Detailed information for compound 1308200

Basic information

Technical information
  • TDR Targets ID: 1308200
  • Name: N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluor ophenyl)-N'-(1,3-thiazol-2-yl)butanediamide
  • MW: 406.474 | Formula: C19H23FN4O3S
  • H donors: 2 H acceptors: 4 LogP: 1.82 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nccs1)CCC(=O)N(c1ccc(cc1)F)CC(=O)NC(C)(C)C
  • InChi: 1S/C19H23FN4O3S/c1-19(2,3)23-16(26)12-24(14-6-4-13(20)5-7-14)17(27)9-8-15(25)22-18-21-10-11-28-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)(H,21,22,25)
  • InChiKey: PUHQMWXABCZWJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(tert-butylamino)-2-oxo-ethyl]-N-(4-fluorophenyl)-N'-thiazol-2-yl-butanediamide
  • N-[2-(tert-butylamino)-2-oxoethyl]-N-(4-fluorophenyl)-N'-(2-thiazolyl)butanediamide
  • N-[2-(tert-butylamino)-2-keto-ethyl]-N-(4-fluorophenyl)-N'-thiazol-2-yl-succinamide
  • N-[2-(tert-butylamino)-2-oxo-ethyl]-N-(4-fluorophenyl)-N'-(1,3-thiazol-2-yl)butanediamide
  • ASN 05395338
  • N-(tert-Butylcarbamoyl-methyl)-N-(4-fluoro-phenyl)-N'-thiazol-2-yl-succinamide
  • ZINC04848365

