Detailed information for compound 1335941

Basic information

Technical information
  • TDR Targets ID: 1335941
  • Name: 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin -2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetami de
  • MW: 439.526 | Formula: C22H18FN3O2S2
  • H donors: 1 H acceptors: 2 LogP: 3.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CSc1nc2ccccc2c(=O)n1Cc1ccc(cc1)F
  • InChi: 1S/C22H18FN3O2S2/c23-16-9-7-15(8-10-16)13-26-21(28)18-5-1-2-6-19(18)25-22(26)30-14-20(27)24-12-17-4-3-11-29-17/h1-11H,12-14H2,(H,24,27)
  • InChiKey: FHBRJJQTFSTYDE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-[(4-fluorophenyl)methyl]-4-oxo-quinazolin-2-yl]sulfanyl-N-(2-thienylmethyl)acetamide
  • 2-[[3-[(4-fluorophenyl)methyl]-4-oxo-2-quinazolinyl]thio]-N-(2-thienylmethyl)acetamide
  • 2-[[3-(4-fluorobenzyl)-4-keto-quinazolin-2-yl]thio]-N-(2-thienylmethyl)acetamide
  • 2-[3-[(4-fluorophenyl)methyl]-4-oxo-quinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)ethanamide
  • MLS000334409
  • SMR000249167

