Detailed information for compound 1282386

Basic information

Technical information
  • TDR Targets ID: 1282386
  • Name: 2-(4,7-dimethylquinazolin-2-yl)sulfanyl-1,2-d i(phenyl)ethanone
  • MW: 384.493 | Formula: C24H20N2OS
  • H donors: 0 H acceptors: 3 LogP: 6.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)nc(nc2C)SC(C(=O)c1ccccc1)c1ccccc1
  • InChi: 1S/C24H20N2OS/c1-16-13-14-20-17(2)25-24(26-21(20)15-16)28-23(19-11-7-4-8-12-19)22(27)18-9-5-3-6-10-18/h3-15,23H,1-2H3
  • InChiKey: WQPKOZUXNMBWLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4,7-dimethyl-2-quinazolinyl)thio]-1,2-di(phenyl)ethanone
  • 2-[(4,7-dimethylquinazolin-2-yl)thio]-1,2-di(phenyl)ethanone
  • AJ-292/41839172
  • STOCK3S-55734
  • 2-[(4,7-dimethyl-2-quinazolinyl)thio]-1,2-diphenylethanone
  • MLS000578924
  • SMR000198745

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0012 0.0012
Brugia malayi TAR-binding protein 0.0064 0.0157 0.0157
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0329 0.0329
Echinococcus granulosus Niemann Pick C1 protein 0.1371 0.4095 0.4095
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.333 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0035 0.0068 0.0068
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0116 0.0116
Echinococcus multilocularis protein patched 0.1371 0.4095 0.4095
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0157 0.0157
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0157 0.0157
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0184 0.0184
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0184 0.0184
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0157 0.0157
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.333 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1562 0.4672 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Brugia malayi RNA binding protein 0.0064 0.0157 0.0157
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0205 0.058 0.058
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0012
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0012 0.0012
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0012 0.0012
Brugia malayi MH2 domain containing protein 0.0121 0.0329 0.0329
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.333 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0157 0.0157
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0012 0.0012
Echinococcus multilocularis GPCR, family 2 0.0016 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0051 0.0116 0.0116
Schistosoma mansoni hypothetical protein 0.0205 0.058 0.058
Echinococcus granulosus tar DNA binding protein 0.0064 0.0157 0.0157
Loa Loa (eye worm) RNA binding protein 0.0064 0.0157 0.0157
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0184 0.0184
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1562 0.4672 1
Loa Loa (eye worm) hypothetical protein 0.333 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0184 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1371 0.4095 0.4095
Brugia malayi CHE-14 protein 0.1371 0.4095 0.4095
Echinococcus multilocularis geminin 0.0205 0.058 0.058
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0068 0.0068
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0012 0.0012
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0012 0.0012
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0184 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.333 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.333 1 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0157 0.0157
Echinococcus multilocularis Niemann Pick C1 protein 0.1371 0.4095 0.4095
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1371 0.4095 0.4095
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1562 0.4672 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0068 0.0068
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.333 1 1
Echinococcus granulosus Protein patched homolog 1 0.1371 0.4095 0.4095
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0116 0.0116
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0157 0.0157
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0157 0.0157
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.333 1 0.5
Onchocerca volvulus 0.0012 0 0.5
Echinococcus multilocularis protein dispatched 1 0.1371 0.4095 0.4095
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.1371 0.4095 0.4095
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1562 0.4672 1
Echinococcus granulosus geminin 0.0205 0.058 0.058
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.333 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.1371 0.4095 0.4095
Schistosoma mansoni patched 1 0.1371 0.4095 0.4095
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0329 0.0329
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0157 0.0157
Echinococcus granulosus sterol regulatory element binding protein 0.1371 0.4095 0.4095

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 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) 5.1735 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) 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) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (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 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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.