Detailed information for compound 1209610
Basic information
Technical information
- TDR Targets ID: 1209610
- Name: 1,3-dimethyl-8-(2-sulfanylethyl)-7H-purine-2, 6-dione
- MW: 240.282 | Formula: C9H12N4O2S
-
H donors: 1
H acceptors: 3
LogP: 0.2
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: SCCc1nc2c([nH]1)n(C)c(=O)n(c2=O)C
- InChi: 1S/C9H12N4O2S/c1-12-7-6(8(14)13(2)9(12)15)10-5(11-7)3-4-16/h16H,3-4H2,1-2H3,(H,10,11)
- InChiKey: MCOOBAUNPPDZOC-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 8-(2-mercaptoethyl)-1,3-dimethyl-7H-purine-2,6-dione
- 8-(2-mercaptoethyl)-1,3-dimethyl-7H-purine-2,6-quinone
- 6466-42-8
- NSC95865
- 8-(2-mercaptoethyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
- NCGC00013998
- NSC-95865
- NCI95865
- NCI60_042135
- NCIStruc2_000360
- NCIStruc1_000809
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0045 | 0.5454 | 0.2081 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0015 | 0.0681 | 0.0775 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0066 | 0.8783 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Loa Loa (eye worm) | RNA binding protein | 0.0066 | 0.8783 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.426 | 0.5 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0045 | 0.5454 | 0.5892 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0045 | 0.5454 | 0.2081 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8783 | 0.7879 |
| Echinococcus granulosus | tar DNA binding protein | 0.0066 | 0.8783 | 0.7879 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0015 | 0.0681 | 0.0775 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0045 | 0.5454 | 0.2081 |
| Brugia malayi | hypothetical protein | 0.0037 | 0.426 | 0.4417 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8783 | 0.7879 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0015 | 0.0681 | 0.0775 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.5454 | 0.2081 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.5454 | 0.2081 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0045 | 0.5454 | 0.2081 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0066 | 0.8783 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0045 | 0.5454 | 0.2081 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8783 | 0.7879 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Brugia malayi | TAR-binding protein | 0.0066 | 0.8783 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.426 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0045 | 0.5454 | 0.621 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0015 | 0.0681 | 0.5 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0066 | 0.8783 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.426 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0037 | 0.426 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0015 | 0.0681 | 0.5 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0066 | 0.8783 | 0.7879 |
| Brugia malayi | RNA binding protein | 0.0066 | 0.8783 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8783 | 0.7879 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0066 | 0.8783 | 0.7879 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0015 | 0.0681 | 0.5 |
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-cyp2d6 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-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-cyp2c9 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-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 10 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 |
| GI50 (functional) | -4.126 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -4 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) | ChEMBL. | No 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 (ADMET) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (ADMET) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | 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.
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
- ChEMBL: CHEMBL1325119
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.