Detailed information for compound 106043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.494 | Formula: C23H27N5
  • H donors: 1 H acceptors: 2 LogP: 5.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(nc2c1c1ccn(c1cc2)Cc1ccc(cc1)C(C)C)N(C)C
  • InChi: 1S/C23H27N5/c1-15(2)17-8-6-16(7-9-17)14-28-13-12-18-20(28)11-10-19-21(18)22(24-3)26-23(25-19)27(4)5/h6-13,15H,14H2,1-5H3,(H,24,25,26)
  • InChiKey: WRGIOZQVFSODHP-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) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Tolloid protein 1 0.0151 0.0742 0.0617
Echinococcus granulosus cyclin dependent kinase 1 0.0182 0.1317 0.1627
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0354 0.4598 0.7394
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0163 0.0964 0.1808
Echinococcus multilocularis geminin 0.0197 0.1611 0.2144
Brugia malayi Trypsin family protein 0.0163 0.0964 0.1808
Mycobacterium ulcerans hypothetical protein 0.0163 0.0964 0.5
Loa Loa (eye worm) hypothetical protein 0.025 0.2611 0.49
Trypanosoma cruzi cdc2-related kinase 3 0.0182 0.1317 0.2804
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0182 0.1317 0.2471
Onchocerca volvulus 0.0392 0.5329 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0218 0.2003 0.2832
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Loa Loa (eye worm) DOMON domain-containing protein 0.0318 0.3918 0.7352
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.1317 0.1627
Schistosoma mansoni protein kinase 0.0432 0.6081 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0182 0.1317 0.2804
Loa Loa (eye worm) hypothetical protein 0.0163 0.0964 0.1808
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0182 0.1317 0.2804
Trypanosoma cruzi hypothetical protein, conserved 0.0306 0.3694 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Trypanosoma cruzi cdc2-related kinase 1 0.0182 0.1317 0.2804
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.1317 1
Trypanosoma cruzi cdc2-related kinase 1 0.0182 0.1317 0.2804
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Loa Loa (eye worm) TK/ROR protein kinase 0.0306 0.3694 0.6931
Schistosoma mansoni hypothetical protein 0.0197 0.1611 0.2144
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0362 0.4754 0.7667
Loa Loa (eye worm) trypsin family protein 0.0163 0.0964 0.1808
Echinococcus multilocularis cyclin dependent kinase 1 0.0182 0.1317 0.1627
Giardia lamblia Kinase, CMGC CDK 0.0182 0.1317 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 0.0964 0.1006
Onchocerca volvulus 0.0163 0.0964 0.1307
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Echinococcus granulosus enteropeptidase 0.0163 0.0964 0.1006
Brugia malayi Trypsin family protein 0.0163 0.0964 0.1808
Loa Loa (eye worm) hypothetical protein 0.025 0.2611 0.49
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0163 0.0964 0.1006
Schistosoma mansoni serine/threonine protein kinase 0.0354 0.4598 0.7394
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0163 0.0964 0.1006
Echinococcus granulosus geminin 0.0197 0.1611 0.2144
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0185 0.1391 0.1757
Loa Loa (eye worm) hypothetical protein 0.0114 0.0029 0.0055
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0354 0.4598 0.7394
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 0.0964 0.1006
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0155 0.0807 0.1513
Brugia malayi Cyclin, N-terminal domain containing protein 0.0185 0.1391 0.261
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0354 0.4598 0.8545
Schistosoma mansoni protein kinase 0.0432 0.6081 1
Echinococcus granulosus tissue type plasminogen activator 0.0306 0.3694 0.5804
Loa Loa (eye worm) hypothetical protein 0.0306 0.3694 0.6931
Loa Loa (eye worm) cyclin domain-containing protein 0.0223 0.2105 0.395
Echinococcus multilocularis cyclin dependent kinase 1 0.0182 0.1317 0.1627
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0432 0.6081 1
Echinococcus multilocularis cyclin dependent kinase 0.0182 0.1317 0.1627
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Echinococcus multilocularis tissue type plasminogen activator 0.0306 0.3694 0.5804
Loa Loa (eye worm) hypothetical protein 0.0163 0.0964 0.1808
Entamoeba histolytica cell division protein kinase 2, putative 0.0182 0.1317 1
Loa Loa (eye worm) hypothetical protein 0.0129 0.0307 0.0577
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0306 0.3694 1
Echinococcus multilocularis Mastin 0.0163 0.0964 0.1006
Onchocerca volvulus 0.0163 0.0964 0.1307
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Brugia malayi Calcitonin receptor-like protein seb-1 0.0114 0.0029 0.0055
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0376 0.5024 0.9428
Schistosoma mansoni hypothetical protein 0.0306 0.3694 0.5804
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.025 0.2611 0.3902
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0151 0.0742 0.1392
Schistosoma mansoni cyclin B3 0.0185 0.1391 0.1757
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.1317 1
Onchocerca volvulus 0.0163 0.0964 0.1307
Giardia lamblia Kinase, CMGC CDK 0.0182 0.1317 1
Schistosoma mansoni hypothetical protein 0.0163 0.0964 0.1006
Onchocerca volvulus 0.0133 0.0391 0.0167
Echinococcus granulosus cyclin dependent kinase 5 0.0182 0.1317 0.1627
Loa Loa (eye worm) hypothetical protein 0.0177 0.1234 0.2315
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0151 0.0742 0.0617
Loa Loa (eye worm) cyclin domain-containing protein 0.0185 0.1391 0.261
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 0.0964 0.1006
Echinococcus granulosus transmembrane protease serine 3 0.0163 0.0964 0.1006
