Detailed information for compound 1071661

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.615 | Formula: C24H23N7O3S2
  • H donors: 2 H acceptors: 6 LogP: 2.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CC(C)(C)Cc2c1c(C)c1c(n2)[nH]c(=S)n(c1=N)c1ccc(cc1)S(=O)(=O)Nc1ncccn1
  • InChi: 1S/C24H23N7O3S2/c1-13-18-16(11-24(2,3)12-17(18)32)28-21-19(13)20(25)31(23(35)29-21)14-5-7-15(8-6-14)36(33,34)30-22-26-9-4-10-27-22/h4-10,25H,11-12H2,1-3H3,(H,26,27,30)(H,28,29,35)
  • InChiKey: YNXCJKHJPKCECP-UHFFFAOYSA-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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.3389 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0726 0.0814
Schistosoma mansoni ferritin light chain 0.0009 0.001 0.0024
Brugia malayi Flap endonuclease-1 0.0025 0.0501 0.0562
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.3024 0.892
Entamoeba histolytica Flap nuclease, putative 0.0025 0.0501 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0204 0.0228
Trichomonas vaginalis flap endonuclease-1, putative 0.0025 0.0501 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0111 0.3024 0.892
Loa Loa (eye worm) hypothetical protein 0.0051 0.1253 0.1405
Toxoplasma gondii thioredoxin reductase 0.0049 0.1187 1
Onchocerca volvulus 0.031 0.8918 1
Loa Loa (eye worm) glutathione reductase 0.0049 0.1187 0.1331
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.025 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.0501 0.2678
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.025 0.025
Echinococcus granulosus expressed protein 0.0009 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0033 0.0726 0.1678
Echinococcus granulosus GPCR family 2 0.0015 0.0204 0.0204
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.3389 1
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.025 0.4887
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.3024 0.892
Schistosoma mansoni apoferritin-2 0.0009 0.001 0.0024
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.1187 0.1331
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0118 0.0133
Schistosoma mansoni ferritin 0.0009 0.001 0.0024
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.025 0.5
Brugia malayi Thioredoxin reductase 0.0049 0.1187 0.1331
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.1187 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0118 0.0133
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.1187 0.1187
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0204 0.0204
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.3024 0.892
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0204 0.0204
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.0501 0.2678
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0204 0.0204
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.025 1
Schistosoma mansoni hypothetical protein 0.0015 0.0204 0.047
Echinococcus multilocularis GPCR, family 2 0.0015 0.0204 0.0204
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.025 1
Plasmodium falciparum flap endonuclease 1 0.0025 0.0501 0.2678
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.3389 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.031 0.8918 1
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.1187 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0204 0.0228
Echinococcus multilocularis ferritin 0.0009 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0048 0.1176 0.1319
Schistosoma mansoni hypothetical protein 0.0015 0.0204 0.047
Schistosoma mansoni flap endonuclease-1 0.0023 0.0429 0.0992
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.0501 0.2678
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0017 0.025 0.071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1176 0.1319
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.1187 0.1187
Mycobacterium tuberculosis Probable reductase 0.0111 0.3024 0.892
Plasmodium falciparum glutathione reductase 0.0049 0.1187 1
Echinococcus granulosus flap endonuclease 1 0.0025 0.0501 0.0501
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0204 0.0228
Schistosoma mansoni ferritin 0.0009 0.001 0.0024
Schistosoma mansoni ferritin light chain 0.0009 0.001 0.0024
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1176 0.1319
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0501 0.0501
Schistosoma mansoni ferritin 0.0009 0.001 0.0024
Echinococcus granulosus ferritin 0.0009 0.001 0.001
Brugia malayi hypothetical protein 0.031 0.8918 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.3024 0.892
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.1187 0.3483
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0204 0.0228
Leishmania major trypanothione reductase 0.0049 0.1187 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.025 0.0281
Loa Loa (eye worm) hypothetical protein 0.0033 0.0726 0.0814
Brugia malayi MH2 domain containing protein 0.0123 0.3374 0.3783
Plasmodium vivax glutathione reductase, putative 0.0049 0.1187 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.025 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1176 0.1319
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3374 0.3783
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.3024 0.892
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.0501 1
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.0501 0.2678
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.0501 0.2678
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.1253 0.2897
Schistosoma mansoni hypothetical protein 0.0015 0.0204 0.047
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3374 0.3783
Brugia malayi glutathione reductase 0.0049 0.1187 0.1331
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.025 0.4887
Schistosoma mansoni apoferritin-2 0.0009 0.001 0.0024
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0204 0.0204
Trypanosoma brucei trypanothione reductase 0.0049 0.1187 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.025 0.0578
Schistosoma mansoni ferritin 0.0009 0.001 0.0024
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.025 1
Treponema pallidum NADH oxidase 0.0017 0.025 1
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0501 0.0562
Schistosoma mansoni hypothetical protein 0.0015 0.0204 0.047
Echinococcus multilocularis expressed protein 0.0009 0.001 0.001
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.3389 1
Plasmodium falciparum thioredoxin reductase 0.0049 0.1187 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.19 ug ml-1 Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay ChEMBL. 19540022

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19540022

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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