Detailed information for compound 1614210

Basic information

Technical information
  • TDR Targets ID: 1614210
  • Name: N-[2-(1H-indol-3-yl)ethyl]-1,1-dioxo-2-(3-pro pan-2-yloxyphenyl)pyrido[4,3-e][1,2,4]thiadia zin-3-amine
  • MW: 475.563 | Formula: C25H25N5O3S
  • H donors: 2 H acceptors: 3 LogP: 3.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1cccc(c1)N1C(=Nc2c(S1(=O)=O)cncc2)NCCc1c[nH]c2c1cccc2)C
  • InChi: 1S/C25H25N5O3S/c1-17(2)33-20-7-5-6-19(14-20)30-25(29-23-11-12-26-16-24(23)34(30,31)32)27-13-10-18-15-28-22-9-4-3-8-21(18)22/h3-9,11-12,14-17,28H,10,13H2,1-2H3,(H,27,29)
  • InChiKey: KCSXOVGRDAPTKF-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-(1H-indol-3-yl)ethyl]-2-(3-isopropoxyphenyl)-1,1-dioxo-pyrido[4,3-e][1,2,4]thiadiazin-3-amine
  • N-[2-(1H-indol-3-yl)ethyl]-2-(3-isopropoxyphenyl)-1,1-dioxo-3-pyrido[4,3-e][1,2,4]thiadiazinamine
  • 2-(1H-indol-3-yl)ethyl-[2-(3-isopropoxyphenyl)-1,1-diketo-pyrido[4,3-e][1,2,4]thiadiazin-3-yl]amine
  • 3-[(1H-Indol-3-ylethyl)amino]-2-(3-isopropoxyphenyl)-2H-pyrido[4,3-e]-1,2,4,-thiadiazine 1,1-dioxide
  • NSC710895
  • NCI60_039004