Loa Loa (eye worm) hypothetical protein 0.0133 0.0391 0.0734
Toxoplasma gondii kringle domain-containing protein 0.0306 0.3694 0.2737
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Echinococcus multilocularis enteropeptidase 0.0163 0.0964 0.1006
Loa Loa (eye worm) hypothetical protein 0.0163 0.0964 0.1808
Loa Loa (eye worm) hypothetical protein 0.0318 0.3918 0.7352
Onchocerca volvulus 0.025 0.2611 0.4588
Schistosoma mansoni protein kinase 0.0432 0.6081 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0432 0.6081 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0223 0.2105 0.395
Toxoplasma gondii PAN domain-containing protein 0.0637 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0114 0.0029 0.0055
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0163 0.0964 0.1006
Trypanosoma cruzi cdc2-related kinase 3 0.0182 0.1317 0.2804
Schistosoma mansoni hypothetical protein 0.0163 0.0964 0.1006
Echinococcus granulosus glycoprotein Antigen 5 0.0163 0.0964 0.1006
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0376 0.5024 0.9428
Brugia malayi hypothetical protein 0.0163 0.0964 0.1808
Loa Loa (eye worm) hypothetical protein 0.0163 0.0964 0.1808
Brugia malayi SEA domain containing protein 0.0318 0.3918 0.7352
Leishmania major hypothetical protein, conserved 0.0306 0.3694 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0301 0.36 0.5639
Brugia malayi Calcium binding EGF domain containing protein 0.0129 0.0307 0.0577
Loa Loa (eye worm) hypothetical protein 0.0392 0.5329 1
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.1317 0.1627
Trypanosoma brucei cdc2-related kinase 3 0.0182 0.1317 1
Onchocerca volvulus 0.0318 0.3918 0.719
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0163 0.0964 0.1006
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Echinococcus multilocularis glycoprotein Antigen 5 0.0163 0.0964 0.1006
Onchocerca volvulus 0.0318 0.3918 0.719
Onchocerca volvulus Arrow homolog 0.0155 0.0807 0.0994
Loa Loa (eye worm) hypothetical protein 0.0163 0.0964 0.1808
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0185 0.1391 0.1757
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0354 0.4598 0.8629
Onchocerca volvulus 0.0163 0.0964 0.1307
Brugia malayi cell division control protein 2 homolog 0.0182 0.1317 0.2471
Brugia malayi Cyclin, N-terminal domain containing protein 0.0133 0.0391 0.0734
Echinococcus multilocularis transmembrane protease serine 3 0.0163 0.0964 0.1006
Echinococcus granulosus Mastin 0.0163 0.0964 0.1006
Onchocerca volvulus 0.0318 0.3918 0.719
Brugia malayi Cyclin, N-terminal domain containing protein 0.0133 0.0391 0.0734
Entamoeba histolytica cell division protein kinase 2, putative 0.0182 0.1317 1
Trypanosoma brucei cdc2-related kinase 1 0.0182 0.1317 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0306 0.3694 1
Brugia malayi Protein kinase domain containing protein 0.0182 0.1317 0.2471
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0155 0.0807 0.1513
Schistosoma mansoni hypothetical protein 0.0318 0.3918 0.6198
Onchocerca volvulus 0.0318 0.3918 0.719
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0182 0.1317 0.2471
Schistosoma mansoni cercarial elastase (S01 family) 0.0163 0.0964 0.1006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0114 0.0029 0.0055
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0354 0.4598 0.8629
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0182 0.1317 0.1627
Brugia malayi Protein kinase domain containing protein 0.0306 0.3694 0.6931
Loa Loa (eye worm) hypothetical protein 0.0151 0.0742 0.1392
Brugia malayi Trypsin family protein 0.0163 0.0964 0.1808
Brugia malayi Protein kinase domain containing protein 0.0354 0.4598 0.8629
Echinococcus multilocularis cyclin dependent kinase 5 0.0182 0.1317 0.1627
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0163 0.0964 0.1006
Brugia malayi Trypsin-like protease protein 5 0.0163 0.0964 0.1808
Echinococcus granulosus cyclin dependent kinase 0.0182 0.1317 0.1627
Onchocerca volvulus 0.0306 0.3694 0.6743
Echinococcus granulosus Tolloid protein 1 0.0151 0.0742 0.0617
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.1317 1
Onchocerca volvulus 0.0163 0.0964 0.1307
Brugia malayi Trypsin family protein 0.025 0.2611 0.49
Brugia malayi Kringle domain containing protein 0.0306 0.3694 0.6931
Loa Loa (eye worm) hypothetical protein 0.0155 0.0807 0.1513
Loa Loa (eye worm) hypothetical protein 0.0209 0.1846 0.3463
Loa Loa (eye worm) hypothetical protein 0.0133 0.0391 0.0734
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0163 0.0964 0.1006
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0182 0.1317 0.2471
Schistosoma mansoni hypothetical protein 0.0197 0.1611 0.2144
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0354 0.4598 0.8629
Brugia malayi Muscle positioning protein 4 0.0392 0.5329 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3200 nM Inhibitory activity against binding to Thrombin receptor 1 (PAR-1) ChEMBL. 10450984
IC50 (binding) = 3200 nM Inhibitory activity against binding to Thrombin receptor 1 (PAR-1) ChEMBL. 10450984
Inhibition (functional) % Compound was evaluated for the inhibition of aggregation induced by 0.1 U/mL thrombin at 10 microM concentration and determined at 2 min; NA = Not active ChEMBL. 10450984
Inhibition (functional) 0 % Compound was evaluated for the inhibition of aggregation induced by 0.1 U/mL thrombin at 10 microM concentration and determined at 2 min; NA = Not active ChEMBL. 10450984

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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