Detailed information for compound 262165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.654 | Formula: C29H32N4O3S
  • H donors: 2 H acceptors: 3 LogP: 4.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](CN1CCN(CC1)CC(=O)Nc1cccc(c1)c1ccccc1)COc1ccc2c(c1)nc(s2)C
  • InChi: 1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1
  • InChiKey: SZRMSHBRXJWBFG-RUZDIDTESA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Palmitoyl-CoA oxidase Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans fatty-acyl coA oxidase, peroxisomal beta-oxidation, similar to C.tropicalis POX5 Get druggable targets OG5_127307 All targets in OG5_127307
Neospora caninum Pc13g14410 protein, related Get druggable targets OG5_127307 All targets in OG5_127307
Loa Loa (eye worm) acyl-CoA oxidase Get druggable targets OG5_127307 All targets in OG5_127307
Brugia malayi Acyl-CoA oxidase family protein Get druggable targets OG5_127307 All targets in OG5_127307
Toxoplasma gondii acyl-CoA dehydrogenase, middle domain-containing protein Get druggable targets OG5_127307 All targets in OG5_127307
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127307 All targets in OG5_127307
Candida albicans fatty-acyl coenzyme A oxidase similar to C.tropicalis POX4, linked to POX102 Get druggable targets OG5_127307 All targets in OG5_127307
Candida albicans fatty-acyl coenzyme A oxidase similar to C.tropicalis POX2, linked to POX104 Get druggable targets OG5_127307 All targets in OG5_127307
Candida albicans fatty-acyl coenzyme A oxidase similar to C.tropicalis POX4, linked to POX102 Get druggable targets OG5_127307 All targets in OG5_127307
Candida albicans fatty-acyl coenzyme A oxidase similar to C.tropicalis POX2, linked to POX104 Get druggable targets OG5_127307 All targets in OG5_127307
Candida albicans fatty-acyl coA oxidase, peroxisomal beta-oxidation, similar to C.tropicalis POX5 Get druggable targets OG5_127307 All targets in OG5_127307

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus RING-box protein 2 homolog Palmitoyl-CoA oxidase   661 aa 659 aa 42.5 %
Dictyostelium discoideum acyl-CoA oxidase Palmitoyl-CoA oxidase   661 aa 625 aa 28.5 %
Dictyostelium discoideum acyl-CoA oxidase Palmitoyl-CoA oxidase   661 aa 585 aa 29.4 %
Drosophila melanogaster CG9527 gene product from transcript CG9527-RD Palmitoyl-CoA oxidase   661 aa 662 aa 32.6 %
Onchocerca volvulus Putative cyclin-dependent kinase 9 Palmitoyl-CoA oxidase   661 aa 677 aa 26.3 %
Dictyostelium discoideum hypothetical protein Palmitoyl-CoA oxidase   661 aa 627 aa 29.4 %
Drosophila melanogaster CG4586 gene product from transcript CG4586-RA Palmitoyl-CoA oxidase   661 aa 682 aa 40.6 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0048 0.1585 0.3431
Onchocerca volvulus Matrilysin homolog 0.0074 0.4621 1
Brugia malayi Hemopexin family protein 0.0048 0.1585 0.2947
Loa Loa (eye worm) matrixin family protein 0.0074 0.4621 0.859
Mycobacterium ulcerans hydrolase 0.0041 0.0827 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 0.1478 0.2747
Plasmodium vivax transporter, putative 0.0079 0.5187 0.5
Brugia malayi Matrixin family protein 0.0081 0.5379 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0041 0.0827 0.1537
Plasmodium vivax serine-repeat antigen 4 (SERA) 0.0079 0.5187 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.008 0.5217 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0122 1 0.5
Brugia malayi Acyl-CoA oxidase family protein 0.0053 0.2227 0.4139
Loa Loa (eye worm) matrixin family protein 0.0081 0.5379 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0041 0.0827 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0827 0.1537
Toxoplasma gondii hypothetical protein 0.0079 0.5187 1
Plasmodium vivax hypothetical protein, conserved 0.0079 0.5187 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.1585 0.3039
Onchocerca volvulus Matrix metalloproteinase homolog 0.0074 0.4621 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0041 0.0827 0.5

Activities

Activity type Activity value Assay description Source Reference
% remaining (ADMET) = 58 % Metabolic stability (% remaining at 30 mins) in human S9. ChEMBL. 14698201
Delta CPP (functional) = -4.3 mmHg Electrophysiological effect on isolated guinea pig heart as change in coronary perfusion pressure at 3 uM ChEMBL. 14698201
Delta H-V (functional) = 0 ms Electrophysiological effect on isolated guinea pig heart as change in H-V interval at 3 uM ChEMBL. 14698201
Delta S-H (functional) = 3 ms Electrophysiological effect on isolated guinea pig heart as change in S-H interval at 3 uM ChEMBL. 14698201
IC50 (binding) = 180 nM Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. ChEMBL. 14698201
IC50 (binding) = 180 nM Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. ChEMBL. 14698201
IC50 (ADMET) = 6 uM Inhibition of cytochrome P450 1A2 of isolated guinea pig heart ChEMBL. 14698201
IC50 (ADMET) = 6 uM Inhibition of cytochrome P450 1A2 of isolated guinea pig heart ChEMBL. 14698201
IC50 (ADMET) = 24 uM Inhibition of cytochrome P450 2C9 of isolated guinea pig heart ChEMBL. 14698201
IC50 (ADMET) = 24 uM Inhibition of cytochrome P450 2C9 of isolated guinea pig heart ChEMBL. 14698201
IC50 (ADMET) = 37 uM Inhibition of cytochrome P450 3A4 of isolated guinea pig heart ChEMBL. 14698201
IC50 (ADMET) = 37 uM Inhibition of cytochrome P450 3A4 of isolated guinea pig heart ChEMBL. 14698201

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.