Detailed information for compound 1067175

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 268.284 | Formula: C13H17FN2O3
  • H donors: 2 H acceptors: 2 LogP: 0.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@H](C(=O)NCc1ccccc1F)NC(=O)C
  • InChi: 1S/C13H17FN2O3/c1-9(17)16-12(8-19-2)13(18)15-7-10-5-3-4-6-11(10)14/h3-6,12H,7-8H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1
  • InChiKey: DVEYGPGNYTYIHB-GFCCVEGCSA-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
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.064 0.225
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0342 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.064 0.1273
Loa Loa (eye worm) hypothetical protein 0.0042 0.064 0.271
Loa Loa (eye worm) hypothetical protein 0.0042 0.064 0.271
Loa Loa (eye worm) hypothetical protein 0.0042 0.064 0.271
Echinococcus multilocularis Aminotransferase class III 0.0049 0.0842 0.1569
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0049 0.0842 0.0216
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.064 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0957 0.3675
Onchocerca volvulus 0.0042 0.064 0.5
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0049 0.0842 0.0216
Leishmania major hypothetical protein, conserved 0.0042 0.064 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.2363 0.463
Brugia malayi beta-lactamase family protein 0.0042 0.064 0.225
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0049 0.0842 0.3158
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2363 0.4696
Echinococcus multilocularis geminin 0.0183 0.5031 1
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.064 0.5
Mycobacterium ulcerans hypothetical protein 0.0342 1 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0342 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.1279 0.2449
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0501 0.0882
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0049 0.0842 0.0216
Echinococcus granulosus ornithine aminotransferase 0.0049 0.0842 0.1569
Loa Loa (eye worm) hypothetical protein 0.0074 0.164 0.6942
Brugia malayi beta-lactamase family protein 0.0042 0.064 0.225
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0049 0.0842 0.0216
Loa Loa (eye worm) hypothetical protein 0.0042 0.064 0.271
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0049 0.0842 0.0216
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0049 0.0842 0.0216
Echinococcus granulosus Aminotransferase class III 0.0049 0.0842 0.1569
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0269 0.7732 0.7577
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2363 0.4696
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0342 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0658 0.2786
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0049 0.0842 0.0216
Schistosoma mansoni hypothetical protein 0.0183 0.5031 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.064 0.271
Schistosoma mansoni hypothetical protein 0.0036 0.044 0.0875
Onchocerca volvulus 0.0042 0.064 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.2363 0.4696
Echinococcus multilocularis ornithine aminotransferase 0.0049 0.0842 0.1569
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.064 0.1163
Schistosoma mansoni bromodomain containing protein 0.0066 0.1397 0.2776
Brugia malayi beta-lactamase 0.0042 0.064 0.225
Plasmodium vivax ornithine aminotransferase, putative 0.0049 0.0842 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.2363 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.2363 0.463
Brugia malayi Bromodomain containing protein 0.004 0.0579 0.1973
Loa Loa (eye worm) hypothetical protein 0.0052 0.0957 0.405
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0957 0.3675
Echinococcus granulosus geminin 0.0183 0.5031 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0049 0.0842 1
Brugia malayi Bromodomain containing protein 0.0079 0.178 0.738
Mycobacterium ulcerans L-lysine aminotransferase 0.0049 0.0842 0.0216
Loa Loa (eye worm) hypothetical protein 0.0036 0.044 0.1863
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.064 0.1163
Plasmodium falciparum ornithine aminotransferase 0.0049 0.0842 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0501 0.0882
Mycobacterium tuberculosis Probable aminotransferase 0.0342 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.064 0.271
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.064 0.1273
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.2363 0.463
Mycobacterium ulcerans acetylornithine aminotransferase 0.0049 0.0842 0.0216
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.064 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0721 0.3051
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0049 0.0842 0.0216
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0049 0.0842 0.0216
Schistosoma mansoni hypothetical protein 0.0183 0.5031 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0049 0.0842 0.0216
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0049 0.0842 0.1674
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.064 0.271
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.2363 0.463
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0049 0.0842 0.5
Onchocerca volvulus 0.0042 0.064 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0049 0.0842 0.1569
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0049 0.0842 0.0216
Loa Loa (eye worm) hypothetical protein 0.004 0.0581 0.2458
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.044 0.1351
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0063 0.0124
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.2363 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0049 0.0842 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0957 0.405
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.1279 0.2449
Loa Loa (eye worm) beta-lactamase 0.0042 0.064 0.271

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 10 mg kg-1 Anticonvulsant activity in ip dosed albino CF1 mouse seizure model assessed as protection against hind limb extension by MES test ChEMBL. 20041718
TD50 (ADMET) = 100 mg kg-1 Neurological toxicity in ip dosed albino CF1 mouse assessed as neurological impairment by rotarod test ChEMBL. 20041718

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

No literature references available for this target.

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