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0097 0.014 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0046 0.0046
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0052 0.0137
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.006 0.0075 0.5343
Mycobacterium leprae Possible lipase LipU 0.0097 0.014 0.7107
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0046 0.0046
Plasmodium vivax glutathione reductase, putative 0.0047 0.0052 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.0157 0.269
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Loa Loa (eye worm) ammd protein 0.0097 0.014 0.014
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Mycobacterium ulcerans esterase/lipase 0.0097 0.014 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0027 0.0027
Loa Loa (eye worm) RNA binding protein 0.0062 0.0079 0.0079
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0097 0.014 0.014
Onchocerca volvulus 0.005 0.0058 0.4173
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.0157 0.269
Mycobacterium tuberculosis Probable reductase 0.0107 0.0157 0.269
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0046 0.3309
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.0178 0.3197
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0093 0.2306
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Trichomonas vaginalis Esterase, putative 0.0097 0.014 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0037 0.0037
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.0157 0.269
Leishmania major hypothetical protein, conserved 0.003 0.0023 0.1671
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.0085 0.6055
Loa Loa (eye worm) hypothetical protein 0.0043 0.0046 0.0046
Leishmania major hypothetical protein, conserved 0.0043 0.0046 0.3309
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.5711 1 1
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0097 0.014 0.2272
Brugia malayi TAR-binding protein 0.0062 0.0079 0.1957
Brugia malayi hypothetical protein 0.003 0.0023 0.0579
Leishmania major cathepsin L-like protease 0.0065 0.0085 0.6055
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0079 0.0079
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.5711 1 1
Mycobacterium ulcerans lipase LipU 0.0097 0.014 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0097 0.014 1
Loa Loa (eye worm) glutathione reductase 0.0047 0.0052 0.0052
Echinococcus multilocularis tumor protein p63 0.0344 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0043 0.0046 0.0046
Leishmania major trypanothione reductase 0.0047 0.0052 0.3713
Trypanosoma cruzi major cysteine proteinase, putative 0.0051 0.006 0.4298
Toxoplasma gondii ABC1 family protein 0.0043 0.0046 0.3309
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0097 0.014 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0046 0.1148
Onchocerca volvulus 0.0043 0.0046 0.3309
Loa Loa (eye worm) hypothetical protein 0.0043 0.0046 0.0046
Plasmodium falciparum glutathione reductase 0.0047 0.0052 1
Mycobacterium tuberculosis Probable esterase LipO 0.0097 0.014 0.2272
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0052 0.0052
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.0178 0.3197
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.0157 0.269
Entamoeba histolytica hypothetical protein 0.0038 0.0037 1
Mycobacterium tuberculosis Probable lipase LipH 0.0097 0.014 0.2272
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0052 0.3713
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0027 0.0027
Mycobacterium ulcerans lipase LipH 0.0097 0.014 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0046 0.0046
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.0085 0.6055
Brugia malayi hypothetical protein 0.0038 0.0037 0.0929
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0046 0.3309
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0079 0.0079
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0097 0.014 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Loa Loa (eye worm) hypothetical protein 0.005 0.0058 0.0058
Trypanosoma brucei trypanothione reductase 0.0047 0.0052 0.2452
Brugia malayi MH2 domain containing protein 0.0247 0.0403 1
Schistosoma mansoni hypothetical protein 0.0032 0.0027 0.0027
Plasmodium falciparum thioredoxin reductase 0.0047 0.0052 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0079 0.0079
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0043 0.0046 0.0046
Loa Loa (eye worm) aryl-acylamidase 0.0097 0.014 0.014
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0097 0.014 1
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0097 0.014 0.2272
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0046 0.3309
Loa Loa (eye worm) hypothetical protein 0.0032 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0032 0.0027 0.0027
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.0403 0.0403
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0058 0.0058
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0097 0.014 0.2272
Schistosoma mansoni hypothetical protein 0.0032 0.0027 0.0027
Brugia malayi glutathione reductase 0.0047 0.0052 0.1288
Loa Loa (eye worm) hypothetical protein 0.0043 0.0046 0.0046
Trypanosoma cruzi cysteine peptidase, putative 0.0065 0.0085 0.6055
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0458 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.0157 0.269
Echinococcus multilocularis geminin 0.0205 0.0329 0.0329
Brugia malayi aryl-acylamidase 0.0097 0.014 0.3468
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0023 0.45
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0079 0.0079
Echinococcus granulosus geminin 0.0205 0.0329 0.0329
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0079 0.1957
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0097 0.014 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.007 0.0093 0.0093
Leishmania major ecotin, putative 0.0097 0.014 1
Mycobacterium tuberculosis Possible esterase LipW 0.0097 0.014 0.2272
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0097 0.014 1
Mycobacterium ulcerans membrane-bound esterase LipM 0.0097 0.014 1
Brugia malayi Thioredoxin reductase 0.0047 0.0052 0.1288
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.015 0.015
Mycobacterium tuberculosis Possible lipase LipU 0.0097 0.014 0.2272
Leishmania major cathepsin L-like protease 0.0065 0.0085 0.6055
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0097 0.014 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0079 0.0079
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0079 0.0079
Brugia malayi beta-lactamase 0.0043 0.0046 0.1148
Echinococcus granulosus GPCR family 2 0.0032 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0205 0.0329 0.0329
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0023 0.45
Trichomonas vaginalis Esterase, putative 0.0097 0.014 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0046 0.3309
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0023 0.1671
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0097 0.014 0.2272
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0046 0.3309
Onchocerca volvulus 0.0097 0.014 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.5711 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0038 0.0037 0.0037
Echinococcus granulosus tar DNA binding protein 0.0062 0.0079 0.0079
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0097 0.014 0.2272
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Mycobacterium ulcerans carboxylesterase LipQ 0.0097 0.014 1
Mycobacterium ulcerans esterase LipO 0.0097 0.014 1
Entamoeba histolytica hypothetical protein 0.0038 0.0037 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0027 0.0027
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0027 0.0666
Echinococcus granulosus tumor protein p63 0.0344 0.0574 0.0574
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0046 0.8913
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0052 0.0052
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0037 0.0037
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.0157 0.8413
Loa Loa (eye worm) hypothetical protein 0.007 0.0093 0.0093
Entamoeba histolytica hypothetical protein 0.0038 0.0037 1
Brugia malayi RNA binding protein 0.0062 0.0079 0.1957
Loa Loa (eye worm) beta-lactamase 0.0043 0.0046 0.0046
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0097 0.014 0.2272
Loa Loa (eye worm) hypothetical protein 0.0102 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.003 0.0023 0.0023
Mycobacterium tuberculosis Probable esterase LipC 0.0097 0.014 0.2272
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Schistosoma mansoni hypothetical protein 0.0205 0.0329 0.0329
Brugia malayi beta-lactamase family protein 0.0043 0.0046 0.1148
Mycobacterium ulcerans hypothetical protein 0.0097 0.014 1
Mycobacterium ulcerans esterase LipW 0.0097 0.014 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0046 0.3309
Leishmania major cathepsin L-like protease 0.0065 0.0085 0.6055
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0052 1
Brugia malayi beta-lactamase family protein 0.0043 0.0046 0.1148
Leishmania major hypothetical protein, conserved 0.0097 0.014 1
Brugia malayi hypothetical protein 0.002 0.0004 0.0109
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.0178 0.3197
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.015 0.3719
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0023 0.45
Schistosoma mansoni hypothetical protein 0.0032 0.0027 0.0027
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Mycobacterium tuberculosis Probable esterase LipM 0.0097 0.014 0.2272
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0097 0.014 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0046 0.3309
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0023 0.1671
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0046 0.0046
Entamoeba histolytica hypothetical protein 0.0038 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.5711 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0046 0.0046
Trichomonas vaginalis Esterase, putative 0.0097 0.014 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.0178 1
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.0403 0.0403
Echinococcus multilocularis GPCR, family 2 0.0032 0.0027 0.0027
Trypanosoma cruzi cruzipain precursor, putative 0.0065 0.0085 0.6055
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0037 0.0037
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0023 0.1671
Mycobacterium ulcerans esterase LipC 0.0097 0.014 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0079 0.0079
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0046 0.0046
Toxoplasma gondii thioredoxin reductase 0.0047 0.0052 0.3713
Mycobacterium ulcerans lipase LipI 0.0097 0.014 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0027 0.0666
Echinococcus multilocularis hormone sensitive lipase 0.5711 1 1
Onchocerca volvulus 0.0043 0.0046 0.3309
Mycobacterium ulcerans lipase/esterase LipN 0.0097 0.014 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Onchocerca volvulus 0.0043 0.0046 0.3309
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.015 0.3719
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0065 0.0085 0.5264
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.014 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0046 0.1967
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0079 0.0079
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0046 0.3309
Mycobacterium ulcerans lipase LipU 0.0097 0.014 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 8.4368 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 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

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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