Detailed information for compound 793528

Basic information

Technical information
  • TDR Targets ID: 793528
  • Name: N-(3-diethylaminopropyl)-3-(4-fluorophenyl)-2 -(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoli ne-4-carboxamide
  • MW: 455.565 | Formula: C26H34FN3O3
  • H donors: 1 H acceptors: 2 LogP: 3.01 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1C(=O)c2ccccc2C(C1c1ccc(cc1)F)C(=O)NCCCN(CC)CC
  • InChi: 1S/C26H34FN3O3/c1-4-29(5-2)16-8-15-28-25(31)23-21-9-6-7-10-22(21)26(32)30(17-18-33-3)24(23)19-11-13-20(27)14-12-19/h6-7,9-14,23-24H,4-5,8,15-18H2,1-3H3,(H,28,31)
  • InChiKey: JADLFWJKFHHLIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-diethylaminopropyl)-3-(4-fluorophenyl)-1-keto-2-(2-methoxyethyl)-3,4-dihydroisoquinoline-4-carboxamide
  • MLS000729813
  • N-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
  • SMR000308090

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
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0158 0.0158
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0158 0.0273
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0203 0.2885 0.5
Loa Loa (eye worm) hypothetical protein 0.0514 0.9076 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0158 0.0158
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0203 0.2885 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0561 1 1
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0203 0.2885 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.172 0.1895
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.3366 0.3366
Loa Loa (eye worm) hypothetical protein 0.006 0.0052 0.0057
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0052 0.0057
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0203 0.2885 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.172 0.1895
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0158 0.0175
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0158 0.0158
Brugia malayi MH2 domain containing protein 0.0144 0.172 0.1895
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0203 0.2885 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0203 0.2885 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0158 0.0158
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.3366 0.3366
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0203 0.2885 0.5
Loa Loa (eye worm) MBCTL1 0.0066 0.0158 0.0175
Schistosoma mansoni hypothetical protein 0.035 0.5814 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0052 0.0057
Onchocerca volvulus 0.0058 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0052 0.0057
Brugia malayi hypothetical protein 0.0514 0.9076 1
Echinococcus multilocularis neuropeptide receptor A26 0.0561 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0561 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0158 0.0175
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0 0.5
Mycobacterium ulcerans hydrolase/amidase 0.0269 0.4209 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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) 79.4328 uM PubChem BioAssay. qHTS of PTHR Inhibitors: 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
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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.