Detailed information for compound 1369076

Basic information

Technical information
  • TDR Targets ID: 1369076
  • Name: N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-y lethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4- yl]sulfanyl]acetamide
  • MW: 456.601 | Formula: C24H32N4O3S
  • H donors: 1 H acceptors: 2 LogP: 2.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(C)cc(c1)C)CSc1nc(=O)n(c2c1CCCC2)CCN1CCOCC1
  • InChi: 1S/C24H32N4O3S/c1-17-13-18(2)15-19(14-17)25-22(29)16-32-23-20-5-3-4-6-21(20)28(24(30)26-23)8-7-27-9-11-31-12-10-27/h13-15H,3-12,16H2,1-2H3,(H,25,29)
  • InChiKey: KBEDOFZNIQBZHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3,5-dimethylphenyl)-2-[[1-(2-morpholinoethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
  • N-(3,5-dimethylphenyl)-2-[[1-(2-morpholinoethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]thio]acetamide
  • N-(3,5-dimethylphenyl)-2-[[2-keto-1-(2-morpholinoethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]thio]acetamide
  • N-(3,5-dimethylphenyl)-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]ethanamide

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
Plasmodium vivax SET domain protein, putative 0.0025 0.0628 0.6806
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0099 0.4487 0.4458
Entamoeba histolytica hypothetical protein 0.003 0.0892 1
Mycobacterium leprae conserved hypothetical protein 0.003 0.0893 1
Mycobacterium tuberculosis Probable hydrolase 0.003 0.0893 0.0913
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0014 0.0062 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0014 0.0062 0.001
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.2092 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.019 0.9262 1
Trypanosoma brucei hypothetical protein, conserved 0.003 0.0893 0.427
Mycobacterium tuberculosis Probable esterase LipL 0.003 0.0893 0.0913
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Schistosoma mansoni ferritin light chain 0.0014 0.0052 0.0052
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0019 0.0312 0.0261
Echinococcus multilocularis cysteine protease 0.0014 0.0062 0.001
Leishmania major cathepsin L-like protease 0.0053 0.2092 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0048 0.1853 0.8859
Schistosoma mansoni cathepsin F (C01 family) 0.0014 0.0062 0.0062
Schistosoma mansoni ferritin 0.0014 0.0052 0.0052
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Mycobacterium tuberculosis Conserved protein 0.003 0.0893 0.0913
Echinococcus multilocularis cathepsin L cysteine protease 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Loa Loa (eye worm) hypothetical protein 0.003 0.0893 0.1006
Loa Loa (eye worm) hypothetical protein 0.003 0.0893 0.1006
Trypanosoma cruzi cruzipain precursor, putative 0.0053 0.2092 1
Brugia malayi beta-lactamase family protein 0.003 0.0893 0.1006
Leishmania major cathepsin L-like protease 0.0014 0.0062 0.0298
Echinococcus granulosus methyl CpG binding domain protein 2 0.0014 0.0076 0.0023
Brugia malayi beta-lactamase 0.003 0.0893 0.1006
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Mycobacterium ulcerans hypothetical protein 0.003 0.0893 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0893 0.1006
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0025 0.0628 0.0628
Mycobacterium ulcerans beta-lactamase 0.003 0.0893 1
Mycobacterium ulcerans lipase LipD 0.003 0.0893 1
Brugia malayi Pre-SET motif family protein 0.0172 0.8317 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0014 0.0076 0.0076
Brugia malayi Bromodomain containing protein 0.0062 0.2575 0.3044
Echinococcus granulosus cathepsin l1 0.0014 0.0062 0.001
Schistosoma mansoni ferritin 0.0014 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0017 0.023 0.023
Leishmania major cathepsin L-like protease 0.0053 0.2092 1
Schistosoma mansoni thyroid hormone receptor 0.0107 0.49 0.49
Echinococcus granulosus cathepsin l cysteine peptidase 0.0014 0.0062 0.001
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) bromodomain containing protein 0.0015 0.0102 0.0048
Trichomonas vaginalis D-aminoacylase, putative 0.003 0.0893 0.0884
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis penicillin-binding protein, putative 0.003 0.0893 0.0884
Trypanosoma cruzi hypothetical protein, conserved 0.003 0.0893 0.427
Echinococcus granulosus histone lysine methyltransferase setb 0.0039 0.1363 0.1318
Entamoeba histolytica hypothetical protein 0.003 0.0892 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.2391 0.282
Brugia malayi Bromodomain containing protein 0.0032 0.0992 0.1126
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0019 0.0312 0.0312
Brugia malayi PHD-finger family protein 0.0021 0.0415 0.0427
Mycobacterium tuberculosis Conserved protein 0.003 0.0893 0.0913
Onchocerca volvulus 0.003 0.0893 0.0875
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0039 0.1363 0.1363
Schistosoma mansoni methyl-cpg binding protein mbd 0.0014 0.0076 0.0076
Leishmania major cathepsin L-like protease 0.0014 0.0062 0.0298
Mycobacterium tuberculosis Probable lipase LipD 0.003 0.0893 0.0913
Toxoplasma gondii ABC1 family protein 0.003 0.0893 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0893 0.1006
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.003 0.0893 0.0913
Loa Loa (eye worm) hypothetical protein 0.003 0.0893 0.1006
Schistosoma mansoni cathepsin F (C01 family) 0.0014 0.0062 0.0062
Schistosoma mansoni zinc finger protein 0.0016 0.0185 0.0185
Treponema pallidum bacterioferrin (TpF1) 0.0014 0.0052 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.2092 1
Schistosoma mansoni ferritin 0.0014 0.0052 0.0052
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Echinococcus multilocularis thyroid hormone receptor alpha 0.0107 0.49 0.4873
