Detailed information for compound 275341

Basic information

Technical information
  • TDR Targets ID: 275341
  • Name: 123-11-5
  • MW: 136.148 | Formula: C8H8O2
  • H donors: 0 H acceptors: 1 LogP: 1.36 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C=O
  • InChi: 1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
  • InChiKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 26249-15-0
  • 4-08-00-00252 (Beilstein Handbook Reference)
  • 4-anisaldehyde
  • 4-methoxybenzaldehyde
  • 50984-52-6
  • 68894-36-0
  • 97063_FLUKA
  • A88107_ALDRICH
  • AI3-00223
  • Anisaldehyde solution
  • ANISALDEHYDE
  • Anisic aldehyde
  • Aub+ pine
  • Aubepine
  • BENZALDEHYDE,4-METHOXY MFC8 H8 O2
  • Benzaldehyde, 4-methoxy-
  • Benzaldehyde, methoxy-
  • BRN 0471382
  • C10761
  • Caswell No. 051E
  • CCRIS 821
  • Crategine
  • EINECS 204-602-6
  • EINECS 256-891-3
  • FEMA No. 2670
  • Formylanisole, p-
  • HSDB 2641
  • InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H
  • LS-2093
  • Methoxybenzaldehyde
  • NCGC00090807-01
  • NSC 5590
  • NSC5590
  • Obepin
  • p-Anisaldehyde
  • p-Anisic aldehyde
  • p-Formylanisole
  • p-Methoxybenzaldehyde (natural)
  • p-Methoxybenzaldehyde
  • SRA1_SIAL
  • ST5213373
  • W267007_ALDRICH
  • WLN: VHR DO1
  • ZINC00157146

