Detailed information for compound 1324100

Basic information

Technical information
  • TDR Targets ID: 1324100
  • Name: N-[4-(dimethylsulfamoyl)phenyl]-2-(2-propylqu inazolin-4-yl)sulfanylacetamide
  • MW: 444.57 | Formula: C21H24N4O3S2
  • H donors: 1 H acceptors: 5 LogP: 3.63 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nc(SCC(=O)Nc2ccc(cc2)S(=O)(=O)N(C)C)c2c(n1)cccc2
  • InChi: 1S/C21H24N4O3S2/c1-4-7-19-23-18-9-6-5-8-17(18)21(24-19)29-14-20(26)22-15-10-12-16(13-11-15)30(27,28)25(2)3/h5-6,8-13H,4,7,14H2,1-3H3,(H,22,26)
  • InChiKey: VCUPRQDEFIQQFH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(dimethylsulfamoyl)phenyl]-2-(2-propylquinazolin-4-yl)sulfanyl-acetamide
  • N-[4-(dimethylsulfamoyl)phenyl]-2-[(2-propyl-4-quinazolinyl)thio]acetamide
  • N-[4-(dimethylsulfamoyl)phenyl]-2-[(2-propylquinazolin-4-yl)thio]acetamide
  • N-[4-(dimethylsulfamoyl)phenyl]-2-(2-propylquinazolin-4-yl)sulfanyl-ethanamide
  • N-(4-Dimethylsulfamoyl-phenyl)-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
  • MLS000548374
  • SMR000171149
  • ZINC01342746
  • ASN 06532777

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1624 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0964 0.1514
Loa Loa (eye worm) hypothetical protein 0.0049 0.0894 0.1401
Loa Loa (eye worm) hypothetical protein 0.0085 0.1989 0.3175
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0326 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1587 0.2495
Schistosoma mansoni lamin 0.0033 0.0391 0.0363
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1389 0.2179
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1624 0.2555
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1624 0.2555
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0229 0.0321
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1148 0.1123
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0326 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.0391 0.058
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.1148 0.1793
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.1148 0.1793
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6273 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0391 0.0587
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0051 0.0036
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0225 0.6204 1
Brugia malayi mbt repeat family protein 0.0058 0.1148 0.1851
Echinococcus multilocularis lamin 0.0033 0.0391 0.058
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0391 0.0587
Echinococcus granulosus lamin 0.0033 0.0391 0.058
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1624 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0373 0.0557
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1389 0.1365
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1624 0.16
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0326 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0229 0.0321
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1389 0.2179
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.1148 0.1793
Echinococcus granulosus lamin dm0 0.0033 0.0391 0.058
Schistosoma mansoni bromodomain containing protein 0.0076 0.1718 0.1694
Schistosoma mansoni zinc finger protein 0.0024 0.0121 0.0092
Echinococcus granulosus zinc finger protein 0.0024 0.0121 0.0148
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1389 0.2179
Schistosoma mansoni intermediate filament proteins 0.0033 0.0391 0.0363
Brugia malayi hypothetical protein 0.003 0.0326 0.0526
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.1148 0.1123
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0326 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.1148 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0391 0.058
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.1148 0.1813
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0225 0.6204 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.1148 0.1123
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0229 0.0201
Brugia malayi mbt repeat family protein 0.0058 0.1148 0.1851
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1587 0.2495
Loa Loa (eye worm) hypothetical protein 0.0058 0.1148 0.1813
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0225 0.6204 0.6193
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1389 0.2179
Schistosoma mansoni lamin 0.0033 0.0391 0.0363
Brugia malayi PHD-finger family protein 0.003 0.0316 0.0509
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0326 0.5
Loa Loa (eye worm) hypothetical protein 0.0225 0.6204 1
Echinococcus multilocularis musashi 0.0033 0.0391 0.058
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6273 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0391 0.0587
Loa Loa (eye worm) hypothetical protein 0.0208 0.5697 0.9178
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1389 0.224
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1624 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1624 0.16
Loa Loa (eye worm) hypothetical protein 0.0208 0.5697 0.9178
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0718 0.1105
Brugia malayi intermediate filament protein 0.0033 0.0391 0.063
Loa Loa (eye worm) hypothetical protein 0.0208 0.5697 0.9178
Loa Loa (eye worm) hypothetical protein 0.0066 0.1389 0.2204
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1624 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0718 0.1105
Loa Loa (eye worm) hypothetical protein 0.0046 0.0807 0.1261
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0391 0.063
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0326 0.5
Echinococcus multilocularis zinc finger protein 0.0024 0.0121 0.0148
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.1148 0.1793
Schistosoma mansoni hypothetical protein 0.0025 0.0159 0.0131
Brugia malayi Bromodomain containing protein 0.0046 0.0805 0.1297
Onchocerca volvulus 0.0058 0.1148 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1624 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0326 0.0482
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0159 0.0212
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1624 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.2146 0.3458
Loa Loa (eye worm) MBCTL1 0.0066 0.1389 0.2204

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 um PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ] ChEMBL. No reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963] ChEMBL. No reference
Potency (functional) = 0.1 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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