Detailed information for compound 1044711

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.484 | Formula: C25H35Cl2N5O
  • H donors: 1 H acceptors: 1 LogP: 4.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CCCCN1c1cccc(c1)C(=N)N)C1CCN(CC1)CCc1ccccc1.Cl.Cl
  • InChi: 1S/C25H33N5O.2ClH/c26-24(27)21-9-6-10-23(19-21)30-15-5-4-14-29(25(30)31)22-12-17-28(18-13-22)16-11-20-7-2-1-3-8-20;;/h1-3,6-10,19,22H,4-5,11-18H2,(H3,26,27);2*1H
  • InChiKey: AFNPIAJBSNBBDF-UHFFFAOYSA-N  


Substructure search Similarity search

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 coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0251 0.0251
Brugia malayi AEL166Cp 0.0063 0.0335 0.034
Echinococcus multilocularis GPCR, family 2 0.0089 0.0621 0.0621
Loa Loa (eye worm) latrophilin receptor protein 2 0.0089 0.0621 0.0705
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0127 0.0103
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0251 0.0143
Mycobacterium ulcerans hypothetical protein 0.0063 0.0335 1
Loa Loa (eye worm) intermediate filament protein 0.0065 0.0356 0.0403
Echinococcus granulosus survival motor neuron protein 1 0.0283 0.2681 0.6868
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0127 0.0326
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0139 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0239 0.2213 1
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0063 0.0335 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0398 0.3904 0.4349
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0251 0.0143
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0335 0.3238 0.3238
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0127 0.0325
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0063 0.0335 0.0335
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0139 0.0057
Loa Loa (eye worm) hypothetical protein 0.0193 0.1727 0.196
Echinococcus granulosus GPCR family 2 0.0089 0.0621 0.1592
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0144
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0251 0.0251
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0063 0.0335 0.0335
Brugia malayi Inositol-1 0.0044 0.0139 0.0117
Echinococcus multilocularis survival motor neuron protein 1 0.0283 0.2681 0.2681
Onchocerca volvulus 0.0065 0.0356 0.0263
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0089 0.0621 0.0621
Schistosoma mansoni hypothetical protein 0.0193 0.1727 0.1843
Brugia malayi endonuclease G, mitochondrial precursor 0.0239 0.2213 0.248
Onchocerca volvulus GPI ethanolamine phosphate transferase 3 homolog 0.0063 0.0335 0.0239
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 0.3904
Onchocerca volvulus 0.0398 0.3904 0.4349
Loa Loa (eye worm) hypothetical protein 0.0063 0.0335 0.038
Trypanosoma brucei endonuclease G, putative 0.0239 0.2213 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0127 0.1529
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0139 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0356 0.0403
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0127 0.0149
Loa Loa (eye worm) inositol-1 0.0044 0.0139 0.0158
Loa Loa (eye worm) hypothetical protein 0.0063 0.0335 0.038
Echinococcus granulosus lamin 0.0065 0.0356 0.0911
Trypanosoma brucei endonuclease G, putative 0.0239 0.2213 1
Schistosoma mansoni hypothetical protein 0.0089 0.0621 0.057
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0035 0.0036 0.0041
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0251 0.0285
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0063 0.0335 0.0995
Loa Loa (eye worm) hypothetical protein 0.0283 0.2681 0.3042
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0063 0.0335 0.0335
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0251 0.0643
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.0139 1
Loa Loa (eye worm) hypothetical protein 0.0335 0.3238 0.3674
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0139 0.0057
Mycobacterium tuberculosis Conserved protein 0.0043 0.0127 0.0149
Echinococcus granulosus lamin dm0 0.0065 0.0356 0.0911
Trypanosoma brucei endonuclease G, putative 0.0239 0.2213 1
Brugia malayi intermediate filament protein 0.0065 0.0356 0.0364
Brugia malayi beta-lactamase family protein 0.0043 0.0127 0.0103
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0063 0.0335 0.0857
Schistosoma mansoni hypothetical protein 0.0063 0.0335 0.0239
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.0139 0.0057
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0283 0.0281
Onchocerca volvulus GPI ethanolamine phosphate transferase 2 homolog 0.0063 0.0335 0.0239
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0398 0.3904 0.4407
Brugia malayi hypothetical protein 0.0063 0.0335 0.034
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0144
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0144
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0063 0.0335 0.0335
Echinococcus multilocularis Endonuclease G 0.0239 0.2213 0.2213
Loa Loa (eye worm) beta-lactamase 0.0043 0.0127 0.0144
Echinococcus multilocularis lamin dm0 0.0065 0.0356 0.0356
Mycobacterium leprae hypothetical protein 0.0063 0.0335 1
Echinococcus multilocularis musashi 0.0065 0.0356 0.0356
Schistosoma mansoni lamin 0.0065 0.0356 0.0263
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0398 0.3904 0.4349
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0144
Onchocerca volvulus 0.0065 0.0356 0.0263
Loa Loa (eye worm) hypothetical protein 0.012 0.0944 0.1071
Loa Loa (eye worm) hypothetical protein 0.0063 0.0335 0.038
Brugia malayi Calcitonin receptor-like protein seb-1 0.0283 0.2681 0.3013
Onchocerca volvulus GPI ethanolamine phosphate transferase 1 homolog 0.0063 0.0335 0.0239
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0063 0.0335 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0398 0.3904 0.4349
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0063 0.0335 0.038
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0335 0.3238 0.8294
Brugia malayi Latrophilin receptor protein 2 0.0089 0.0621 0.0667
Brugia malayi latrophilin 2 splice variant baaae 0.0193 0.1727 0.1927
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0127 0.0144
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0127 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.0139 0.0587
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0063 0.0335 0.038
Schistosoma mansoni inositol monophosphatase 0.0044 0.0139 0.0014
