Detailed information for compound 101640

Basic information

Technical information
  • TDR Targets ID: 101640
  • Name: dithiolo[3,4-b]pyridin-3-one
  • MW: 169.224 | Formula: C6H3NOS2
  • H donors: 0 H acceptors: 2 LogP: 1.25 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1ssc2c1cccn2
  • InChi: 1S/C6H3NOS2/c8-6-4-2-1-3-7-5(4)9-10-6/h1-3H
  • InChiKey: ZFEQZSUEICITLV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-dithiolo[3,4-b]pyridinone
  • [1,2]dithiolo[3,4-b]pyridin-3-one
  • dithiolo[5,4-b]pyridin-3-one
  • 3-dithiolo[5,4-b]pyridinone
  • [1,2]dithiolo[5,4-b]pyridin-3-one
  • 65282-42-0
  • AIDS011205
  • NSC380271
  • 3H-1,2-Dithiolo[3,4-b]pyridin-3-one
  • NCI60_003593
  • 1,2-Dithiolo(3,4-b)pyridin-3-one
  • NSC 380271
  • 1,2-Dithiolo[3,4-b]pyridin-3-one
  • AIDS-011205

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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.5205 0.4453
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.736 0.9766
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.7536 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.3258 0.4323
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.7536 0.9446
Loa Loa (eye worm) hypothetical protein 0.0075 0.9262 1
Brugia malayi Bromodomain containing protein 0.0041 0.3667 0.2673
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0947 0.1257
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.3266 0.4094
Schistosoma mansoni hypothetical protein 0.0034 0.2627 0.3293
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.2627 0.147
Echinococcus granulosus zinc finger protein 0.0021 0.0435 0.0578
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.736 0.9766
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.3258 0.4323
Schistosoma mansoni zinc finger protein 0.0021 0.0435 0.0546
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.7536 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.3266 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.7536 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0618 0.0667
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.5205 0.562
Loa Loa (eye worm) hypothetical protein 0.0034 0.2627 0.2836
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0106 0.0114
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.7536 0.5
Schistosoma mansoni bromodomain containing protein 0.0067 0.7978 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.4417 0.4769
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.7536 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.3266 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.3266 0.5
Brugia malayi hypothetical protein 0.0038 0.3266 0.2209
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.7536 1
Schistosoma mansoni hypothetical protein 0.0038 0.3266 0.4094
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0947 0.1188
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.7536 0.9446
Entamoeba histolytica hypothetical protein 0.0038 0.3266 0.5
Schistosoma mansoni hypothetical protein 0.0022 0.0618 0.0774
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.7536 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.7536 1
Loa Loa (eye worm) hypothetical protein 0.005 0.5205 0.562
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0947 0.1257
Loa Loa (eye worm) hypothetical protein 0.0043 0.4087 0.4413
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.3266 0.4334
Echinococcus multilocularis zinc finger protein 0.0021 0.0435 0.0578
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.5205 0.4453
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.3266 0.4334
Loa Loa (eye worm) hypothetical protein 0.0041 0.3679 0.3972

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.88 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) -4.822 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) -4.786 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) -4.76 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) -4.721 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) -4.703 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) -4.54 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) -4.518 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) -4.473 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) -4.373 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
MIC (functional) = 2 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium avium complex (MAC) strain ATCC 15769 ChEMBL. 10649975
MIC (functional) = 4 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium tuberculosis (MT) strain H-37-Rv ATCC ChEMBL. 10649975
MIC (functional) = 4 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium tuberculosis (MT) strain H-37-Rv ATCC ChEMBL. 10649975
MIC (functional) = 8 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium tuberculosis (MT) Wild type strain MT-1 ChEMBL. 10649975
MIC (functional) = 8 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium tuberculosis (MT) Wild type strain MT-2 ChEMBL. 10649975
MIC (functional) = 8 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium tuberculosis (MT) Wild type strain MT-1 ChEMBL. 10649975
MIC (functional) = 8 ug ml-1 In Vitro antimicrobial activity against the Mycobacterium tuberculosis (MT) Wild type strain MT-2 ChEMBL. 10649975

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.