Detailed information for compound 541540
Basic information
Technical information
- TDR Targets ID: 541540
- Name: 4-acetylpiperazine-1-carbothialdehyde
- MW: 172.248 | Formula: C7H12N2OS
-
H donors: 0
H acceptors: 1
LogP: 0.15
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: S=CN1CCN(CC1)C(=O)C
- InChi: 1S/C7H12N2OS/c1-7(10)9-4-2-8(6-11)3-5-9/h6H,2-5H2,1H3
- InChiKey: IYBAADNGQMARBG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-acetyl-1-piperazinecarbothioaldehyde
- 4-ethanoylpiperazine-1-carbothialdehyde
- NCI60_010858
- 1-Acetyl-4-thioformylpiperazine
- 4-Acetyl-1-piperazinecarbothialdehyde
- AIDS-134496
- AIDS134496
- NSC632918
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | sulfite reductase, putative | 0.0626 | 0.7406 | 1 |
| Mycobacterium tuberculosis | Hypothetical oxidoreductase | 0.0071 | 0 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0626 | 0.7406 | 1 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Brugia malayi | flavodoxin family protein | 0.0626 | 0.7406 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.031 | 0.3196 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0626 | 0.7406 | 0.7406 |
| Mycobacterium tuberculosis | Probable monooxygenase | 0.0071 | 0 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0386 | 0.421 | 0.5684 |
| Schistosoma mansoni | diflavin oxidoreductase | 0.031 | 0.3196 | 0.4316 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.031 | 0.3196 | 1 |
| Trypanosoma brucei | S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative | 0.0239 | 0.2246 | 0.3033 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0626 | 0.7406 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0386 | 0.421 | 0.5684 |
| Brugia malayi | FAD binding domain containing protein | 0.0626 | 0.7406 | 1 |
| Mycobacterium tuberculosis | Possible electron transfer protein FdxB | 0.0071 | 0 | 0.5 |
| Brugia malayi | flavodoxin family protein | 0.0239 | 0.2246 | 0.3033 |
| Trypanosoma cruzi | Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative | 0.0239 | 0.2246 | 0.3033 |
| Plasmodium falciparum | NADPH--cytochrome P450 reductase, putative | 0.0239 | 0.2246 | 0.3033 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0239 | 0.2246 | 0.5 |
| Mycobacterium tuberculosis | Possible oxygenase | 0.0071 | 0 | 0.5 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0626 | 0.7406 | 1 |
| Plasmodium falciparum | S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative | 0.0239 | 0.2246 | 0.3033 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0626 | 0.7406 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0626 | 0.7406 | 1 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Trypanosoma cruzi | NADPH--cytochrome P450 reductase, putative | 0.0239 | 0.2246 | 0.3033 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0071 | 0 | 0.5 |
| Treponema pallidum | flavodoxin | 0.0239 | 0.2246 | 1 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0555 | 0.6456 | 0.8159 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0239 | 0.2246 | 0.3033 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0555 | 0.6456 | 0.8717 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0626 | 0.7406 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0239 | 0.2246 | 0.3033 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0239 | 0.2246 | 0.5 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0626 | 0.7406 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0386 | 0.421 | 0.5684 |
| Echinococcus multilocularis | methionine synthase reductase | 0.0386 | 0.421 | 0.421 |
| Giardia lamblia | Hypothetical protein | 0.0555 | 0.6456 | 1 |
| Trypanosoma cruzi | Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative | 0.0239 | 0.2246 | 0.3033 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0626 | 0.7406 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0239 | 0.2246 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0626 | 0.7406 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0555 | 0.6456 | 1 |
| Echinococcus granulosus | methionine synthase reductase | 0.0386 | 0.421 | 0.5684 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0239 | 0.2246 | 0.5 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0239 | 0.2246 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0626 | 0.7406 | 0.7406 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0315 | 0.326 | 0.4402 |
| Loa Loa (eye worm) | flavodoxin family protein | 0.0239 | 0.2246 | 0.3033 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0626 | 0.7406 | 1 |
| Onchocerca volvulus | 0.0071 | 0 | 0.5 | |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0626 | 0.7406 | 1 |
| Chlamydia trachomatis | sulfite reductase | 0.0386 | 0.421 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0555 | 0.6456 | 0.8717 |
| Leishmania major | p450 reductase, putative | 0.0626 | 0.7406 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | 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 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 SK-MEL-5 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 MALME-3M Melanoma cell line. (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.
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.
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.