Detailed information for compound 1538837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.444 | Formula: C24H23NO4
  • H donors: 0 H acceptors: 3 LogP: 3.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC2=C(N(C1=O)Cc1ccccc1)CCCC2=O)OCc1ccccc1
  • InChi: 1S/C24H23NO4/c26-22-13-7-12-21-19(22)14-20(24(28)29-16-18-10-5-2-6-11-18)23(27)25(21)15-17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2
  • InChiKey: AMZXEJOXQYOHGR-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major cytochrome p450-like protein 0.0058 0.2406 0.1118
Loa Loa (eye worm) hypothetical protein 0.0144 0.686 0.6945
Mycobacterium leprae putative cytochrome p450 0.0058 0.2406 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.004 0.1466 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0058 0.2406 0.5
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.004 0.1466 0.1466
Loa Loa (eye worm) CYP4Cod1 0.0202 0.9878 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0202 0.9878 1
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.004 0.1466 0.1466
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0058 0.2406 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0058 0.2406 0.5
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.004 0.1466 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0058 0.2406 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0058 0.2406 0.1118
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0058 0.2406 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0058 0.2406 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0202 0.9878 1
Loa Loa (eye worm) cytochrome P450 0.0058 0.2406 0.2436
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0058 0.2406 0.5
Leishmania major cytochrome p450-like protein 0.0058 0.2406 0.1118
Echinococcus multilocularis 0.0058 0.2406 0.2406
Loa Loa (eye worm) cytochrome P450 family protein 0.0202 0.9878 1
Mycobacterium leprae Conserved hypothetical protein 0.0058 0.2406 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0058 0.2406 0.1118
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0058 0.2406 0.1118
Leishmania major cytochrome p450-like protein 0.0202 0.9878 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0.2406 0.1118
Brugia malayi cytochrome P450 0.0058 0.2406 0.2436
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0058 0.2406 0.5
Brugia malayi Cytochrome P450 family protein 0.0058 0.2406 0.2436
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0058 0.2406 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.2406 0.2436
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0058 0.2406 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi Cytochrome P450 family protein 0.0202 0.9878 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0058 0.2406 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0202 0.9878 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0058 0.2406 0.5
Brugia malayi Cytochrome P450 family protein 0.0202 0.9878 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0058 0.2406 0.1118
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0058 0.2406 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0058 0.2406 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0058 0.2406 0.5
Trypanosoma brucei cytochrome P450, putative 0.0202 0.9878 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0058 0.2406 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0058 0.2406 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0202 0.9878 1
Brugia malayi Augmenter of liver regeneration 0.004 0.1466 0.1484
Loa Loa (eye worm) hepatopoietin HPO2 0.004 0.1466 0.1484
Brugia malayi Cytochrome P450 family protein 0.0058 0.2406 0.2436
Schistosoma mansoni hypothetical protein 0.0058 0.2406 0.2406
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0058 0.2406 0.5
Schistosoma mansoni cytochrome P450 0.0058 0.2406 0.2406
Echinococcus granulosus cytochrome P450 2K1 0.0058 0.2406 0.2406
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0058 0.2406 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0058 0.2406 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0058 0.2406 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 13.811 uM PUBCHEM_BIOASSAY: High Throughput Screen for Tat Transport Inhibitors Measured in Microorganism System Using Plate Reader - 2093-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938] ChEMBL. No reference
Potency (functional) 0.0517 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) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli 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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