Detailed information for compound 1572352

Basic information

Technical information
  • TDR Targets ID: 1572352
  • Name: 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-b enzothiazol-3-yl]acetic acid
  • MW: 413.546 | Formula: C21H32FNO4S
  • H donors: 1 H acceptors: 4 LogP: 5.86 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCN1[C@@H](CC(=O)O)c2c(S1(=O)=O)ccc(c2)F
  • InChi: 1S/C21H32FNO4S/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(16-21(24)25)18-15-17(22)12-13-20(18)28(23,26)27/h12-13,15,19H,2-11,14,16H2,1H3,(H,24,25)/t19-/m0/s1
  • InChiKey: GRHBHZZFPXTTBH-IBGZPJMESA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(3S)-5-fluoro-1,1-diketo-2-lauryl-3H-1,2-benzothiazol-3-yl]acetic acid
  • 2-[(3S)-2-dodecyl-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-3-yl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Herpes simplex virus (type 1 / strain 17) Alpha trans-inducing protein (VP16) Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 2, group E, member 3 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135311 All targets in OG5_135311
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi photoreceptor-specific nuclear receptor Get druggable targets OG5_135311 All targets in OG5_135311
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Brugia malayi Nuclear hormone receptor family member nhr-49 nuclear receptor subfamily 2, group E, member 3 410 aa 384 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi flavodoxin family protein 0.0023 0.0369 0.0367
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 0.1652 0.2445
Schistosoma mansoni cytochrome P450 reductase 0.0059 0.1652 0.2445
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.1652 0.4689
Schistosoma mansoni diflavin oxidoreductase 0.0029 0.0605 0.0894
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.1149 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.1652 0.4689
Brugia malayi FAD binding domain containing protein 0.0037 0.0857 0.0855
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0422 0.172
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0101 0.3106 0.46
Leishmania major fructose-1,6-bisphosphate aldolase 0.0101 0.3106 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0422 0.1094
Leishmania major cytochrome P450 reductase, putative 0.0053 0.1416 0.3825
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.0559 0.4861
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0693 0.306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.0693 0.306
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.1149 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0101 0.3106 0.3105
Echinococcus multilocularis methionine synthase reductase 0.0037 0.0857 0.1267
Leishmania major p450 reductase, putative 0.0059 0.1652 0.4689
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.0693 0.481
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0101 0.3106 0.46
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0605 0.1662
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.0693 0.1957
Loa Loa (eye worm) fatty acid synthase 0.003 0.0614 0.0612
Loa Loa (eye worm) hypothetical protein 0.0059 0.1652 0.1651
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.1474 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.1572 0.1571
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.0596 0.5182
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0101 0.3106 1
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0369 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.1345 0.1343
Loa Loa (eye worm) hypothetical protein 0.0297 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0369 0.5
Brugia malayi fructose-bisphosphate aldolase 1 0.0101 0.3106 0.3105
Plasmodium vivax flavodoxin domain containing protein 0.0053 0.1416 0.3825
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.0324 0.0726
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.0628 0.4065
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.0628 0.4065
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.0857 0.0855
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.0857 0.1267
Trichomonas vaginalis sulfite reductase, putative 0.0059 0.1652 1
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0101 0.3106 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0628 0.2586
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.0559 0.0557
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 0.1652 0.2445
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0436 0.3792
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0101 0.3106 0.46
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.0693 0.6033
Brugia malayi AMP-binding enzyme family protein 0.0028 0.0559 0.0557
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.0628 0.5463
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0101 0.3106 0.3105
Giardia lamblia Nitric oxide synthase, inducible 0.0053 0.1416 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.0628 0.0626
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0101 0.3106 0.46
Treponema pallidum flavodoxin 0.0023 0.0369 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0369 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.0596 0.5182
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.1652 0.4689
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.0693 0.481
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0628 0.5463
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 0.1652 0.4689
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0101 0.3106 0.46
Trypanosoma cruzi p450 reductase, putative 0.0059 0.1652 0.4689
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0101 0.3106 1
Brugia malayi FAD binding domain containing protein 0.0059 0.1652 0.1651
Loa Loa (eye worm) hypothetical protein 0.0017 0.0164 0.0163
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.1149 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.1652 0.4689
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0331 0.288
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0101 0.3106 1
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0101 0.3106 0.46
Plasmodium falciparum fructose-bisphosphate aldolase 0.0101 0.3106 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0101 0.3106 0.3105
Schistosoma mansoni hypothetical protein 0.0205 0.6751 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.1149 0.6361
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0605 0.1662
Chlamydia trachomatis sulfite reductase 0.0037 0.0857 0.5
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0101 0.3106 0.46
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0628 0.2586
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0101 0.3106 1
Onchocerca volvulus 0.0052 0.1409 0.9555
Brugia malayi flavodoxin family protein 0.0059 0.1652 0.1651
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.0693 0.6033
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0173 0.1505
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0101 0.3106 1
Mycobacterium ulcerans thioesterase 0.0025 0.0452 0.1313
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 0.1652 0.4689
Giardia lamblia Hypothetical protein 0.0053 0.1416 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.0628 0.2586
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0101 0.3106 0.46
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.0693 0.6033
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0258 0.0504
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0101 0.3106 0.46
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0452 0.2064
Mycobacterium ulcerans polyketide synthase 0.0032 0.0693 0.306
Schistosoma mansoni hypothetical protein 0.0205 0.6751 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 0.1652 0.2445
Loa Loa (eye worm) flavodoxin family protein 0.0023 0.0369 0.0367
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0452 0.1313
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0101 0.3106 1
Echinococcus granulosus methionine synthase reductase 0.0037 0.0857 0.1267
Onchocerca volvulus 0.0028 0.0559 0.3783
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 0.1652 0.4689
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 0.1652 0.4689
Loa Loa (eye worm) acyl carrier protein 0.0014 0.0058 0.0057
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0101 0.3106 0.46
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 0.1652 0.4689
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 0.1652 1
Plasmodium falciparum nitric oxide synthase, putative 0.0059 0.1652 0.4689
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0369 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0452 0.3934
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.0628 0.2586
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0621 0.0917
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0422 0.1094
Entamoeba histolytica type A flavoprotein, putative 0.0023 0.0369 0.5
Mycobacterium ulcerans polyketide synthase 0.003 0.0628 0.2586
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.0628 0.5463
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 0.1652 0.2445
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 0.1652 0.1651
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0053 0.1416 0.8159
Echinococcus multilocularis geminin 0.0205 0.6751 1
Echinococcus granulosus geminin 0.0205 0.6751 1
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0101 0.3106 1
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0101 0.3106 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.0693 0.481

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 2.62 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 2.83 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.281 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 8.509 uM PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0517 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) 19.9526 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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