Brugia malayi beta-lactamase family protein 0.0043 0.0127 0.0103
Mycobacterium tuberculosis Conserved protein 0.0043 0.0127 0.0149
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0283 0.2681 0.3013
Schistosoma mansoni intermediate filament proteins 0.0065 0.0356 0.0263
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.0139 0.0139
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.0944 0.0941
Leishmania major endonuclease G, putative 0.0239 0.2213 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.0858 0.8812 1
Brugia malayi hypothetical protein 0.0283 0.2681 0.3014
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 1
Schistosoma mansoni lamin 0.0065 0.0356 0.0263
Echinococcus multilocularis lamin 0.0065 0.0356 0.0356
Echinococcus granulosus Endonuclease G 0.0239 0.2213 0.5668
Loa Loa (eye worm) hypothetical protein 0.0283 0.2681 0.3043
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 1
Echinococcus multilocularis transferase 0.0063 0.0335 0.0335
Onchocerca volvulus 0.0106 0.0801 0.0777
Brugia malayi hypothetical protein 0.0043 0.0127 0.0103
Loa Loa (eye worm) hypothetical protein 0.0063 0.0343 0.0389
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 0.3904
Schistosoma mansoni hypothetical protein 0.0063 0.0335 0.0239
Schistosoma mansoni survival motor neuron protein 0.0058 0.0283 0.018
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 0.3904
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0127 0.0149
Loa Loa (eye worm) hypothetical protein 0.012 0.0944 0.1071
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0127 0.0149
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0858 0.8812 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 1
Onchocerca volvulus 0.0858 0.8812 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0139 0.0057
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0063 0.0335 0.0857
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0144
Schistosoma mansoni hypothetical protein 0.0063 0.0335 0.0239
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0127 0.0149
Leishmania major ethanolamine phosphotransferase, putative 0.0063 0.0335 0.0995
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 0.3904
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0127 0.0127
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0239 0.2213 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0127 0.0149
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0127 0.0149
Onchocerca volvulus Ectonucleotide pyrophosphatase\/phosphodiesterase family member 6 homolog 0.0063 0.0335 0.0239
Echinococcus multilocularis ectonucleotide 0.0335 0.3238 0.3238
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0398 0.3904 0.4349
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0251 0.0245
Onchocerca volvulus 0.0398 0.3904 0.4349
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0127 0.0149
Echinococcus granulosus intermediate filament protein 0.0065 0.0356 0.0911
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.0139 0.0572
Loa Loa (eye worm) hypothetical protein 0.0398 0.3904 0.443
Trypanosoma cruzi endonuclease G, putative 0.0239 0.2213 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0065 0.0356 0.0403
Schistosoma mansoni hypothetical protein 0.0058 0.0283 0.018
Schistosoma mansoni inositol monophosphatase 0.0044 0.0139 0.0014
Schistosoma mansoni hypothetical protein 0.0858 0.8812 1
Brugia malayi Trypsin family protein 0.012 0.0944 0.1034
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0239 0.2213 1
Loa Loa (eye worm) hypothetical protein 0.0398 0.3904 0.443
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0251 0.0643
Loa Loa (eye worm) hypothetical protein 0.0398 0.3904 0.443
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0275 0.2599 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0621 0.0705
Schistosoma mansoni hypothetical protein 0.0089 0.0621 0.057
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0239 0.2213 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0127 0.0149
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0139 0.0057
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 0.3904
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 0.3904
Trypanosoma cruzi endonuclease G, putative 0.0239 0.2213 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0089 0.0621 0.1592
Schistosoma mansoni hypothetical protein 0.0089 0.0621 0.057
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0063 0.0335 0.034
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.0944 0.0941
Onchocerca volvulus 0.012 0.0944 0.094
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0089 0.0621 0.1592
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0398 0.3904 1
Onchocerca volvulus 0.0058 0.0283 0.0179
Schistosoma mansoni hypothetical protein 0.0063 0.0335 0.0239
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0251 0.0143
Mycobacterium leprae Probable lipase LipE 0.0043 0.0127 0.1529
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.0139 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0063 0.0335 0.0239
Onchocerca volvulus Ectonucleotide pyrophosphatase\/phosphodiesterase family member 7 homolog 0.0063 0.0335 0.0239
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0283 0.2681 0.3042
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0063 0.0335 1
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.0139 0.0356
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0089 0.0621 0.0621
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0089 0.0621 0.0667
Brugia malayi hypothetical protein 0.0063 0.0335 0.034
Schistosoma mansoni endonuclease related 0.0239 0.2213 0.2402
Schistosoma mansoni hypothetical protein 0.0089 0.0621 0.057
Brugia malayi beta-lactamase 0.0043 0.0127 0.0103
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0063 0.0335 0.0335
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0063 0.0335 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0065 0.0356 0.0364
Echinococcus granulosus ectonucleotide 0.0335 0.3238 0.8294
Echinococcus granulosus transferase 0.0063 0.0335 0.0857
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0144

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 220 nM Inhibition of coagulation factor Xa ChEMBL. 10698459
Ki (binding) = 1000 nM Inhibitory activity against trypsin ChEMBL. 10698459
Ki (binding) = 3600 nM Inhibitory activity against thrombin ChEMBL. 10698459

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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