Detailed information for compound 1603758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.406 | Formula: C16H18N4S
  • H donors: 0 H acceptors: 0 LogP: 4.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)Sc1c(N2C)cc(cc1)/N=N/N(C)C
  • InChi: 1S/C16H18N4S/c1-11-5-7-13-16(9-11)21-15-8-6-12(17-18-19(2)3)10-14(15)20(13)4/h5-10H,1-4H3/b18-17+
  • InChiKey: XBJFMQQGZHQXAZ-ISLYRVAYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3636 1 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0051 0.0094 0.0267
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0051 0.0094 0.0267
Plasmodium vivax glutathione reductase, putative 0.0051 0.0093 0.0092
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0051 0.0094 0.0208
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0018 0.0002 0.0002
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0094 0.0094
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.0273 0.0788
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.0273 0.0788
Loa Loa (eye worm) hypothetical protein 0.0038 0.0058 0.0058
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0089 0.0089
Entamoeba histolytica acyl-coA synthetase, putative 0.0051 0.0094 0.0071
Toxoplasma gondii thioredoxin reductase 0.0051 0.0093 0.0092
Plasmodium falciparum acyl-CoA synthetase 0.0038 0.0058 0.0056
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0025 0.0023 0.006
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.3636 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0038 0.0058 0.0056
Wolbachia endosymbiont of Brugia malayi dUTPase 0.3636 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0094 0.0071
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3636 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3636 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0101 0.0101
Loa Loa (eye worm) hypothetical protein 0.0038 0.0058 0.0058
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.0273 0.0788
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0089 0.0089
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.0273 0.0788
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0129 0.0309 0.0892
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3636 1 1
Schistosoma mansoni microtubule-associated protein tau 0.074 0.1998 0.1998
Trypanosoma brucei trypanothione reductase 0.0051 0.0093 1
Entamoeba histolytica hypothetical protein 0.3636 1 1
Echinococcus granulosus microtubule associated protein 2 0.074 0.1998 0.1998
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0093 0.0093
Brugia malayi glutathione reductase 0.0051 0.0093 0.0093
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.1262 0.3441 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0053 0.0101 0.0101
Loa Loa (eye worm) dUTP diphosphatase 0.3636 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.0054 0.0054
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.0093 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0025 0.0023 0.0021
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0089 0.0089
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.1262 0.3441 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0002 0.0002
Leishmania major phosphopantetheinyl transferase-like protein 0.0025 0.0023 0.2255
Wolbachia endosymbiont of Brugia malayi deoxycytidine triphosphate deaminase 0.1262 0.3441 0.344
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3636 1 1
Entamoeba histolytica hypothetical protein 0.2374 0.6512 0.6504
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0038 0.0058 0.0164
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0053 0.0147
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0101 0.0101
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0094 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3636 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0094 0.0267
Plasmodium falciparum thioredoxin reductase 0.0051 0.0093 0.0092
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0129 0.0309 0.0892
Mycobacterium ulcerans hypothetical protein 0.0051 0.0094 0.0267
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0089 0.02 0.02
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.3636 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0089 0.02 0.02
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0002 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0089 0.0089
Echinococcus multilocularis L aminoadipate semialdehyde 0.0089 0.02 0.02
Entamoeba histolytica hypothetical protein 0.1262 0.3441 0.3427
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0094 0.0094
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.0093 0.0266
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.1262 0.3441 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0053 0.0147
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0094 0.0267
Loa Loa (eye worm) hypothetical protein 0.0037 0.0054 0.0054
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0051 0.0094 0.0267
Loa Loa (eye worm) glutathione reductase 0.0051 0.0093 0.0093
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.1262 0.3441 0.3427
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0093 0.0093
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0129 0.0309 0.0837
Echinococcus granulosus dUTP pyrophosphatase 0.3636 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0023 0.2265
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0.0023 0.0021
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.0094 0.0267
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0.0023 0.0021
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0089 0.02 0.02
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0025 0.0023 0.0021
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1262 0.3441 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0094 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0025 0.0023 0.0021
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0116 0.0273 0.0732
Entamoeba histolytica hypothetical protein 0.2374 0.6512 0.6504
Mycobacterium tuberculosis Probable reductase 0.0116 0.0273 0.0788
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0051 0.0094 0.0267
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0094 0.0094
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0023 0.0021
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0053 0.0147
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3636 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0.0002 0.5
Entamoeba histolytica hypothetical protein 0.3636 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0094 0.0094
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.3636 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0051 0.0094 0.0208
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0051 0.0094 0.0267
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0038 0.0058 0.0164
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0054 0.0054
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0089 0.0089
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.3636 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0038 0.0058 0.0056
Loa Loa (eye worm) hypothetical protein 0.0038 0.0058 0.0058
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.0093 0.0092
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0036 0.0053 0.0147
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0089 0.02 0.02
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0025 0.0023 0.006
Loa Loa (eye worm) hypothetical protein 0.0038 0.0058 0.0058
Echinococcus multilocularis microtubule associated protein 2 0.074 0.1998 0.1998
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0094 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0094 0.0094
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0089 0.0089
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0023 0.0021
Echinococcus multilocularis dUTP pyrophosphatase 0.3636 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0002 0.0002
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0101 0.0101
Onchocerca volvulus 0.0089 0.02 1
Plasmodium falciparum glutathione reductase 0.0051 0.0093 0.0092
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.0273 0.0788
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.3636 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0129 0.0309 0.0892
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0051 0.0094 0.0267
Loa Loa (eye worm) hypothetical protein 0.0038 0.0058 0.0058
Leishmania major trypanothione reductase 0.0051 0.0093 0.9957
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.3636 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0089 0.0089
Chlamydia trachomatis deoxycytidine triphosphate deaminase 0.1262 0.3441 0.344
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0093 0.0093
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0025 0.0023 0.006
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.1262 0.3441 0.3427
Brugia malayi Thioredoxin reductase 0.0051 0.0093 0.0093
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0089 0.0089
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0094 0.0071

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.314 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) -4.19 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) -4.017 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 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 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 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 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 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

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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