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
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
Plasmodium vivax casein kinase 1, putative 0.0088 1 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0433 0.0433
Onchocerca volvulus 0.0035 0.3626 0.3507
Brugia malayi ecdysteroid receptor 0.0012 0.0951 0.0782
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0433 0.0433
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0951 0.0868
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0951 0.0782
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0951 0.0782
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0951 0.0868
Trypanosoma cruzi casein kinase, putative 0.0088 1 1
Brugia malayi steroid hormone receptor 0.0012 0.0951 0.0782
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0951 0.0782
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Brugia malayi hypothetical protein 0.0006 0.0266 0.0084
Trypanosoma cruzi casein kinase, putative 0.0088 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0951 0.0782
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0759 0.0586
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0951 0.0782
Echinococcus granulosus cpg binding protein 0.0037 0.3861 0.3747
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0951 0.0782
Echinococcus multilocularis casein kinase I gamma 0.007 0.787 0.783
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0951 0.0782
Schistosoma mansoni nuclear receptor nhr-48 0.0006 0.0183 0.0094
Schistosoma mansoni cpg binding protein 0.0037 0.3861 0.3806
Schistosoma mansoni cpg binding protein 0.0035 0.3626 0.3568
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0433 0.0433
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0951 0.0782
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0951 0.0782
Loa Loa (eye worm) hypothetical protein 0.0006 0.0266 0.0084
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0951 0.0868
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0524 0.0437
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Schistosoma mansoni protein kinase 0.0088 1 1
Echinococcus granulosus casein kinase I alpha 0.0088 1 1
Echinococcus granulosus casein kinase I alpha 0.0088 1 1
Schistosoma mansoni zinc finger protein 0.0006 0.0183 0.0094
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0951 0.0782
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0775 0.0603
Trypanosoma cruzi casein kinase, putative 0.0088 1 1
Onchocerca volvulus 0.0087 0.9831 0.9828
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Plasmodium falciparum casein kinase 1 0.0088 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0006 0.0266 0.0084
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0006 0.0183 0.0094
Entamoeba histolytica casein kinase, putative 0.0088 1 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0266 0.0084
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0951 0.0782
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0951 0.0782
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0951 0.0782
Trypanosoma cruzi casein kinase, putative 0.0088 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0524 0.0347
Brugia malayi nuclear receptor NHR-88 0.0012 0.0951 0.0782
Echinococcus multilocularis casein kinase I alpha 0.0088 1 1
Schistosoma mansoni serine/threonine protein kinase 0.007 0.787 0.785
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3626 0.3507
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0088 1 1
Trypanosoma cruzi casein kinase, putative 0.0088 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0951 0.0868
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0183 0.0094
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0951 0.0782
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0951 0.0782
Schistosoma mansoni serine/threonine protein kinase 0.0088 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0433 0.0433
Loa Loa (eye worm) hypothetical protein 0.0006 0.0266 0.0084
Echinococcus granulosus casein kinase I delta 0.0088 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0266 0.0084
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0951 0.0782
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0951 0.0782
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0951 0.0868
Echinococcus multilocularis casein kinase I alpha 0.0088 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0951 0.0782
Loa Loa (eye worm) casein kinase 0.0069 0.7701 0.7658
Loa Loa (eye worm) protein kinase domain-containing protein 0.007 0.787 0.783
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0951 0.0782
Schistosoma mansoni nuclear receptor 0.0006 0.0183 0.0094
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0524 0.0347
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0951 0.0782
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0951 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Echinococcus granulosus casein kinase I gamma 0.007 0.787 0.783
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0951 0.0782
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0266 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0951 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Echinococcus multilocularis casein kinase I delta 0.0088 1 1
Echinococcus granulosus casein kinase i 0.0088 1 1
Brugia malayi hypothetical protein 0.0006 0.0266 0.0084
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0951 0.0868
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0951 0.0782
Echinococcus multilocularis casein kinase i 0.0088 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0266 0.0084
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0433 0.0433
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0266 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0951 0.0782
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0951 0.0868
Echinococcus multilocularis cpg binding protein 0.0037 0.3861 0.3747
Brugia malayi CXXC zinc finger family protein 0.0035 0.3626 0.3507
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0951 0.0782
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0088 1 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0266 0.0084
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0951 0.0782
Brugia malayi casein kinase I 0.0088 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0951 0.0782
Trichomonas vaginalis CK1 family protein kinase 0.0088 1 1
Echinococcus multilocularis casein kinase I alpha 0.0088 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.3861 0.3806
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0951 0.0782
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0266 0.0177
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0775 0.0603
Echinococcus granulosus casein kinase I alpha 0.0088 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0951 0.0782
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0951 0.0868
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0951 0.0782
Schistosoma mansoni coup transcription factor 0.0012 0.0951 0.0868
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0951 0.0782
Trichomonas vaginalis CK1 family protein kinase 0.0088 1 1
Schistosoma mansoni nuclear receptor 0.0006 0.0183 0.0094
Loa Loa (eye worm) hypothetical protein 0.0012 0.0951 0.0782
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0951 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0266 0.0084
Schistosoma mansoni nuclear hormone receptor 0.0006 0.0183 0.0094
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0951 0.0868
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0951 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Trypanosoma brucei casein kinase I, isoform 2 0.0088 1 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0433 0.0433
Schistosoma mansoni peptidase 0.0005 0.0096 0.0006
Echinococcus granulosus casein kinase I delta 0.0088 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0433 0.0433
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0951 0.0868
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0951 0.0782
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0951 0.0782
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0951 0.0782
Trichomonas vaginalis CK1 family protein kinase 0.0088 1 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0088 1 1
Leishmania major casein kinase, putative 0.0088 1 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0951 0.0782
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0088 1 1
Brugia malayi Protein kinase domain containing protein 0.007 0.787 0.783
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0433 0.0433
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0951 0.0782
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0266 0.0177
Trichomonas vaginalis helicase, putative 0.0008 0.0433 0.0433
Entamoeba histolytica casein kinase 1, putative 0.0088 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0951 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0951 0.0782
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0524 0.0347
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0951 0.0782
Onchocerca volvulus 0.0012 0.0951 0.0782
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0006 0.0183 0.0094
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0524 0.0347
Toxoplasma gondii casein kinase I 0.0088 1 1
Echinococcus multilocularis casein kinase I delta 0.0088 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.8254 0.8238
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0951 0.0868
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0951 0.0782
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0951 0.0782
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0951 0.0782
Giardia lamblia Kinase, CK1 Casein kinase 0.0088 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0433 0.0433
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0775 0.0603
Brugia malayi nuclear receptor RXR 0.0006 0.0266 0.0084
Onchocerca volvulus 0.0088 1 1
Brugia malayi nuclear hormone receptor 0.0012 0.0951 0.0782
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0951 0.0868

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.