Detailed information for compound 79943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.811 | Formula: C17H18ClN5O
  • H donors: 2 H acceptors: 2 LogP: 1.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cnc(c(c1)/C=C/C(=O)N(Cc1ccccc1)C)N=C(N)N
  • InChi: 1S/C17H18ClN5O/c1-23(11-12-5-3-2-4-6-12)15(24)8-7-13-9-14(18)10-21-16(13)22-17(19)20/h2-10H,11H2,1H3,(H4,19,20,21,22)/b8-7+
  • InChiKey: HARQEJASRGXNTN-BQYQJAHWSA-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 plasminogen activator, urokinase 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
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0097 0.1781 0.2378
Trypanosoma brucei cysteine peptidase C (CPC) 0.0095 0.1724 1
Echinococcus multilocularis cathepsin b 0.0288 0.749 0.7438
Loa Loa (eye worm) cathepsin B 0.0095 0.1724 0.2302
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0124 0.2604 0.2134
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.017 0.398 0.3597
Loa Loa (eye worm) prolyl oligopeptidase 0.017 0.398 0.5314
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0372 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.749 0.733
Leishmania major hypothetical protein, conserved 0.0097 0.1781 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.2604 0.3477
Echinococcus granulosus cathepsin b 0.0288 0.749 0.733
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.0757 0.0169
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.017 0.398 0.3855
Echinococcus granulosus calpain A 0.0063 0.0757 0.0169
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0063 0.0757 0.0169
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0095 0.1724 0.1198
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.749 0.733
Loa Loa (eye worm) hypothetical protein 0.0053 0.0473 0.0631
Echinococcus multilocularis calpain A 0.0063 0.0757 0.0565
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.017 0.398 0.3597
Echinococcus granulosus cathepsin b 0.0288 0.749 0.733
Echinococcus multilocularis cathepsin b 0.0288 0.749 0.7438
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.0757 0.0169
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0095 0.1724 0.9522
Giardia lamblia Cathepsin B precursor 0.0095 0.1724 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0194 0.0259
Toxoplasma gondii cathepsin B 0.0095 0.1724 0.1333
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0097 0.1781 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0095 0.1724 0.1635
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0288 0.749 1
Schistosoma mansoni hypothetical protein 0.0097 0.1781 0.1258
Onchocerca volvulus 0.0124 0.2604 0.6544
Toxoplasma gondii PAN domain-containing protein 0.034 0.905 1
Onchocerca volvulus 0.0097 0.178 0.4473
Brugia malayi prolyl oligopeptidase family protein 0.017 0.398 0.519
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.006 0.0676 0.0083
Loa Loa (eye worm) hypothetical protein 0.006 0.0676 0.0902
Onchocerca volvulus 0.0097 0.1781 0.4474
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0372 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0097 0.1781 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0288 0.749 0.733
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0063 0.0757 0.0565
Echinococcus multilocularis tissue type plasminogen activator 0.0097 0.1781 0.161
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0057 0.0598 0.0403
Toxoplasma gondii kringle domain-containing protein 0.0097 0.1781 0.14
Loa Loa (eye worm) hypothetical protein 0.0124 0.2604 0.3477
Loa Loa (eye worm) calpain family protein 1 0.006 0.0676 0.0902
Brugia malayi Protein kinase domain containing protein 0.0097 0.1781 0.2175
Brugia malayi Trypsin family protein 0.0124 0.2604 0.3304
Giardia lamblia Cathepsin B precursor 0.0095 0.1724 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0124 0.2604 0.2134
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.017 0.398 1
Brugia malayi calpain family protein 1 0.006 0.0676 0.0661
Brugia malayi calpain family protein 1 0.006 0.0676 0.0661
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0598 0.0554
Brugia malayi Kringle domain containing protein 0.0097 0.1781 0.2175
Loa Loa (eye worm) hypothetical protein 0.0288 0.749 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0288 0.749 0.733
Loa Loa (eye worm) calpain family protein 1 0.0044 0.0203 0.0271
Toxoplasma gondii PAN domain-containing protein 0.034 0.905 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0288 0.749 1
Echinococcus granulosus tissue type plasminogen activator 0.0097 0.1781 0.1258
Loa Loa (eye worm) TK/ROR protein kinase 0.0097 0.1781 0.2378
Trypanosoma cruzi hypothetical protein, conserved 0.0097 0.1781 0.1717
Loa Loa (eye worm) hypothetical protein 0.0044 0.0203 0.0271
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0095 0.1724 0.5
Giardia lamblia Cathepsin B precursor 0.0095 0.1724 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 50 % Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate at concentration of 1 mM ChEMBL. 11755350
Inhibition (binding) < 50 % In vitro inhibition of human plasmin. ChEMBL. 11755350
Inhibition (binding) < 50 % Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate at concentration of 1 mM ChEMBL. 11755350
Inhibition (binding) < 50 % In vitro inhibition of human plasmin. ChEMBL. 11755350
Ki (binding) = 2 uM In vitro inhibition of human urokinase Plasminogen Activator. ChEMBL. 11755350
Ki (binding) = 2 uM In vitro inhibition of human urokinase Plasminogen Activator. ChEMBL. 11755350

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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