Detailed information for compound 1409762

Basic information

Technical information
  • TDR Targets ID: 1409762
  • Name: N-cyclohexyl-6-(dimethylsulfamoyl)-1-ethyl-4- oxoquinoline-3-carboxamide
  • MW: 405.511 | Formula: C20H27N3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c1ccc(c2)S(=O)(=O)N(C)C
  • InChi: 1S/C20H27N3O4S/c1-4-23-13-17(20(25)21-14-8-6-5-7-9-14)19(24)16-12-15(10-11-18(16)23)28(26,27)22(2)3/h10-14H,4-9H2,1-3H3,(H,21,25)
  • InChiKey: HRBRGMSDONMATP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-6-(dimethylsulfamoyl)-1-ethyl-4-oxo-quinoline-3-carboxamide
  • N-cyclohexyl-6-(dimethylsulfamoyl)-1-ethyl-4-oxo-3-quinolinecarboxamide
  • N-cyclohexyl-6-(dimethylsulfamoyl)-1-ethyl-4-keto-quinoline-3-carboxamide
  • MLS000117496
  • SMR000094444

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase 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
Schistosoma mansoni aldehyde dehydrogenase 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0093 0.1249 0.1184
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0033 0.0174 0.0478
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0894 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0033 0.0187 1
Echinococcus granulosus calpain 0.0033 0.0174 0.0119
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0033 0.0174 0.0478
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0033 0.0187 0.1386
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.0187 0.0513
Echinococcus granulosus tm gpcr rhodopsin 0.0473 0.7973 0.7961
Echinococcus multilocularis inositol monophosphatase 1 0.0033 0.0187 0.0115
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0587 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0033 0.0174 0.0478
Brugia malayi Pre-SET motif family protein 0.0027 0.0074 0.0074
Echinococcus granulosus inositol monophosphatase 1 0.0033 0.0187 0.0132
Schistosoma mansoni inositol monophosphatase 0.0033 0.0187 0.0115
Trypanosoma brucei calpain-like protein, putative 0.0033 0.0174 0.0478
Onchocerca volvulus 0.0215 0.3396 1
Echinococcus multilocularis calpain 0.0033 0.0174 0.0101
Trypanosoma brucei calpain-like protein, putative 0.0033 0.0174 0.0478
Echinococcus granulosus calpain 5 0.0033 0.0174 0.0119
Loa Loa (eye worm) hypothetical protein 0.0064 0.0726 0.0726
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.0478
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.3557 0.3557
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0082 0.1043 0.0976
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0894 0.0842
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0894 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.0187 0.2096
Echinococcus multilocularis hypothetical protein 0.0033 0.0174 0.0101
Schistosoma mansoni calpain C (C02 family) 0.0033 0.0174 0.0101
Echinococcus multilocularis calpain 5 0.0033 0.0174 0.0101
Echinococcus multilocularis allatostatin A receptor 0.0054 0.0543 0.0472
Echinococcus granulosus calpain A 0.0094 0.1253 0.1203
Trypanosoma cruzi Aph-1 protein, putative 0.0229 0.3649 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1131 0.1131
Echinococcus multilocularis gamma secretase subunit aph 1 0.0587 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0093 0.1249 0.1184
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.195
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.003 0.0125 0.5
Echinococcus granulosus allatostatin A receptor 0.0054 0.0543 0.0489
Echinococcus multilocularis calpain family protein 1, d 0.0064 0.0726 0.0657
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0033 0.0174 0.0478
Trypanosoma cruzi Aph-1 protein, putative 0.0229 0.3649 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0054 0.0543 0.0472
Brugia malayi Pre-SET motif family protein 0.0189 0.2935 0.2935
Onchocerca volvulus 0.0054 0.0552 0.1439
Schistosoma mansoni Mername-AA248 (C02 family) 0.0033 0.0174 0.0101
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0894 0.0826
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.195
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0093 0.1249 0.12
Loa Loa (eye worm) hypothetical protein 0.0027 0.0074 0.0074
Echinococcus granulosus calpain A 0.0033 0.0174 0.0119
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0093 0.1249 0.1184
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0033 0.0174 0.0478
Loa Loa (eye worm) calpain 0.0033 0.0174 0.0174
Brugia malayi calpain family protein 1 0.0087 0.1131 0.1131
Trichomonas vaginalis set domain proteins, putative 0.0215 0.3396 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.0478
Trypanosoma brucei antigen, putative 0.0033 0.0174 0.0478
Echinococcus multilocularis calpain 7 (C02 family) 0.0033 0.0174 0.0101
Brugia malayi Inositol-1 0.0033 0.0187 0.0187
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.195
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0894 0.1569
Mycobacterium tuberculosis Possible exported protein 0.0306 0.5025 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0957 0.0957
Schistosoma mansoni calpain-7 (C02 family) 0.0033 0.0174 0.0101
Trypanosoma brucei Aph-1 protein, putative 0.0229 0.3649 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0894 0.0826
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.0478
Schistosoma mansoni calpain (C02 family) 0.0033 0.0174 0.0101
Echinococcus multilocularis calpain A 0.0094 0.1253 0.1188
Echinococcus granulosus calpain 7 C02 family 0.0033 0.0174 0.0119
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.045 0.7559 0.7541
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0087 0.1131 0.1066
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0033 0.0187 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0033 0.0174 0.0478
Loa Loa (eye worm) calpain family protein 1 0.0064 0.0726 0.0726
Loa Loa (eye worm) inositol-1 0.0033 0.0187 0.0187
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.0187 0.0513
Brugia malayi calpain 7 0.0033 0.0174 0.0174
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0033 0.0174 0.0478
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0894 0.0826
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.0187 0.0513
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0894 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0473 0.7973 0.7958
Schistosoma mansoni gamma-secretase subunit aph-1 0.0587 1 1
Brugia malayi follicle stimulating hormone receptor 0.0224 0.3557 0.3557
Brugia malayi calpain family protein 1 0.0087 0.1131 0.1131
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.0478
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0894 1
Onchocerca volvulus 0.0054 0.0543 0.1411
Plasmodium vivax calpain, putative 0.0033 0.0174 1
Trypanosoma brucei calpain-like protein, putative 0.0033 0.0174 0.0478
Schistosoma mansoni inositol monophosphatase 0.0033 0.0187 0.0115
Schistosoma mansoni calpain-7 (C02 family) 0.0033 0.0174 0.0101
Echinococcus granulosus histone lysine methyltransferase setb 0.0027 0.0074 0.0018
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0033 0.0174 0.0478
Loa Loa (eye worm) hypothetical protein 0.0054 0.0543 0.0543
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0189 0.2935 0.2935
Loa Loa (eye worm) hypothetical protein 0.0054 0.0552 0.0552
Echinococcus granulosus gamma secretase subunit aph 1 0.0587 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0894 1
Loa Loa (eye worm) calpain family protein 1 0.0087 0.1131 0.1131
Trypanosoma brucei calpain-like protein, putative 0.0033 0.0174 0.0478

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 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) 11.6891 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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