Detailed information for compound 1238037

Basic information

Technical information
  • TDR Targets ID: 1238037
  • Name: 1-[2-[(5-chloro-2-methylphenyl)amino]-2-oxoet hyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-di oxothieno[4,5-e]pyrimidine-6-carboxamide
  • MW: 539.046 | Formula: C27H27ClN4O4S
  • H donors: 1 H acceptors: 4 LogP: 5.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccc(cc1)n1c(=O)n(CC(=O)Nc2cc(Cl)ccc2C)c2c(c1=O)c(C)c(s2)C(=O)N(C)C
  • InChi: 1S/C27H27ClN4O4S/c1-6-17-8-11-19(12-9-17)32-24(34)22-16(3)23(25(35)30(4)5)37-26(22)31(27(32)36)14-21(33)29-20-13-18(28)10-7-15(20)2/h7-13H,6,14H2,1-5H3,(H,29,33)
  • InChiKey: NWBBMQUSKPRYRX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[(5-chloro-2-methyl-phenyl)amino]-2-oxo-ethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxo-thieno[4,5-e]pyrimidine-6-carboxamide
  • 1-[2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxo-6-thieno[4,5-e]pyrimidinecarboxamide
  • 1-[2-[(5-chloro-2-methyl-phenyl)amino]-2-keto-ethyl]-3-(4-ethylphenyl)-2,4-diketo-N,N,5-trimethyl-thieno[4,5-e]pyrimidine-6-carboxamide
  • K305-0179
  • NCGC00138902-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0669 0.0975
Plasmodium vivax SET domain protein, putative 0.0036 0.0638 0.8806
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0907 0.1497
Mycobacterium ulcerans beta-lactamase 0.0037 0.0669 0.9218
Echinococcus multilocularis caspase 2 0.0037 0.0672 0.0672
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0638 0.1439
Leishmania major hypothetical protein, conserved 0.0027 0.0403 0.4721
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0716 0.0716
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0669 0.9218
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0669 0.9218
Brugia malayi Pre-SET motif family protein 0.0036 0.0638 0.1053
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.1182 0.1951
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0638 0.0638
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0669 0.0975
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0669 0.1105
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0032 0.0032
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0907 0.0907
Echinococcus multilocularis apoptotic protease activating factor 1 0.0037 0.0672 0.0672
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0716 0.5
Schistosoma mansoni hypothetical protein 0.0115 0.2618 0.5909
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0025 0.0366 0.41
Schistosoma mansoni inhibitor of apoptosis protein 0.0115 0.2618 0.5909
Loa Loa (eye worm) hypothetical protein 0.0037 0.0672 0.111
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0669 0.9218
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0716 0.0074
Echinococcus granulosus inhibitor of apoptosis protein 0.0115 0.2618 0.2618
Loa Loa (eye worm) inositol-1 0.0039 0.0716 0.1182
Loa Loa (eye worm) cytochrome P450 0.0016 0.0123 0.0203
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0115 0.2618 0.2618
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0638 0.0638
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0037 0.0669 0.1105
Loa Loa (eye worm) hypothetical protein 0.0037 0.0669 0.1105
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0716 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0403 0.4721
Brugia malayi hypothetical protein 0.0027 0.0403 0.0665
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.573 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0032 0.0032
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0366 0.0604
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0638 0.1439
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0613 0.0873
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0716 1
Onchocerca volvulus Deterin homolog 0.0115 0.2618 0.3778
Brugia malayi beta-lactamase family protein 0.0037 0.0669 0.1105
Trypanosoma brucei cytochrome P450, putative 0.0025 0.0366 0.41
Loa Loa (eye worm) hypothetical protein 0.0187 0.4439 0.733
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1233 0.2784
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0115 0.2618 0.4323
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0669 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.2618 0.4323
Schistosoma mansoni inositol monophosphatase 0.0039 0.0716 0.1616
Onchocerca volvulus Cell death protein 3 homolog 0.0037 0.0672 0.097
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0403 0.5
Loa Loa (eye worm) beta-lactamase 0.0037 0.0669 0.1105
Brugia malayi Cytochrome P450 family protein 0.0058 0.1182 0.1951
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0669 0.0975
Trichomonas vaginalis set domain proteins, putative 0.0286 0.693 1
Onchocerca volvulus 0.0115 0.2618 0.3778
Brugia malayi hypothetical protein 0.0037 0.0672 0.111
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0907 0.1497
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0716 0.0074
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0716 0.0074
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6056 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0907 0.2046
Schistosoma mansoni caspase-7 (C14 family) 0.0037 0.0672 0.1518
Brugia malayi beta-lactamase 0.0037 0.0669 0.1105
Onchocerca volvulus 0.0037 0.0669 0.0966
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0403 0.4721
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0638 0.8681
