Detailed information for compound 1447701

Basic information

Technical information
  • TDR Targets ID: 1447701
  • Name: N-[2,5-dimethoxy-4-[(2-morpholin-4-ylacetyl)a mino]phenyl]-2-fluorobenzamide hydrochloride
  • MW: 453.892 | Formula: C21H25ClFN3O5
  • H donors: 2 H acceptors: 2 LogP: 2.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)c2ccccc2F)c(cc1NC(=O)CN1CCOCC1)OC.Cl
  • InChi: 1S/C21H24FN3O5.ClH/c1-28-18-12-17(24-21(27)14-5-3-4-6-15(14)22)19(29-2)11-16(18)23-20(26)13-25-7-9-30-10-8-25;/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)(H,24,27);1H
  • InChiKey: YWZJHFYQPKGDPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2,5-dimethoxy-4-[(2-morpholinoacetyl)amino]phenyl]-2-fluoro-benzamide hydrochloride
  • N-[2,5-dimethoxy-4-[(2-morpholino-1-oxoethyl)amino]phenyl]-2-fluorobenzamide hydrochloride
  • N-[2,5-dimethoxy-4-(2-morpholin-4-ylethanoylamino)phenyl]-2-fluoro-benzamide hydrochloride
  • MLS000687632
  • SMR000283407

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
Schistosoma mansoni hypothetical protein 0.0134 0.5112 0.3411
Echinococcus granulosus small conductance calcium activated potassium 0.0134 0.5112 0.3411
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0098 0.2581 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.2581 0.5049
Trypanosoma cruzi ion transport protein, putative 0.0114 0.3685 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0128 0.4659 0.2801
Leishmania major ion transport protein-like protein 0.0114 0.3685 0.5
Echinococcus multilocularis geminin 0.0205 1 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0098 0.2581 0.0383
Echinococcus multilocularis small conductance calcium activated potassium 0.0134 0.5112 0.3664
Loa Loa (eye worm) hypothetical protein 0.0067 0.0478 0.0935
Loa Loa (eye worm) hypothetical protein 0.0134 0.5112 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni calcium-activated potassium channel 0.0134 0.5112 0.3411
Trypanosoma cruzi ion transport protein, putative 0.0114 0.3685 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 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) 18.526 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) 20.5878 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: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 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) 79.4328 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.