Detailed information for compound 1943774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.84 | Formula: C17H21ClN6O3
  • H donors: 4 H acceptors: 4 LogP: 2.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)NC(=O)OC(C)(C)C)NCc1nc(Cl)cnc1N
  • InChi: 1S/C17H21ClN6O3/c1-17(2,3)27-16(26)23-11-6-4-10(5-7-11)22-15(25)21-8-12-14(19)20-9-13(18)24-12/h4-7,9H,8H2,1-3H3,(H2,19,20)(H,23,26)(H2,21,22,25)
  • InChiKey: IGUQAVVGGTUNQG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0164 0.3268 0.3268
Onchocerca volvulus Putative nachr subunit 0.0164 0.3268 0.6005
Loa Loa (eye worm) hypothetical protein 0.0179 0.371 0.371
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0164 0.3268 0.6005
Loa Loa (eye worm) hypothetical protein 0.0106 0.1611 0.1611
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0182 0.3799 0.5
Onchocerca volvulus 0.024 0.5442 1
Onchocerca volvulus 0.0188 0.3955 0.7268
Loa Loa (eye worm) hypothetical protein 0.024 0.5442 0.5442
Onchocerca volvulus 0.0106 0.1611 0.2959
Schistosoma mansoni calcium-activated potassium channel 0.0379 0.9443 0.9443
Brugia malayi hypothetical protein 0.024 0.5442 1
Schistosoma mansoni hypothetical protein 0.0134 0.2421 0.2421
Onchocerca volvulus 0.0106 0.1611 0.2959
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0164 0.3268 0.3268
Echinococcus multilocularis geminin 0.0134 0.2421 0.2421
Loa Loa (eye worm) hypothetical protein 0.02 0.4298 0.4298
Schistosoma mansoni hypothetical protein 0.0134 0.2421 0.2421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0165 0.3301 0.3301
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0164 0.3268 0.3268
Brugia malayi Cation transporter family protein 0.0106 0.1611 0.2959
Brugia malayi Pre-SET motif family protein 0.0165 0.3301 0.6066
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0164 0.3268 0.3268
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0164 0.3268 0.3268
Loa Loa (eye worm) hypothetical protein 0.0106 0.1611 0.1611
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0106 0.1611 0.1611
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0164 0.3268 0.3268
Loa Loa (eye worm) hypothetical protein 0.0083 0.0949 0.0949
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0164 0.3268 0.3268
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0106 0.1611 0.1611
Echinococcus granulosus geminin 0.0134 0.2421 0.2421
Trichomonas vaginalis set domain proteins, putative 0.0188 0.3955 0.5
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0164 0.3268 0.3268
Onchocerca volvulus 0.0106 0.1611 0.2959

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32 uM Inhibition of MK2 (unknown origin) by scintillation proximity assay ChEMBL. 26403928

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.

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