Detailed information for compound 664178

Basic information

Technical information
  • TDR Targets ID: 664178
  • Name: 4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonyla mino]benzoic acid
  • MW: 361.455 | Formula: C19H23NO4S
  • H donors: 2 H acceptors: 4 LogP: 4.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(cc(c1C)S(=O)(=O)Nc1ccc(cc1)C(=O)O)C(C)(C)C
  • InChi: 1S/C19H23NO4S/c1-12-10-15(19(3,4)5)11-17(13(12)2)25(23,24)20-16-8-6-14(7-9-16)18(21)22/h6-11,20H,1-5H3,(H,21,22)
  • InChiKey: OGLNQJYJSZKXKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(5-tert-butyl-2,3-dimethyl-phenyl)sulfonylamino]benzoic acid
  • AQ-390/42131727
  • 4-{[(5-tert-butyl-2,3-dimethylphenyl)sulfonyl]amino}benzoic acid
  • MLS000621577
  • SMR000299742

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) Starlite/ChEMBL No references
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
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium leprae Probable UDP-galactopyranose mutase Glf (UDP-galp mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) Get druggable targets OG5_139595 All targets in OG5_139595
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans UDP-galactopyranose mutase Glf Get druggable targets OG5_139595 All targets in OG5_139595
Schistosoma mansoni 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Retinal dehydrogenase 1, putative 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) Get druggable targets OG5_139595 All targets in OG5_139595
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni 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
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0251 0.1481 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0251 0.1481 0.1481
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0247 0.0247
Mycobacterium leprae Probable UDP-galactopyranose mutase Glf (UDP-galp mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0688 0.4504 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0247 0.0247
Echinococcus granulosus serotonin transporter 0.1481 1 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.0884 0.0884
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0251 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0055 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.1481 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0208 0.1179 0.1179
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Schistosoma mansoni voltage-gated potassium channel 0.0208 0.1179 0.1179
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Toxoplasma gondii hypothetical protein 0.0251 0.1481 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0933 0.1612
Loa Loa (eye worm) hypothetical protein 0.1481 1 1
Loa Loa (eye worm) hypothetical protein 0.1481 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.019 0.1058 0.1058
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1481 1 1
Echinococcus multilocularis serotonin transporter 0.1481 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0251 0.1481 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0251 0.1481 0.1481
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.019 0.1058 0.1058
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.019 0.1058 0.1058
Loa Loa (eye worm) serotonin transporter b 0.1481 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0933 0.1612
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0251 0.1481 0.1481
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0251 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0251 0.1481 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.1481 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0247 0.0247
Mycobacterium ulcerans UDP-galactopyranose mutase Glf 0.0688 0.4504 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0251 0.1481 0.1481
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.2184 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0251 0.1481 0.1481
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0251 0.1481 0.1481
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0251 0.1481 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0251 0.1481 0.1481
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0251 0.1481 0.1481
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0251 0.1481 0.1481
Schistosoma mansoni sodium/chloride dependent transporter 0.1481 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0251 0.1481 0.1481
Brugia malayi hypothetical protein 0.0251 0.1481 0.1481
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.0121 0.0121
Mycobacterium tuberculosis UDP-galactopyranose mutase Glf (UDP-GALP mutase) (NAD+-flavin adenine dinucleotide-requiring enzyme) 0.0688 0.4504 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.2184 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Schistosoma mansoni sodium/chloride dependent transporter 0.0251 0.1481 0.1481
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0178 0.0971 0.4446
Onchocerca volvulus 0.1481 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.0121 0.0121
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0178 0.0971 0.4446
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0055 0.0121 0.0121
Echinococcus multilocularis sodium and chloride dependent glycine 0.0251 0.1481 0.1481
Echinococcus multilocularis sodium and chloride dependent glycine 0.0251 0.1481 0.1481
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.2184 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0251 0.1481 0.1481
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0247 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 0.1481 0.1481
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0251 0.1481 0.1481
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0055 0.0121 0.0121
Echinococcus granulosus sodium and chloride dependent glycine 0.0251 0.1481 0.1481
Schistosoma mansoni sodium-dependent amino acid transporter 0.0251 0.1481 0.1481
Plasmodium falciparum amino acid transporter, putative 0.0251 0.1481 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.019 0.1058 0.1058
Treponema pallidum sodium- and chloride- dependent transporter 0.1481 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0251 0.1481 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0251 0.1481 0.1481
Echinococcus multilocularis voltage gated potassium channel 0.0055 0.0121 0.0121
Echinococcus granulosus voltage gated potassium channel 0.0055 0.0121 0.0121
Plasmodium vivax amine transporter, putative 0.0251 0.1481 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.2184 1
Loa Loa (eye worm) norepinephrine transporter 0.1481 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0055 0.0121 0.0121
Toxoplasma gondii hypothetical protein 0.0251 0.1481 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0247 0.0247
Plasmodium falciparum transporter, putative 0.0251 0.1481 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0251 0.1481 0.1481

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 0.201 uM PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439] ChEMBL. No reference
Potency (functional) = 1 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) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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