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
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0498 0.2002 0.2002
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0498 0.2002 0.454
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0066 0.0149
Brugia malayi Nuclear hormone receptor E75 0.0498 0.2002 0.4547
Schistosoma mansoni nuclear receptor 0.0498 0.2002 0.2002
Brugia malayi hypothetical protein 0.0498 0.2002 0.4547
Brugia malayi nuclear receptor NHR-67 0.0498 0.2002 0.4547
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.2259 0.5131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1056 0.4403 1
Schistosoma mansoni thyroid hormone receptor 0.1056 0.4403 0.4403
Echinococcus multilocularis thyroid hormone receptor alpha 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0055 0.0125
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0055 0.0114
Loa Loa (eye worm) nuclear receptor NHR-67 0.0498 0.2002 0.4547
Brugia malayi nuclear receptor RXR 0.0498 0.2002 0.4547
Brugia malayi ecdysone receptor 0.0498 0.2002 0.4547
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.2259 0.5131
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.0358 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.2259 0.5131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1056 0.4403 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0308 0.8342
Brugia malayi hypothetical protein 0.0498 0.2002 0.4547
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0008 0.0008
Brugia malayi hypothetical protein 0.0035 0.0008 0.0018
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0005 0.0005
Schistosoma mansoni jumonji domain containing protein 0.0073 0.0174 0.0174
Brugia malayi jmjC domain containing protein 0.0034 0.0005 0.0011
Loa Loa (eye worm) hypothetical protein 0.0558 0.2259 0.5131
Schistosoma mansoni thyroid hormone receptor 0.1056 0.4403 0.4403
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Echinococcus granulosus FTZ F1 alpha 0.1056 0.4403 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0066 0.0149
Schistosoma mansoni coup transcription factor 0.1056 0.4403 0.4403
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1056 0.4403 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0558 0.2259 0.5125
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.0256 0.0571
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0308 0.8342
Echinococcus granulosus thyroid hormone receptor alpha 0.0498 0.2002 0.454
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Brugia malayi nuclear receptor NHR-88 0.0498 0.2002 0.4547
Schistosoma mansoni nuclear hormone receptor 0.0498 0.2002 0.2002
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1056 0.4403 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.0308 0.8342
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1056 0.4403 1
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0027 0.005
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.0358 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Schistosoma mansoni nuclear hormone receptor 0.1056 0.4403 0.4403
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0308 0.8342
Onchocerca volvulus Bile acid receptor homolog 0.1056 0.4403 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0558 0.2259 0.5125
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1056 0.4403 1
Schistosoma mansoni RAR-like nuclear receptor 0.1056 0.4403 0.4403
Brugia malayi hypothetical protein 0.0558 0.2259 0.5131
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1056 0.4403 1
Schistosoma mansoni nuclear hormone receptor 0.0498 0.2002 0.2002
Loa Loa (eye worm) nuclear hormone receptor 0.0498 0.2002 0.4547
Brugia malayi tailless protein 0.0498 0.2002 0.4547
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1056 0.4403 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0498 0.2002 0.454
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1056 0.4403 1
Brugia malayi Nuclear hormone receptor-like 1 0.0558 0.2259 0.5131
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0558 0.2259 0.2259
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0109 0.0247
Brugia malayi nuclear hormone receptor family member odr-7 0.0498 0.2002 0.4547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1056 0.4403 1
Schistosoma mansoni nuclear receptor 0.0498 0.2002 0.2002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1056 0.4403 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0055 0.0114
Brugia malayi photoreceptor-specific nuclear receptor 0.1056 0.4403 1
Brugia malayi glutathione reductase 0.0046 0.0055 0.0125
Echinococcus granulosus nuclear receptor nhr 48 0.0498 0.2002 0.454
Echinococcus granulosus ecdysone induced protein 78C 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Brugia malayi nuclear hormone receptor family member nhr-6 0.0498 0.2002 0.4547
Brugia malayi Thioredoxin reductase 0.0046 0.0055 0.0125
Echinococcus multilocularis ecdysone induced protein 78C 0.1056 0.4403 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0498 0.2002 0.454
Brugia malayi jmjC domain containing protein 0.0092 0.0256 0.0581
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.0256 0.0571
Schistosoma mansoni retinoic acid receptor RXR 0.1056 0.4403 0.4403
Brugia malayi ecdysteroid receptor 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Brugia malayi steroid hormone receptor 0.1056 0.4403 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1056 0.4403 1
Entamoeba histolytica hypothetical protein 0.0035 0.0008 0.5
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1056 0.4403 0.4403
Brugia malayi Steroid receptor seven-up type 2 0.1056 0.4403 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1056 0.4403 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Schistosoma mansoni hypothetical protein 0.0035 0.0008 0.0008
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0055 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0027 0.005
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0008 0.0007
Echinococcus multilocularis FTZ F1 alpha 0.1056 0.4403 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1056 0.4403 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0055 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0558 0.2259 0.5131
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0066 0.0149
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0498 0.2002 0.454
Entamoeba histolytica hypothetical protein 0.0035 0.0008 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0498 0.2002 0.454
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0055 0.0125
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1056 0.4403 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1056 0.4403 1
Onchocerca volvulus 0.1056 0.4403 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0005 0.0011
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1056 0.4403 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0498 0.2002 0.4547
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Brugia malayi nuclear hormone receptor 0.0498 0.2002 0.4547
Brugia malayi Nuclear hormone receptor E75 0.0498 0.2002 0.4547
Plasmodium falciparum thioredoxin reductase 0.0046 0.0055 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1056 0.4403 0.4403
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1056 0.4403 1
Plasmodium falciparum glutathione reductase 0.0046 0.0055 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1056 0.4403 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1056 0.4403 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1056 0.4403 1
Schistosoma mansoni nuclear receptor nhr-48 0.0498 0.2002 0.2002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1056 0.4403 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1056 0.4403 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0498 0.2002 0.454
Schistosoma mansoni zinc finger protein 0.0498 0.2002 0.2002
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1056 0.4403 0.4403
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0066 0.0149
Brugia malayi hypothetical protein 0.0558 0.2259 0.5131
Brugia malayi Nuclear hormone receptor-like 1 0.1056 0.4403 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.0055 0.5
Toxoplasma gondii thioredoxin reductase 0.0046 0.0055 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1056 0.4403 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1056 0.4403 0.4403
Loa Loa (eye worm) DR-78 0.0498 0.2002 0.4547
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.0358 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0498 0.2002 0.454
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1056 0.4403 1
Brugia malayi Nuclear hormone receptor-like 1 0.0558 0.2259 0.5131
Echinococcus multilocularis nuclear receptor nhr 48 0.0498 0.2002 0.454
Brugia malayi nuclear receptor RXR 0.0558 0.2259 0.5131
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0558 0.2259 0.2259
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0498 0.2002 0.454
Loa Loa (eye worm) hypothetical protein 0.1056 0.4403 1
Entamoeba histolytica hypothetical protein 0.0035 0.0008 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0308 0.8342
Onchocerca volvulus Protein ultraspiracle homolog 0.1056 0.4403 1
Loa Loa (eye worm) hypothetical protein 0.0558 0.2259 0.5131
Leishmania major trypanothione reductase 0.0046 0.0055 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0498 0.2002 0.4547
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0308 0.8342
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0005 0.0005
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0008 0.0007
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1056 0.4403 1
Brugia malayi nuclear receptor NHR-88 0.1056 0.4403 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1056 0.4403 0.4403
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0498 0.2002 0.454
Loa Loa (eye worm) hypothetical protein 0.0048 0.0066 0.0151
Loa Loa (eye worm) steroid hormone receptor 0.1056 0.4403 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.1056 0.4403 0.4403
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.0358 1
Brugia malayi orphan nuclear receptor NR2E1 0.0498 0.2002 0.4547
Loa Loa (eye worm) hypothetical protein 0.0498 0.2002 0.4547
Brugia malayi nuclear hormone receptor 0.1056 0.4403 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1056 0.4403 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1056 0.4403 1
Trypanosoma brucei trypanothione reductase 0.0046 0.0055 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0008 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1056 0.4403 0.4403
Brugia malayi conserved hypotetical protein 0.0498 0.2002 0.4547

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.406 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) -5.073 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) -4.648 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) -4.614 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) -4.49 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) -4.48 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) -4.473 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) -4.45 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) -4.087 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 SN12C Renal 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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