Detailed information for compound 574782

Basic information

Technical information
  • TDR Targets ID: 574782
  • Name: N1,N2-bis[(2-ethyl-6-sec-butyl-anilino)-methy lsulfanyl-methylene]phthalamide hydroiodide
  • MW: 758.818 | Formula: C36H47IN4O2S2
  • H donors: 2 H acceptors: 2 LogP: 11.39 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CS/C(=N\c1c(CC)cccc1C(CC)C)/NC(=O)c1ccccc1C(=O)N/C(=N/c1c(CC)cccc1C(CC)C)/SC.I
  • InChi: 1S/C36H46N4O2S2.HI/c1-9-23(5)27-21-15-17-25(11-3)31(27)37-35(43-7)39-33(41)29-19-13-14-20-30(29)34(42)40-36(44-8)38-32-26(12-4)18-16-22-28(32)24(6)10-2;/h13-24H,9-12H2,1-8H3,(H,37,39,41)(H,38,40,42);1H
  • InChiKey: RCRJVKAKXFKTTL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N'-[[2-[[[(2-ethyl-6-sec-butylanilino)-(methylthio)methylene]amino]-oxomethyl]phenyl]-oxomethyl]-N-(2-ethyl-6-sec-butylphenyl)carbamimidothioic acid methyl ester hydroiodide
  • methyl N-(2-butan-2-yl-6-ethyl-phenyl)-N'-[2-[[[(2-butan-2-yl-6-ethyl-phenyl)amino]-methylsulfanyl-methylidene]carbamoyl]phenyl]carbonyl-carbamimidothioate hydroiodide
  • N,N'-bis[(2-ethyl-6-sec-butyl-anilino)-(methylthio)methylene]phthalamide hydroiodide
  • methyl N'-[2-[[(2-butan-2-yl-6-ethylanilino)-methylsulfanylmethylidene]carbamoyl]benzoyl]-N-(2-butan-2-yl-6-ethylphenyl)carbamimidothioate hydroiodide
  • N,N'-bis[[(2-butan-2-yl-6-ethylphenyl)amino]-methylsulfanylmethylidene]benzene-1,2-dicarboxamide hydroiodide
  • N,N'-bis[[(2-ethyl-6-sec-butyl-phenyl)amino]-methylsulfanyl-methylene]phthalamide hydroiodide
  • N,N'-bis[[(2-ethyl-6-sec-butylphenyl)amino]-(methylthio)methylene]phthalamide hydroiodide
  • N,N'-bis[[(2-ethyl-6-sec-butyl-phenyl)amino]-(methylthio)methylene]phthalamide hydroiodide
  • N,N'-bis[[(2-butan-2-yl-6-ethyl-phenyl)amino]-methylsulfanyl-methylidene]benzene-1,2-dicarboxamide hydroiodide
  • NSC640343