Schistosoma mansoni apoferritin-2 0.0014 0.0052 0.0052
Entamoeba histolytica hypothetical protein 0.003 0.0892 1
Mycobacterium tuberculosis Conserved protein 0.003 0.0893 0.0913
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0039 0.1363 0.1318
Leishmania major cathepsin L-like protease 0.0053 0.2092 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.003 0.0893 0.0893
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Entamoeba histolytica hypothetical protein 0.003 0.0892 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.003 0.0893 0.0845
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0049 0.1915 0.1873
Onchocerca volvulus 0.0196 0.9558 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Onchocerca volvulus 0.003 0.0893 0.0875
Trichomonas vaginalis set domain proteins, putative 0.0196 0.9558 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0024 0.058 0.0531
Plasmodium vivax hypothetical protein, conserved 0.003 0.0893 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1097 0.1254
Leishmania major cathepsin L-like protease 0.0014 0.0062 0.0298
Schistosoma mansoni ferritin light chain 0.0014 0.0052 0.0052
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0014 0.0062 0.001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0039 0.1363 0.1363
Echinococcus granulosus cathepsin L cysteine proteinase 0.0014 0.0062 0.001
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.003 0.089 0.0842
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0014 0.0062 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0049 0.1915 0.1873
Onchocerca volvulus 0.0025 0.0628 0.0595
Loa Loa (eye worm) PHD-finger family protein 0.0017 0.023 0.0203
Trichomonas vaginalis D-aminoacylase, putative 0.003 0.0893 0.0884
Plasmodium falciparum cysteine proteinase falcipain 3 0.0014 0.0062 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.003 0.0893 0.0884
Loa Loa (eye worm) hypothetical protein 0.003 0.0893 0.1006
Mycobacterium leprae Probable lipase LipE 0.003 0.0893 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.003 0.089 0.0842
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0099 0.4487 0.4458
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.003 0.0893 0.1006
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.0892 0.0844
Onchocerca volvulus 0.003 0.0893 0.0875
Brugia malayi Pre-SET motif family protein 0.0025 0.0628 0.0685
Schistosoma mansoni hypothetical protein 0.003 0.0892 0.0892
Trichomonas vaginalis esterase, putative 0.003 0.0893 0.0884
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.0892 0.0844
Leishmania major cysteine peptidase A (CPA) 0.0014 0.0062 0.0298
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0014 0.0076 0.0023
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.003 0.0893 0.0913
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.2092 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.003 0.0893 0.0913
Trypanosoma cruzi cysteine peptidase, putative 0.0014 0.0062 0.0298
Brugia malayi hypothetical protein 0.003 0.0892 0.1005
Loa Loa (eye worm) hypothetical protein 0.0039 0.1363 0.1576
Echinococcus granulosus beta LACTamase domain containing family member 0.003 0.0893 0.0845
Echinococcus granulosus zinc finger protein 0.0016 0.0185 0.0133
Brugia malayi beta-lactamase family protein 0.003 0.0893 0.1006
Schistosoma mansoni thyroid hormone receptor 0.0107 0.49 0.49
Schistosoma mansoni ferritin 0.0014 0.0052 0.0052
Echinococcus multilocularis cathepsin L cysteine protease 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Loa Loa (eye worm) hypothetical protein 0.0035 0.118 0.1354
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.003 0.0893 1
Trichomonas vaginalis D-aminoacylase, putative 0.003 0.0893 0.0884
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0172 0.8317 1
Trypanosoma cruzi hypothetical protein, conserved 0.003 0.0893 0.427
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0014 0.0052 0.5
Loa Loa (eye worm) beta-lactamase 0.003 0.0893 0.1006
Echinococcus multilocularis zinc finger protein 0.0016 0.0185 0.0133
Echinococcus multilocularis cysteine protease 0.0014 0.0062 0.001
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Schistosoma mansoni transcription factor LCR-F1 0.003 0.0892 0.0892
Leishmania major cathepsin L-like protease 0.0014 0.0062 0.0298
Loa Loa (eye worm) hypothetical protein 0.0032 0.0995 0.113
Schistosoma mansoni apoferritin-2 0.0014 0.0052 0.0052
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0628 0.0628
Mycobacterium tuberculosis Probable lipase LipE 0.003 0.0893 0.0913
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0099 0.4487 0.4487
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.2092 1
Mycobacterium ulcerans esterase/lipase LipP 0.003 0.0893 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0042 0.1503 0.7185
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.003 0.0893 0.0893
Schistosoma mansoni bromodomain containing protein 0.0052 0.207 0.207
Leishmania major cathepsin L-like protease 0.0014 0.0062 0.0298
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0014 0.0062 0.001
Echinococcus granulosus fetal alzheimer antigen falz 0.0019 0.0312 0.0261
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0025 0.0628 0.0578
Leishmania major hypothetical protein, conserved 0.003 0.0893 0.427
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.003 0.0893 0.1006
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0025 0.0628 0.6806

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3078 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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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.

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