Detailed information for compound 1647004

Basic information

Technical information
  • TDR Targets ID: 1647004
  • Name: AIDS145804
  • MW: 300.766 | Formula: C14H9ClN4S
  • H donors: 1 H acceptors: 2 LogP: 4.99 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)N=C(N)n1c(S2)nc2c1cccc2
  • InChi: 1S/C14H9ClN4S/c15-8-5-6-12-10(7-8)17-13(16)19-11-4-2-1-3-9(11)18-14(19)20-12/h1-7H,(H2,16,17)
  • InChiKey: IXOLATYNIPAZRO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • NSC671314
  • NCI60_025172
  • 2-Chlorobenzimidazo[2,1-b][1,3,5]benzothiadiazepin-12(13H)-imine
  • AIDS-145804

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
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.1133 0.2481 0.2481
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0301 0.059 0.2378
Brugia malayi Thioredoxin reductase 0.0055 0.0031 0.0124
Schistosoma mansoni sodium/solute symporter 0.1133 0.2481 0.2481
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1133 0.2481 1
Entamoeba histolytica hypothetical protein 0.0042 0.0001 0.0059
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0066 0.0056 0.0056
Brugia malayi hypothetical protein 0.0143 0.023 0.0928
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.0191 0.8342
Plasmodium falciparum thioredoxin reductase 0.0055 0.0031 0.5
Brugia malayi glutathione reductase 0.0055 0.0031 0.0124
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.0191 0.8342
Brugia malayi jmjC domain containing protein 0.0066 0.0056 0.0226
Loa Loa (eye worm) hypothetical protein 0.0093 0.0117 0.0472
Mycobacterium tuberculosis Probable reductase 0.0126 0.0191 0.8342
Brugia malayi Sodium:solute symporter family protein 0.1133 0.2481 1
Schistosoma mansoni inositol transporter 0.444 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0301 0.059 1
Brugia malayi hypothetical protein 0.0042 0.0001 0.0003
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0093 0.0117 1
Echinococcus multilocularis high affinity choline transporter 1 0.1133 0.2481 0.2481
Loa Loa (eye worm) hypothetical protein 0.1133 0.2481 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.0191 0.8342
Schistosoma mansoni high-affinity choline transporter 0.1133 0.2481 0.2481
Trichomonas vaginalis glucosylceramidase, putative 0.0208 0.0379 0.6419
Echinococcus granulosus sodium:glucose cotransporter 2 0.444 1 1
Echinococcus multilocularis solute carrier family 5 0.444 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0066 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0066 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.444 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0066 0.0056 0.0056
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0066 0.185
Schistosoma mansoni jumonji domain containing protein 0.0066 0.0056 0.0056
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0031 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Trichomonas vaginalis glucosylceramidase, putative 0.0301 0.059 1
Entamoeba histolytica hypothetical protein 0.0042 0.0001 0.0059
Echinococcus granulosus solute carrier family 5 0.444 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.0031 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.0223 1
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.0223 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.444 1 1
Entamoeba histolytica hypothetical protein 0.0042 0.0001 0.0059
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.0031 0.0124
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0066 0.0066
Onchocerca volvulus Glucosylceramidase homolog 0.0198 0.0355 0.0553
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.0223 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0066 0.0056 0.0056
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0001 0.0001
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0066 0.0066
Leishmania major trypanothione reductase 0.0055 0.0031 0.4626
Trichomonas vaginalis glucosylceramidase, putative 0.0208 0.0379 0.6419
Loa Loa (eye worm) glutathione reductase 0.0055 0.0031 0.0124
Trypanosoma brucei trypanothione reductase 0.0055 0.0031 1
Echinococcus granulosus high affinity choline transporter 1 0.1133 0.2481 0.2481
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0001 0.0001
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0031 0.0031
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0066 0.0267
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.0056 0.0056
Plasmodium falciparum glutathione reductase 0.0055 0.0031 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0301 0.059 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.1133 0.2481 0.2481
Schistosoma mansoni hypothetical protein 0.0042 0.0001 0.0001
Entamoeba histolytica hypothetical protein 0.0042 0.0001 0.0059
Echinococcus multilocularis lysine specific demethylase 5A 0.0066 0.0056 0.0056
Onchocerca volvulus 0.1133 0.2481 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0066 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0066 0.0066
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0143 0.023 0.0928
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0066 0.0066
Schistosoma mansoni inositol transporter 0.444 1 1
Toxoplasma gondii thioredoxin reductase 0.0055 0.0031 0.0124
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0066 1
Trichomonas vaginalis glucosylceramidase, putative 0.0198 0.0355 0.6009
Echinococcus multilocularis sodium:myo inositol cotransporter 0.444 1 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0093 0.0117 1
Brugia malayi jmjC domain containing protein 0.0066 0.0056 0.0226
Plasmodium vivax glutathione reductase, putative 0.0055 0.0031 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.023 0.0928
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0031 0.0031
Trichomonas vaginalis glucosylceramidase, putative 0.0301 0.059 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.0223 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0301 0.059 0.2378
Trichomonas vaginalis glucosylceramidase, putative 0.0301 0.059 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0056 0.0226
Trichomonas vaginalis glucosylceramidase, putative 0.0301 0.059 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.0191 0.8342
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.0056 0.0056
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.1133 0.2481 1
Brugia malayi GH02984p 0.1133 0.2481 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.0191 0.8342

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.622 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) -5.464 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) -5.308 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) -5.185 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) -4.794 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 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 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 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 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 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 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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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