Detailed information for compound 1183529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.852 | Formula: C15H26ClN5O2
  • H donors: 3 H acceptors: 0 LogP: 2.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)OCCCON/C(=N/C(=N/C(C)C)/N)/N.Cl
  • InChi: 1S/C15H25N5O2.ClH/c1-11(2)18-14(16)19-15(17)20-22-10-4-9-21-13-7-5-12(3)6-8-13;/h5-8,11H,4,9-10H2,1-3H3,(H5,16,17,18,19,20);1H
  • InChiKey: XQLGOZMVNGUUNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0816 0.2546
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.8618 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0816 0.3552
Loa Loa (eye worm) jmjC domain-containing protein 0.0067 0.1511 0.1735
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.1168 0.1336
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0219 0.0232
Toxoplasma gondii ABC1 family protein 0.0037 0.0219 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1168 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0219 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0219 0.0232
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0107 0.3206 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0219 0.0232
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0053 0.0149
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0816 0.2546
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0219 0.0682
Loa Loa (eye worm) hypothetical protein 0.0056 0.102 0.1164
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0997 0.1136
Plasmodium falciparum phd finger protein, putative 0.0033 0.0019 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0314 0.1313
Brugia malayi jmjC domain containing protein 0.0107 0.3206 0.3706
Loa Loa (eye worm) hypothetical protein 0.0037 0.0219 0.0232
Echinococcus granulosus peregrin 0.0033 0.0019 0.006
Onchocerca volvulus 0.0033 0.0053 0.0034
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1168 0.3605
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0219 0.0889
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.8842 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0219 1
Brugia malayi MH2 domain containing protein 0.0133 0.4355 0.5042
Loa Loa (eye worm) hypothetical protein 0.0037 0.0219 0.0232
Loa Loa (eye worm) hypothetical protein 0.0037 0.0219 0.0232
Brugia malayi jmjC domain containing protein 0.0039 0.0314 0.0343
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0053 0.0105
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0816 0.3552
Loa Loa (eye worm) hypothetical protein 0.0033 0.0053 0.0039
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0219 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0053 0.0165
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.1168 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0053 0.168
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0053 0.0149
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0219 0.0889
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0816 0.0927
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.1168 0.1101
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0053 0.0149
Mycobacterium leprae Probable lipase LipE 0.0037 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0219 0.0232
Onchocerca volvulus 0.0037 0.0219 0.02
Echinococcus multilocularis lysine specific demethylase 5A 0.0039 0.0314 0.0925
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0314 0.0343
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0019 0.006
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0816 0.2501
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.1168 0.512
Brugia malayi Pre-SET motif family protein 0.0232 0.8618 1
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.4355 0.5042
Loa Loa (eye worm) beta-lactamase 0.0037 0.0219 0.0232
Onchocerca volvulus 0.0037 0.0219 0.02
Echinococcus multilocularis jumonji domain containing protein 0.0045 0.0568 0.1721
Brugia malayi beta-lactamase family protein 0.0037 0.0219 0.0232
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0314 0.0979
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1168 1
Brugia malayi beta-lactamase family protein 0.0037 0.0219 0.0232
Onchocerca volvulus 0.0037 0.0219 0.02
Brugia malayi beta-lactamase 0.0037 0.0219 0.0232
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0053 0.0149
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0816 0.3552
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.4355 0.5042
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0314 0.1313
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0816 0.0927
Brugia malayi Pre-SET motif family protein 0.0033 0.0053 0.0039
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1168 0.3643
Echinococcus granulosus jumonji domain containing protein 0.0045 0.0568 0.1771
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0219 0.0626
Schistosoma mansoni jumonji domain containing protein 0.0085 0.2263 1
Giardia lamblia PHD finger protein 15 0.0033 0.0019 0.5
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0219 0.0232
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0816 0.2501
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0107 0.3206 1
Plasmodium vivax SET domain protein, putative 0.0033 0.0053 0.168
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0053 0.0105

Activities

Activity type Activity value Assay description Source Reference
Dose (ADMET) = 445 mg kg-1 Dose required for 100%, 31 day survival of Plasmodium berghai inoculated mice. ChEMBL. 11689078
ED (ADMET) = 265 mg kg-1 Dose needed to increase the 100% survival of treated animals (mouse), to twice the number of days ChEMBL. 11689078

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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