Detailed information for compound 1490415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.513 | Formula: C25H28N4O6
  • H donors: 3 H acceptors: 5 LogP: 3.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)COC(=O)c1cccc(c1O)C)C
  • InChi: 1S/C25H28N4O6/c1-15(2)12-28(19(30)14-35-24(33)18-11-7-8-16(3)21(18)31)20-22(26)29(25(34)27-23(20)32)13-17-9-5-4-6-10-17/h4-11,15,31H,12-14,26H2,1-3H3,(H,27,32,34)
  • InChiKey: AAPALEFRVAWKQY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0051 0.0291 0.1255
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.02 0.1846 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.025 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0292 0.1518
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0366 0.3586 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0037 0.0037
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.025 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0237 0.1223
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0037 0.0198
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0037 0.0198
Brugia malayi Bromodomain containing protein 0.0091 0.07 0.3558
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.025 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0291 0.1513
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0366 0.3586 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.0552 0.2916
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.025 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.02 0.1846 0.1846
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0067 0.0457 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0507 0.0507
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0507 0.2677
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0067 0.0457 0.5
Echinococcus granulosus geminin 0.0205 0.1894 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0067 0.0457 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.02 0.1846 0.9749
Brugia malayi prolyl oligopeptidase family protein 0.0067 0.0457 0.2187
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0366 0.3586 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.02 0.1846 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0366 0.3586 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0067 0.0457 0.2411
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0207 0.0207
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.02 0.1846 0.9749
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0067 0.0457 0.0457
Loa Loa (eye worm) hypothetical protein 0.0049 0.0267 0.1386
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0067 0.0457 0.2411
Entamoeba histolytica fatty acid elongase, putative 0.0048 0.025 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.0237 0.0951
Schistosoma mansoni hypothetical protein 0.0205 0.1894 1
Schistosoma mansoni hypothetical protein 0.0205 0.1894 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0366 0.3586 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0067 0.0457 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0366 0.3586 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0366 0.3586 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0646 0.3453
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0067 0.0457 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0366 0.3586 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0067 0.0457 0.5
Echinococcus multilocularis geminin 0.0205 0.1894 0.1894
Schistosoma mansoni hypothetical protein 0.0025 0.0013 0.0071
Brugia malayi prolyl oligopeptidase family protein 0.02 0.1846 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0207 0.1091

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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