Mycobacterium tuberculosis Conserved protein 0.0037 0.0669 0.0975
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0187 0.4439 0.6406
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0115 0.2618 0.2618
Brugia malayi N-terminal motif family protein 0.0187 0.4439 0.733
Onchocerca volvulus 0.0286 0.693 1
Brugia malayi Pre-SET motif family protein 0.0251 0.6056 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0669 0.0975
Loa Loa (eye worm) hypothetical protein 0.0036 0.0638 0.1053
Echinococcus granulosus cytochrome P450 2K1 0.0016 0.0123 0.0123
Mycobacterium ulcerans hypothetical protein 0.0037 0.0669 0.9218
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0669 0.9218
Schistosoma mansoni hypothetical protein 0.0187 0.4431 1
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0669 1
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0669 0.0975
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0907 0.0907
Mycobacterium tuberculosis Conserved protein 0.0037 0.0669 0.0975
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0115 0.2618 0.5909
Leishmania major hypothetical protein, conserved 0.0037 0.0669 0.9218
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0115 0.2618 0.4323
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0613 0.8958
Brugia malayi Cell death protein 3 precursor 0.0037 0.0672 0.111
Mycobacterium ulcerans lipase LipD 0.0037 0.0669 0.9218
Schistosoma mansoni hypothetical protein 0.0016 0.0123 0.0278
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0716 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0669 0.1511
Brugia malayi Cytochrome P450 family protein 0.0025 0.0366 0.0604
Brugia malayi Cytochrome P450 family protein 0.0016 0.0123 0.0203
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0604 0.0604
Brugia malayi Cytochrome P450 family protein 0.0025 0.0366 0.0604
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0907 0.2046
Echinococcus granulosus apoptotic protease activating factor 1 0.0037 0.0672 0.0672
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0669 0.1105
Echinococcus multilocularis 0.0016 0.0123 0.0123
Onchocerca volvulus 0.006 0.1233 0.178
Loa Loa (eye worm) hypothetical protein 0.0037 0.0669 0.1105
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0638 0.1439
Loa Loa (eye worm) hypothetical protein 0.0027 0.0403 0.0665
Echinococcus granulosus geminin 0.0187 0.4431 0.4431
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0669 0.0669
Schistosoma mansoni hypothetical protein 0.0012 0.0032 0.0072
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0638 0.1439
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0403 0.4721
Schistosoma mansoni hypothetical protein 0.0187 0.4431 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0716 0.1616
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0669 0.1105
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0638 0.0638
Onchocerca volvulus 0.0037 0.0669 0.0966
Brugia malayi cytochrome P450 0.0016 0.0123 0.0203
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0907 0.2046
Loa Loa (eye worm) hypothetical protein 0.0037 0.0672 0.111
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0366 0.41
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0669 0.0975
Brugia malayi Inositol-1 0.0039 0.0716 0.1182
Onchocerca volvulus 0.0037 0.0669 0.0966
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0716 1
Loa Loa (eye worm) hypothetical protein 0.0115 0.2618 0.4323
Brugia malayi beta-lactamase family protein 0.0037 0.0669 0.1105
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0669 0.9218
Echinococcus multilocularis geminin 0.0187 0.4431 0.4431
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0716 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0025 0.0366 0.41
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0669 0.0975
Onchocerca volvulus 0.0037 0.0672 0.097
Mycobacterium leprae Probable lipase LipE 0.0037 0.0669 1
Schistosoma mansoni cytochrome P450 0.0016 0.0123 0.0278
Mycobacterium tuberculosis Conserved protein 0.0037 0.0669 0.0975
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0907 0.0907
Loa Loa (eye worm) CYP4Cod1 0.0025 0.0366 0.0604
Echinococcus granulosus caspase 2 0.0037 0.0672 0.0672
Leishmania major cytochrome p450-like protein 0.0025 0.0366 0.41
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0403 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0669 0.1105
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0366 0.0604
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0669 0.1511
Toxoplasma gondii ABC1 family protein 0.0037 0.0669 0.9218
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0907 0.0907
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0716 1
Onchocerca volvulus 0.0036 0.0638 0.092
Echinococcus multilocularis inhibitor of apoptosis protein 0.0115 0.2618 0.2618
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0403 0.4721
Schistosoma mansoni hypothetical protein 0.0037 0.0672 0.1518
Loa Loa (eye worm) hypothetical protein 0.006 0.1233 0.2037
Brugia malayi hypothetical protein 0.0017 0.0165 0.0272
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0716 0.0716
Loa Loa (eye worm) hypothetical protein 0.0037 0.0669 0.1105

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0355 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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.

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