Detailed information for compound 207422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.546 | Formula: C25H32N4O4
  • H donors: 4 H acceptors: 3 LogP: 2.51 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1cccc(c1C)C)CNCCC(=O)Nc1ccc(cc1)C1=NNC(=O)CC1C
  • InChi: 1S/C25H32N4O4/c1-16-5-4-6-22(18(16)3)33-15-21(30)14-26-12-11-23(31)27-20-9-7-19(8-10-20)25-17(2)13-24(32)28-29-25/h4-10,17,21,26,30H,11-15H2,1-3H3,(H,27,31)(H,28,32)
  • InChiKey: LFESZVLGMHFUMU-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis acetylcholinesterase 0.0218 0.0642 0.0642
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0427 0.1382 1
Schistosoma mansoni choline o-acyltransferase 0.286 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0064 0.0064
Brugia malayi Choline O-acetyltransferase 0.286 1 1
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.001 0.0131
Loa Loa (eye worm) acetylcholinesterase 1 0.0218 0.0642 0.0642
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0427 0.1382 0.1382
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0427 0.1382 0.1382
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.001 0.0138
Schistosoma mansoni choline o-acyltransferase 0.0427 0.1382 0.1382
Loa Loa (eye worm) hypothetical protein 0.004 0.001 0.001
Onchocerca volvulus 0.0427 0.1382 1
Loa Loa (eye worm) choline O-acetyltransferase 0.286 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0427 0.1382 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.001 0.0131
Onchocerca volvulus 0.0242 0.0728 0.5267
Brugia malayi beta-lactamase family protein 0.004 0.001 0.001
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.001 0.0138
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0427 0.1382 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0064 0.0064
Onchocerca volvulus 0.004 0.001 0.0073
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.0624 0.0624
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0427 0.1382 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.001 0.001
Echinococcus multilocularis choline O acetyltransferase 0.286 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0427 0.1382 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0427 0.1382 1
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.001 0.0131
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.001 1
Trichomonas vaginalis set domain proteins, putative 0.0242 0.0728 1
Mycobacterium leprae Probable lipase LipE 0.004 0.001 0.5
Mycobacterium tuberculosis Probable hydrolase 0.004 0.001 0.0131
Mycobacterium tuberculosis Conserved protein 0.004 0.001 0.0131
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0427 0.1382 0.1382
Trypanosoma cruzi hypothetical protein, conserved 0.0427 0.1382 1
Loa Loa (eye worm) hypothetical protein 0.004 0.001 0.001
Loa Loa (eye worm) carboxylesterase 0.0218 0.0642 0.0642
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0427 0.1382 1
Leishmania major carnitine palmitoyltransferase-like protein 0.0427 0.1382 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0427 0.1382 0.1382
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.001 0.0131
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.001 0.0138
Mycobacterium tuberculosis Conserved protein 0.004 0.001 0.0131
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0427 0.1382 0.1382
Loa Loa (eye worm) hypothetical protein 0.0218 0.0642 0.0642
Loa Loa (eye worm) beta-lactamase 0.004 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.004 0.001 0.001
Onchocerca volvulus 0.0427 0.1382 1
Onchocerca volvulus 0.0427 0.1382 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0218 0.0642 0.0642
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0427 0.1382 1
Plasmodium vivax hypothetical protein, conserved 0.004 0.001 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.001 0.001
Onchocerca volvulus 0.004 0.001 0.0073
Echinococcus granulosus carboxylesterase 5A 0.0218 0.0642 0.0642
Echinococcus granulosus acetylcholinesterase 0.0218 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.286 1 1
Mycobacterium leprae conserved hypothetical protein 0.004 0.001 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0427 0.1382 0.1382
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.001 0.0131
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0064 0.0064
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0064 0.0064
Brugia malayi Carboxylesterase family protein 0.0218 0.0642 0.0642
Trypanosoma cruzi hypothetical protein, conserved 0.0427 0.1382 1
Trichomonas vaginalis esterase, putative 0.004 0.001 0.0138
Mycobacterium ulcerans lipase LipD 0.004 0.001 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.001 0.001
Echinococcus granulosus acetylcholinesterase 0.0218 0.0642 0.0642
Trypanosoma cruzi hypothetical protein, conserved 0.0427 0.1382 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0427 0.1382 0.1382
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.001 0.0138
Echinococcus multilocularis acetylcholinesterase 0.0218 0.0642 0.0642
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0427 0.1382 0.1382
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0218 0.0642 0.0642
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0427 0.1382 1
Echinococcus granulosus choline O acetyltransferase 0.286 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0003 0.0003
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0427 0.1382 1
Brugia malayi beta-lactamase family protein 0.004 0.001 0.001
Mycobacterium tuberculosis Conserved protein 0.004 0.001 0.0131
Echinococcus multilocularis carboxylesterase 5A 0.0218 0.0642 0.0642
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0427 0.1382 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0427 0.1382 0.1382
Leishmania major carnitine/choline acetyltransferase, putative 0.0427 0.1382 1
Mycobacterium ulcerans hypothetical protein 0.004 0.001 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0427 0.1382 1
Schistosoma mansoni hypothetical protein 0.0038 0.0003 0.0003
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0427 0.1382 1
Toxoplasma gondii ABC1 family protein 0.004 0.001 0.5
Mycobacterium ulcerans beta-lactamase 0.004 0.001 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.0767 1
Loa Loa (eye worm) hypothetical protein 0.004 0.001 0.001
Brugia malayi Carboxylesterase family protein 0.0218 0.0642 0.0642
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.001 0.001
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0427 0.1382 1
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.001 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0003 0.0003
Onchocerca volvulus 0.004 0.001 0.0073
Loa Loa (eye worm) hypothetical protein 0.004 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0427 0.1382 0.1382
Trypanosoma brucei hypothetical protein, conserved 0.0427 0.1382 1
Loa Loa (eye worm) hypothetical protein 0.004 0.001 0.001
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.001 0.0138
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.001 0.001
Brugia malayi beta-lactamase 0.004 0.001 0.001
Onchocerca volvulus 0.0427 0.1382 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.001 0.0131
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0427 0.1382 1
Brugia malayi Pre-SET motif family protein 0.0213 0.0624 0.0624

Activities

Activity type Activity value Assay description Source Reference
ED40 (functional) = 2.5 uM kg-1 Dose required to produce a fall in blood pressure of 40 mmHg in the anesthetized rat ChEMBL. 2892934
ED50 (functional) = 2.4 uM kg-1 Dose required to produce a 50% increase in blood flow to the autoperfused hindquarters of the anesthetized rat ChEMBL. 2892934
ID50 (functional) = 0.6 uM kg-1 Beta1-adrenoceptor antagonsim of compound expressed as inhibition of isoprenaline-induced tachycardia in the ganglion-blocked anesthetized cat ChEMBL. 2892934
ID50 (functional) = 0.6 uM kg-1 Beta1-adrenoceptor antagonsim of compound expressed as inhibition of isoprenaline-induced tachycardia in the ganglion-blocked anesthetized cat ChEMBL. 2892934
ISA (functional) = 0.14 Intrinsic Sympathomimetic Activity (ISA) determined from the ratio of the maximal compound and isoprenaline induced tachycardia in anesthetized ganglion blocked cats following intravenous administration ChEMBL. 2892934
ISA (functional) = 0.14 Intrinsic Sympathomimetic Activity (ISA) determined from the ratio of the maximal compound and isoprenaline induced tachycardia in anesthetized ganglion blocked cats following intravenous administration ChEMBL. 2892934

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.