasma gondii subtilisin SUB10 0.0099 0.0271 0.612
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0548 0.2237 0.3596
Brugia malayi celfurPC protein 0.1871 0.8034 0.8034
Schistosoma mansoni protein kinase 0.0137 0.0439 0.0439
Schistosoma mansoni chromatin regulatory protein sir2 0.0433 0.1735 0.1735
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Brugia malayi transcriptional regulator, Sir2 family protein 0.0433 0.1735 0.1735
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0449 0.1803 0.2859
Loa Loa (eye worm) hypothetical protein 0.091 0.3823 0.3823
Trypanosoma cruzi prolyl endopeptidase 0.0138 0.0443 0.2204
Trypanosoma brucei prolyl endopeptidase 0.0138 0.0443 0.2204
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0138 0.0443 0.0443
Loa Loa (eye worm) transcriptional regulator 0.0433 0.1735 0.1735
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0099 0.0271 1
Echinococcus granulosus Furin 1 0.0548 0.2237 0.2237
Loa Loa (eye worm) hypothetical protein 0.0066 0.0127 0.0127
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0064 0.0117 0.1292
Plasmodium falciparum plasmepsin V 0.0126 0.0387 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0099 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0066 0.0127 0.0127
Schistosoma mansoni protein kinase 0.0137 0.0439 0.0439
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0433 0.1735 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.141 0.6014 0.7485
Plasmodium vivax plasmepsin V, putative 0.0126 0.0387 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0117 0.0117
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0103 0.0288 0.1267
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.0271 0.0262
Onchocerca volvulus 0.0072 0.0152 0.3426
Echinococcus multilocularis prolyl endopeptidase 0.0138 0.0443 0.0552
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0433 0.1735 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0124 0.038 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.141 0.6014 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0548 0.2237 0.3596
Schistosoma mansoni chromatin regulatory protein sir2 0.0433 0.1735 0.1735
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0099 0.0271 0.0271
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0099 0.0271 1
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Echinococcus multilocularis membrane bound transcription factor site 1 0.0099 0.0271 0.0338
Trypanosoma brucei SIR2-like protein 4, putative 0.0064 0.0117 0.0235
Brugia malayi transcriptional regulator, Sir2 family protein 0.0064 0.0117 0.0117
Echinococcus multilocularis chromatin regulatory protein sir2 0.0433 0.1735 0.216
Echinococcus granulosus membrane bound transcription factor site 1 0.0099 0.0271 0.0271
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0121 0.0366 0.0366
Toxoplasma gondii subtilisin SUB9 0.0099 0.0271 0.612
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Plasmodium vivax subtilisin-like serine protease, putative 0.0099 0.0271 0.5716
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0548 0.2237 0.3596
Leishmania major sir2-family protein-like protein 0.0064 0.0117 0.0235
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0449 0.1803 0.2859
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0099 0.0271 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0064 0.0117 0.0235
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Echinococcus granulosus prolyl endopeptidase 0.0138 0.0443 0.0443
Loa Loa (eye worm) sirtuin 4 0.0064 0.0117 0.0117
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0064 0.0117 0.0145
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0548 0.2237 0.2237
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0064 0.0117 0.0145
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0064 0.0117 0.0235
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0137 0.0439 0.0439
Schistosoma mansoni site-1 peptidase (S08 family) 0.0099 0.0271 0.0271
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0064 0.0117 0.0117
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0099 0.0271 0.1166
Echinococcus granulosus sodium:glucose cotransporter 2 0.0146 0.0476 0.0476
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0548 0.2237 0.3596
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0066 0.0127 0.0158
Plasmodium falciparum subtilisin-like protease 3 0.0099 0.0271 0.5716
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0099 0.0271 0.6409
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Echinococcus granulosus sodium:glucose cotransporter 0.0146 0.0476 0.0476
Toxoplasma gondii prolyl endopeptidase 0.0138 0.0443 1
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Brugia malayi Subtilase family protein 0.0099 0.0271 0.0271
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0138 0.0443 0.0443
Giardia lamblia Hypothetical protein 0.0433 0.1735 0.4628
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Onchocerca volvulus Prolyl endopeptidase homolog 0.0138 0.0443 1
Trichomonas vaginalis hypothetical protein 0.0449 0.1803 0.2859
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0099 0.0271 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0064 0.0117 0.2638
Echinococcus granulosus lysine specific histone demethylase 1A 0.0066 0.0127 0.0127
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0099 0.0271 0.0271
Brugia malayi Furin-like cysteine rich region family protein 0.0056 0.0082 0.0082
Echinococcus multilocularis epidermal growth factor receptor 0.0056 0.0082 0.0101
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0548 0.2237 0.3596
Loa Loa (eye worm) transcriptional regulator 0.0064 0.0117 0.0117
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.0271 0.0262
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Schistosoma mansoni inositol transporter 0.0146 0.0476 0.0476
Echinococcus multilocularis Furin 1 0.0548 0.2237 0.2784
Mycobacterium leprae Possible secreted protease 0.0099 0.0271 1
Toxoplasma gondii subtilisin SUB2 0.0099 0.0271 0.612
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0146 0.0476 0.0593
Toxoplasma gondii subtilisin SUB1 0.0099 0.0271 0.612
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0121 0.0366 0.0366
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0064 0.0117 0.0145
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.141 0.6014 0.6014
Echinococcus granulosus chromatin regulatory protein sir2 0.0433 0.1735 0.1735
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Brugia malayi proprotein convertase 2 0.1457 0.6223 0.6223
Echinococcus multilocularis neuroendocrine convertase 2 0.1457 0.6223 0.7746
Schistosoma mansoni chromatin regulatory protein sir2 0.0433 0.1735 0.1735
Plasmodium vivax subtilisin-like protease 2, putative 0.0099 0.0271 0.5716
Toxoplasma gondii subtilisin SUB4 0.0099 0.0271 0.612
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.141 0.6014 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Mycobacterium ulcerans NAD-dependent deacetylase 0.0064 0.0117 0.2016
Schistosoma mansoni chromatin regulatory protein sir2 0.0064 0.0117 0.0117
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0138 0.0443 0.2204
Toxoplasma gondii subtilisin SUB11 0.0099 0.0271 0.612
Echinococcus multilocularis 0.1871 0.8034 1
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.0271 0.0262
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0433 0.1735 0.2744
Brugia malayi NAD-dependent deacetylase SIRT1 0.0064 0.0117 0.0117
Plasmodium falciparum subtilisin-like protease 2 0.0099 0.0271 0.5716
Loa Loa (eye worm) subtilase 0.0099 0.0271 0.0271
Toxoplasma gondii subtilisin SUB5 0.0099 0.0271 0.612
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0433 0.1735 0.216
Toxoplasma gondii subtilisin SUB8 0.0099 0.0271 0.612
Toxoplasma gondii subtilisin SUB7 0.0099 0.0271 0.612
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0099 0.0271 0.0262
Trichomonas vaginalis conserved hypothetical protein 0.0449 0.1803 0.2859

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) = 12.9 nM Antagonist activity against human adenosine A2A receptor ChEMBL. 21398125

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

1 literature reference was collected for this gene.

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