Detailed information for compound 1333624

Basic information

Technical information
  • TDR Targets ID: 1333624
  • Name: N-(3-methylbutyl)-4-[(4-oxo-2-sulfanylidene-1 H-quinazolin-3-yl)methyl]benzamide
  • MW: 381.491 | Formula: C21H23N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.69 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)c1ccc(cc1)Cn1c(=S)[nH]c2c(c1=O)cccc2)C
  • InChi: 1S/C21H23N3O2S/c1-14(2)11-12-22-19(25)16-9-7-15(8-10-16)13-24-20(26)17-5-3-4-6-18(17)23-21(24)27/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H,23,27)
  • InChiKey: PQIBTQYAPXLLFK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-isopentyl-4-[(4-oxo-2-thioxo-1H-quinazolin-3-yl)methyl]benzamide
  • N-isoamyl-4-[(4-keto-2-thioxo-1H-quinazolin-3-yl)methyl]benzamide
  • Oprea1_312867

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.3093 0.3093
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.3093 0.3093
Echinococcus granulosus dna polymerase kappa 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Schistosoma mansoni coup transcription factor 0.0012 0.3093 0.3093
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.3093 0.3093
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.3093 0.3093
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.3093 0.3093
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.3093 0.3093
Leishmania major DNA polymerase eta, putative 0.0023 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.3093 0.3093
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.3093 0.3093
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0007 0 0.5
Brugia malayi ecdysteroid receptor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.3093 0.3093
Onchocerca volvulus 0.0012 0.3093 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.3093 0.3093
Leishmania major DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei unspecified product 0.0023 1 1
Echinococcus granulosus dna polymerase eta 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.3093 0.3093
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.3093 0.3093
Schistosoma mansoni thyroid hormone receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.3093 0.3093
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.3093 0.3093
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.3093 0.3093
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.3093 0.3093
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.3093 0.3093
Brugia malayi nuclear receptor NHR-88 0.0012 0.3093 0.3093
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.3093 0.3093
Brugia malayi steroid hormone receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.3093 0.3093
Giardia lamblia DINP protein human, muc B family 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.3093 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.3093 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.3093 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 1 1
Echinococcus multilocularis dna polymerase kappa 0.0023 1 1
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.3093 0.3093
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0007 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.3093 0.3093

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 23.1093 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.2841 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.5615 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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