Detailed information for compound 1189191

Basic information

Technical information
  • TDR Targets ID: 1189191
  • Name: 2-(5,6-dimethyl-2-propylthieno[3,2-e]pyrimidi n-4-yl)sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2 -yl)acetamide
  • MW: 407.577 | Formula: C17H21N5OS3
  • H donors: 1 H acceptors: 5 LogP: 4.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nc(SCC(=O)Nc2nnc(s2)CC)c2c(n1)sc(c2C)C
  • InChi: 1S/C17H21N5OS3/c1-5-7-11-18-15(14-9(3)10(4)25-16(14)19-11)24-8-12(23)20-17-22-21-13(6-2)26-17/h5-8H2,1-4H3,(H,20,22,23)
  • InChiKey: UVWDJWHHYXEIOQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(5,6-dimethyl-2-propyl-thieno[3,2-e]pyrimidin-4-yl)sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
  • 2-[(5,6-dimethyl-2-propyl-4-thieno[3,2-e]pyrimidinyl)thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
  • 2-[(5,6-dimethyl-2-propyl-thieno[3,2-e]pyrimidin-4-yl)thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
  • 2-(5,6-dimethyl-2-propyl-thieno[3,2-e]pyrimidin-4-yl)sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)ethanamide
  • SMR000173037
  • ASN 05260306
  • ZINC04241112
  • 2-(5,6-Dimethyl-2-propyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
  • MLS000552930

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1) Envelope polyprotein GP160 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0037 0.111 1
Echinococcus multilocularis musashi 0.0026 0.0576 0.1906
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0201 0.5
Brugia malayi RNA recognition motif domain containing protein 0.006 0.217 0.217
Leishmania major cytochrome p450-like protein 0.0073 0.2818 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0576 0.0576
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0201 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0037 0.111 0.3473
Onchocerca volvulus 0.0026 0.0576 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0037 0.111 0.3473
Schistosoma mansoni intermediate filament proteins 0.0026 0.0576 0.1906
Echinococcus multilocularis tar DNA binding protein 0.006 0.217 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0201 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0037 0.111 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0037 0.111 0.3473
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0037 0.111 0.3473
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 1 1
Brugia malayi Cytochrome P450 family protein 0.0073 0.2818 0.2818
Echinococcus granulosus lamin dm0 0.0026 0.0576 0.1906
Schistosoma mansoni lamin 0.0026 0.0576 0.1906
Brugia malayi Cytochrome P450 family protein 0.0084 0.3296 0.3296
Echinococcus multilocularis lamin dm0 0.0026 0.0576 0.1906
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0037 0.111 0.3473
Brugia malayi TAR-binding protein 0.006 0.217 0.217
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0037 0.111 1
Trypanosoma brucei cytochrome P450, putative 0.0073 0.2818 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0037 0.111 0.3473
Echinococcus multilocularis lamin 0.0026 0.0576 0.1906
Onchocerca volvulus 0.0026 0.0576 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0037 0.111 0.4616
Loa Loa (eye worm) cytochrome P450 family protein 0.0084 0.3296 0.3296
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0037 0.111 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0037 0.111 1
Brugia malayi intermediate filament protein 0.0026 0.0576 0.0576
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0037 0.111 0.3473
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0201 0.5
Echinococcus granulosus intermediate filament protein 0.0026 0.0576 0.1906
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0037 0.111 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0201 0.0201
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0201 0.0201
Loa Loa (eye worm) RNA binding protein 0.006 0.217 0.217
Schistosoma mansoni tar DNA-binding protein 0.006 0.217 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0037 0.111 0.3473
Leishmania major cytochrome p450-like protein 0.0037 0.111 0.3473
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0037 0.111 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0037 0.111 1
Schistosoma mansoni tar DNA-binding protein 0.006 0.217 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0201 0.5
Schistosoma mansoni tar DNA-binding protein 0.006 0.217 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0037 0.111 0.3473
Echinococcus granulosus tar DNA binding protein 0.006 0.217 1
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0037 0.111 0.3473
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0201 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.2818 0.2818
Loa Loa (eye worm) cytochrome P450 0.0037 0.111 0.111
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0037 0.111 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0037 0.111 0.3473
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0037 0.111 0.3473
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0037 0.111 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0037 0.111 0.3473
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0576 0.0576
Schistosoma mansoni cytochrome P450 0.0037 0.111 0.4616
Schistosoma mansoni lamin 0.0026 0.0576 0.1906
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0037 0.111 0.3473
Loa Loa (eye worm) cytochrome P450 family protein 0.0073 0.2818 0.2818
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0037 0.111 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0037 0.111 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0037 0.111 0.3473
Schistosoma mansoni tar DNA-binding protein 0.006 0.217 1
Trypanosoma cruzi cytochrome P450, putative 0.0073 0.2818 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0037 0.111 0.3473
Brugia malayi Cytochrome P450 family protein 0.0073 0.2818 0.2818
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0037 0.111 1
Mycobacterium leprae Conserved hypothetical protein 0.0037 0.111 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0073 0.2818 1
Schistosoma mansoni tar DNA-binding protein 0.006 0.217 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0037 0.111 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0037 0.111 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0037 0.111 1
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0037 0.111 0.3473
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0037 0.111 0.3473
Loa Loa (eye worm) TAR-binding protein 0.006 0.217 0.217
Mycobacterium leprae putative cytochrome p450 0.0037 0.111 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0037 0.111 0.3473
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0037 0.111 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0201 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0037 0.111 0.3473
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0037 0.111 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0037 0.111 1
Schistosoma mansoni hypothetical protein 0.0037 0.111 0.4616
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0037 0.111 0.3473
Echinococcus granulosus lamin 0.0026 0.0576 0.1906
Brugia malayi RNA binding protein 0.006 0.217 0.217
Loa Loa (eye worm) hypothetical protein 0.0026 0.0576 0.0576
Echinococcus multilocularis 0.0037 0.111 0.4616
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0201 0.5
Brugia malayi cytochrome P450 0.0037 0.111 0.111
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0037 0.111 1
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0037 0.111 0.3473
Brugia malayi Cytochrome P450 family protein 0.0037 0.111 0.111
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0037 0.111 0.3473
Loa Loa (eye worm) CYP4Cod1 0.0073 0.2818 0.2818
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0037 0.111 0.3473
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0037 0.111 0.3473
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0576 0.0576
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0037 0.111 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0554 0.0554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0073 0.2818 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.006 0.217 0.217
Loa Loa (eye worm) hypothetical protein 0.0036 0.1043 0.1043
Leishmania major cytochrome p450-like protein 0.0037 0.111 0.3473

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.548133892 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 4.466835922 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
IC50 (functional) 16.546 uM PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 17.225 uM PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 67.061 uM PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 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
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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