Detailed information for compound 159566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.476 | Formula: C25H24N3O4
  • H donors: 2 H acceptors: 4 LogP: 3.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]([C@@H]1C(=O)N2[C@@H]1CC(=[CH]2C(=O)[O-])c1ccc2c(c1)ccc(c2)C[n+]1cccc(c1)N)O
  • InChi: 1S/C25H23N3O4/c1-14(29)22-21-11-20(23(25(31)32)28(21)24(22)30)18-7-6-16-9-15(4-5-17(16)10-18)12-27-8-2-3-19(26)13-27/h2-10,13-14,21-22,29H,11-12,26H2,1H3/t14?,21-,22-/m1/s1
  • InChiKey: XEIXYMIHLZTFNO-AQBKOUMTSA-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
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0092 0.0092
Echinococcus granulosus nicalin 0.0041 0.02 0.02
Brugia malayi hypothetical protein 0.011 0.0862 0.0862
Echinococcus multilocularis presenilin enhancer 2 0.0212 0.1832 0.1832
Echinococcus multilocularis gamma secretase subunit aph 1 0.1072 1 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0226 0.1964 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0226 0.1964 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0019 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.0399 0.0399
Entamoeba histolytica presenilin 1 peptidase, putative 0.0226 0.1964 1
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0236 0.0236
Echinococcus multilocularis presenilin 0.0226 0.1964 0.1964
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0019 0 0.5
Brugia malayi Presenilin-like protein At2g29900 0.0079 0.0568 0.0568
Echinococcus multilocularis nicalin 0.0041 0.02 0.02
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0019 0 0.5
Brugia malayi gamma-secretase subunit pen-2 0.0212 0.1832 0.1832
Loa Loa (eye worm) presenilin spe-4 0.0079 0.0568 0.0568
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0019 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0092 0.0092
Echinococcus multilocularis Nicastrin 0.011 0.0862 0.0862
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0212 0.1832 0.1832
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.015 0.015
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0226 0.1964 0.1964
Brugia malayi hypothetical protein 0.0079 0.0568 0.0568
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0019 0 0.5
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0226 0.1964 0.5191
Loa Loa (eye worm) CYP4Cod1 0.0029 0.0092 0.0092
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0019 0 0.5
Brugia malayi hypothetical protein 0.0079 0.0568 0.0568
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0019 0 0.5
Trypanosoma cruzi Nicastrin, putative 0.0041 0.02 0.0528
Echinococcus granulosus presenilin enhancer 2 0.0212 0.1832 0.1832
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.1072 1 1
Trypanosoma brucei Aph-1 protein, putative 0.0418 0.3784 1
Trypanosoma brucei Nicastrin, putative 0.0041 0.02 0.0528
Leishmania major cytochrome p450-like protein 0.0029 0.0092 0.0467
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0019 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0092 0.0242
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0019 0 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.0201 0.0201
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0201 0.0201
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0019 0 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0226 0.1964 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0019 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0019 0 0.5
Toxoplasma gondii hypothetical protein 0.0064 0.0422 0.7433
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0226 0.1964 0.5191
Schistosoma mansoni hypothetical protein 0.011 0.0862 0.0862
Brugia malayi Presenilin spe-4 0.0079 0.0568 0.0568
Brugia malayi hypothetical protein 0.0079 0.0568 0.0568
Brugia malayi Cytochrome P450 family protein 0.0029 0.0092 0.0092
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.0201 0.0201
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.0092 1
Brugia malayi Presenilin spe-4 0.0079 0.0568 0.0568
Trypanosoma cruzi Aph-1 protein, putative 0.0418 0.3784 1
Trichomonas vaginalis Nicastrin precursor, putative 0.011 0.0862 0.3841
Echinococcus granulosus Nicastrin 0.011 0.0862 0.0862
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0019 0 0.5
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0226 0.1964 0.5191
Schistosoma mansoni gamma-secretase subunit aph-1 0.1072 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0019 0 0.5
Toxoplasma gondii hypothetical protein 0.0079 0.0568 1
Brugia malayi Cytochrome P450 family protein 0.0061 0.0399 0.0399
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0019 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0019 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0236 0.0236
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.0201 0.0201
Leishmania major hypothetical protein, conserved 0.0064 0.0422 0.2148
Echinococcus granulosus presenilin 0.0226 0.1964 0.1964
Echinococcus granulosus gamma secretase subunit aph 1 0.1072 1 1
Brugia malayi Presenilin spe-4 0.0079 0.0568 0.0568
Loa Loa (eye worm) hypothetical protein 0.011 0.0862 0.0862
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0019 0 0.5
Trichomonas vaginalis Nicastrin precursor, putative 0.011 0.0862 0.3841
Mycobacterium leprae Conserved hypothetical protein 0.0019 0 0.5
Echinococcus multilocularis Nicastrin 0.011 0.0862 0.0862
Trypanosoma cruzi Nicastrin, putative 0.0041 0.02 0.0528
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0019 0 0.5
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0226 0.1964 1
Mycobacterium leprae putative cytochrome p450 0.0019 0 0.5
Brugia malayi Presenilin family protein 0.0226 0.1964 0.1964
Trypanosoma cruzi Aph-1 protein, putative 0.0418 0.3784 1
Brugia malayi hypothetical protein 0.011 0.0862 0.0862
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0019 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0029 0.0092 0.0242
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0064 0.0422 0.1115
Brugia malayi Cytochrome P450 family protein 0.0029 0.0092 0.0092
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0092 0.0242

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.02 Compound was evaluated for the antibacterial activity against Pseudomonas aeruginosa as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (binding) = 0.15 Dehydropeptidase-1 susceptibility. ChEMBL. 10522713
Activity (functional) = 0.43 Compound was evaluated for the antibacterial activity against Klebsiella.8 as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 0.53 Compound was evaluated for the antibacterial activity against methicillin-sensitive Staphylococcus aureus (MSSA)as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 0.64 Compound was evaluated for the antibacterial activity against Enterobacter as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 1.3 Compound was evaluated for the antibacterial activity against E. coli as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 2.3 Compound was evaluated for the antibacterial activity against Enterococcus as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 3 Compound was evaluated for the antibacterial activity against Serratia as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 6.5 Compound was evaluated for the antibacterial activity against Proteus as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 13 Compound was evaluated for the antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA)as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 44 Compound was evaluated for the antibacterial activity against methicillin-resistant coagulase-negative staphylococci (MRCNS)as fold improvement in activity with respect to imipenem. ChEMBL. 10522713

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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