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 granulosus diuretic hormone 44 receptor GPRdih2 0.0192 0.8293 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0121 0.0546
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.2317 0.2223
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0847 0.186
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0847 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0587 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0587 0.0472
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0847 0.0734
Schistosoma mansoni troponin I 0.0121 0.517 0.7969
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.061 0.0598
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0545 0.6071
Onchocerca volvulus 0.0023 0.0847 0.1145
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0.0121 0.0266
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0121 0.0546
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0545 0.6071
Brugia malayi Troponin family protein 0.0121 0.517 0.511
Loa Loa (eye worm) hypothetical protein 0.0072 0.2993 0.2907
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0587 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.4552 0.5422
Brugia malayi Troponin T 0.0072 0.2993 0.2907
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0847 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0847 0.1638
Loa Loa (eye worm) hypothetical protein 0.0018 0.061 0.0495
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0847 0.1638
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0121 0.0266
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0121 0.0266
Schistosoma mansoni troponin I 0.0121 0.517 0.7969
Schistosoma mansoni troponin I 0.0121 0.517 0.7969
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0847 1
Echinococcus granulosus troponin i 0.0121 0.517 0.6178
Schistosoma mansoni hypothetical protein 0.0018 0.061 0.0771
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0121 0.0546
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0847 1
Echinococcus multilocularis troponin i 0.0121 0.517 0.6178
Schistosoma mansoni hypothetical protein 0.0018 0.061 0.0771
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Schistosoma mansoni hypothetical protein 0.0018 0.061 0.0771
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.4552 0.5422
Schistosoma mansoni hypothetical protein 0.0121 0.517 0.7969
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.061 0.0495
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Schistosoma mansoni kinase 0.0055 0.2225 0.332
Giardia lamblia Kinase, PLK 0.0107 0.4552 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.4552 1
Brugia malayi Troponin T 0.0072 0.2993 0.2907
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.4552 1
Schistosoma mansoni troponin I 0.0121 0.517 0.7969
Loa Loa (eye worm) hypothetical protein 0.0121 0.517 0.511
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0847 0.0734
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0587 0.5
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0121 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0847 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0121 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.2162 0.4607
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.4552 0.4485
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0847 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.1527 0.1423
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0121 0.0266
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0847 1
Onchocerca volvulus Troponin I homolog 0.0121 0.517 0.7969
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0121 0.0266
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0.0121 0.0266
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0121 0.0266
Loa Loa (eye worm) hypothetical protein 0.0023 0.0847 0.0734
Loa Loa (eye worm) hypothetical protein 0.0231 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.1527 0.2219
Leishmania major acetyl-CoA synthetase, putative 0.0007 0.0121 0.0266
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0587 0.6421
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.2162 0.4607
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0151 0.6456 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0847 0.0734
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.4552 0.4485
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0847 0.186
Loa Loa (eye worm) hypothetical protein 0.0039 0.1527 0.1423
Echinococcus multilocularis GPCR, family 2 0.0018 0.061 0.0598
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.061 0.0495
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0545 0.6071
Brugia malayi Troponin T 0.0072 0.2993 0.2907
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0121 0.0546
Brugia malayi Troponin I 0.0121 0.517 0.511
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.061 0.0598
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0.0121 0.0266
Echinococcus granulosus GPCR family 2 0.0018 0.061 0.0598
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0121 0.0546
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.4552 0.6994
Loa Loa (eye worm) hypothetical protein 0.0017 0.0587 0.0472
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.4552 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0587 0.0472
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0121 0.0546
Loa Loa (eye worm) hypothetical protein 0.0121 0.517 0.511
Loa Loa (eye worm) troponin T 0.0072 0.2993 0.2907
Brugia malayi hypothetical protein 0.0072 0.2993 0.2907
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0121 0.0546
Loa Loa (eye worm) hypothetical protein 0.0017 0.0587 0.0472
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.2317 0.2223
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.4552 0.6994
Plasmodium vivax acetyl-CoA synthetase, putative 0.0007 0.0121 0.206
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0121 0.0546
Echinococcus granulosus oncosphere protein Tso22e 0.0151 0.6456 0.7753
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0847 1
Loa Loa (eye worm) troponin I 0.0121 0.517 0.511
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0847 0.186
Brugia malayi Latrophilin receptor protein 2 0.0018 0.061 0.0495
Loa Loa (eye worm) troponin 0.0072 0.2993 0.2907
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Schistosoma mansoni hypothetical protein 0.0018 0.061 0.0771
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0121 0.0546
Mycobacterium ulcerans hypothetical protein 0.0023 0.0847 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0847 1
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0072 0.2993 0.4533
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0587 0.6617
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.4552 1
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 0.0151 0.6456 0.7753
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0121 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.4552 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0847 0.1638
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.0545 0.6071
Loa Loa (eye worm) hypothetical protein 0.0017 0.0587 0.0472
Loa Loa (eye worm) hypothetical protein 0.0023 0.0847 0.0734
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0121 0.0546
Loa Loa (eye worm) hypothetical protein 0.0023 0.0847 0.0734
Trypanosoma brucei polo-like protein kinase 0.0107 0.4552 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0192 0.8293 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0847 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0121 0.0546
Schistosoma mansoni troponin t invertebrate 0.0151 0.6456 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0847 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.98 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) -4.68 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) -4.577 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) -4.514 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) -4.496 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) -4.443 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) -4.397 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) -4.314 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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