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily A, polypeptide 6 Starlite/ChEMBL References
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Mus musculus cytochrome P450, family 2, subfamily a, polypeptide 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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 japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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
Candida albicans Mitochondrial 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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 aldehyde dehydrogenase 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
Leishmania major 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
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Leishmania infantum 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
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily A, polypeptide 6 494 aa 485 aa 32.8 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily a, polypeptide 5 494 aa 484 aa 32.6 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
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
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0.1559 0.326
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.132 0.1691
Onchocerca volvulus 0.0152 0.4205 1
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0926 0.1186
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0538 0.1126
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.2839 0.5214
Schistosoma mansoni hypothetical protein 0.0019 0.003 0.0063
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0538 0.1126
Schistosoma mansoni hypothetical protein 0.0019 0.003 0.0063
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Brugia malayi Trypsin-like protease protein 5 0.0024 0.02 0.0256
Brugia malayi Trypsin family protein 0.0024 0.02 0.0256
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1731 0.3484
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1559 0.326
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1731 0.7167
Brugia malayi Trypsin family protein 0.0024 0.02 0.0256
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.3219 0.625
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.2839 0.5214
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Loa Loa (eye worm) hypothetical protein 0.0041 0.0723 0.0926
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0165 0.4595 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0024 0.02 0.0419
Echinococcus multilocularis transmembrane protease serine 3 0.0024 0.02 0.0419
Schistosoma mansoni hypothetical protein 0.0041 0.0723 0.1511
Brugia malayi serine/threonine-protein kinase plk-2 0.0095 0.2416 0.3094
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0538 0.1126
Brugia malayi hypothetical protein 0.0024 0.02 0.0256
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0337 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.2839 0.5214
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0165 0.4595 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.4198 0.8776
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.4581 0.9576
Loa Loa (eye worm) hypothetical protein 0.0152 0.4205 0.5386
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Brugia malayi Thioredoxin reductase 0.0048 0.0926 0.1186
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1559 0.326
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0024 0.02 0.0419
Schistosoma mansoni hypothetical protein 0.0171 0.4784 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2416 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0095 0.2416 0.5533
Brugia malayi jmjC domain containing protein 0.0068 0.1559 0.1997
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.1367 0.1752
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Brugia malayi glutathione reductase 0.0048 0.0926 0.1186
Plasmodium vivax glutathione reductase, putative 0.0048 0.0926 1
Schistosoma mansoni hypothetical protein 0.0035 0.0538 0.1126
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.003 0.0038
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Schistosoma mansoni hypothetical protein 0.0024 0.02 0.0419
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.3219 0.625
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0723 0.0926
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0165 0.4595 1
Mycobacterium tuberculosis Probable reductase 0.0109 0.2839 0.5214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.3219 0.625
Loa Loa (eye worm) trypsin family protein 0.0024 0.02 0.0256
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0095 0.2416 0.3094
Brugia malayi follicle stimulating hormone receptor 0.0267 0.7807 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.1507 0.315
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1731 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.1507 0.315
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.1507 0.6238
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1731 0.3619
Brugia malayi Trypsin family protein 0.0024 0.02 0.0256
Brugia malayi Trypsin family protein 0.0024 0.02 0.0256
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Brugia malayi hypothetical protein 0.0152 0.4205 0.5386
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0095 0.2416 0.505
Echinococcus granulosus geminin 0.0171 0.4784 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.003 0.0038
Echinococcus granulosus GPCR family 2 0.0019 0.003 0.0063
Trypanosoma brucei trypanothione reductase 0.0048 0.0926 0.3834
Toxoplasma gondii thioredoxin reductase 0.0048 0.0926 0.5349
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1559 0.1997
Treponema pallidum fructose-bisphosphate aldolase 0.0337 1 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.003 0.0063
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0024 0.02 0.0256
Echinococcus granulosus enteropeptidase 0.0024 0.02 0.0419
Schistosoma mansoni jumonji domain containing protein 0.0068 0.1559 0.326
Schistosoma mansoni hypothetical protein 0.0019 0.003 0.0063
Loa Loa (eye worm) hypothetical protein 0.0019 0.003 0.0038
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1731 0.3484
Entamoeba histolytica serine/threonine protein kinase, putative 0.0095 0.2416 0.1984
Leishmania major trypanothione reductase 0.0048 0.0926 0.3834
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.1507 0.1583
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0.1559 0.326
Trypanosoma brucei polo-like protein kinase 0.0095 0.2416 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1731 0.3619
Plasmodium falciparum glutathione reductase 0.0048 0.0926 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.132 0.1691
Giardia lamblia Fructose-bisphosphate aldolase 0.0337 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0024 0.02 0.0419
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Echinococcus granulosus transmembrane protease serine 3 0.0024 0.02 0.0419
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.3219 0.2165
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0926 0.3834
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0926 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.003 0.0063
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Brugia malayi jmjC domain containing protein 0.0068 0.1559 0.1997
Schistosoma mansoni kinase 0.0048 0.0949 0.1984
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0024 0.02 0.0419
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Brugia malayi hypothetical protein 0.0035 0.0538 0.069
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.003 0.0063
Schistosoma mansoni hypothetical protein 0.006 0.1303 0.2723
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.003 0.0063
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1731 0.3619
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.1507 0.2974
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Schistosoma mansoni serine/threonine protein kinase 0.0095 0.2416 0.505
Schistosoma mansoni hypothetical protein 0.0024 0.02 0.0419
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.2839 0.5214
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0926 0.1936
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.1507 0.193
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0926 0.1936
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Schistosoma mansoni hypothetical protein 0.0019 0.003 0.0063
Trypanosoma cruzi polo-like protein kinase, putative 0.0095 0.2416 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0095 0.2416 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.4581 0.9576
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1731 0.2195
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0024 0.02 0.0419
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Loa Loa (eye worm) hypothetical protein 0.006 0.132 0.1691
Echinococcus granulosus Mastin 0.0024 0.02 0.0419
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1731 0.3484
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0024 0.02 0.0419
Echinococcus multilocularis Mastin 0.0024 0.02 0.0419
Loa Loa (eye worm) glutathione reductase 0.0048 0.0926 0.1186
Schistosoma mansoni hypothetical protein 0.0171 0.4784 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.003 0.0063
Echinococcus multilocularis geminin 0.0171 0.4784 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.1507 0.2974
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.132 0.1691
Brugia malayi Latrophilin receptor protein 2 0.0019 0.003 0.0038
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.4198 0.8776
Schistosoma mansoni hypothetical protein 0.0152 0.4198 0.8776
Loa Loa (eye worm) hypothetical protein 0.0024 0.02 0.0256
Trichomonas vaginalis CAMK family protein kinase 0.0095 0.2416 0.1657
Schistosoma mansoni cercarial elastase (S01 family) 0.0024 0.02 0.0419
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0095 0.2416 0.505
Plasmodium falciparum thioredoxin reductase 0.0048 0.0926 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.4581 0.9576
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.1507 0.315
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0024 0.02 0.0419
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0267 0.7807 1
Echinococcus multilocularis enteropeptidase 0.0024 0.02 0.0419
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.1559 0.326
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.2839 0.5214
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1731 0.3619
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.1559 0.326
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0337 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 48.59 % Estrogenic activity at ERalpha in human MVLN cells at 100 ug/mL after 24 hrs by luciferase reporter gene assay relative to E2 ChEMBL. 22137340
Activity (binding) = 74.21 % Estrogenic activity at ERalpha in human MVLN cells at 20 ug/mL after 24 hrs by luciferase reporter gene assay relative to E2 ChEMBL. 22137340
IC50 (binding) = 1.9 mmol/L Inhibition of pieris rapae Phenoloxidase ChEMBL. 17258462
IC50 (ADMET) = 5.15 uM Inhibitory concentration against human cytochrome P450 2A6 ChEMBL. 15658857
IC50 (ADMET) = 5.15 uM Inhibitory concentration against human cytochrome P450 2A6 ChEMBL. 15658857
IC50 (ADMET) = 5.23 uM Inhibitory concentration against mouse cytochrome P450 2A5 ChEMBL. 15658857
IC50 (ADMET) = 5.23 uM Inhibitory concentration against mouse cytochrome P450 2A5 ChEMBL. 15658857
IC50 (ADMET) = 270 uM Inhibitory concentration against recombinant human cytochrome P450 1A2 ChEMBL. 15916432
IC50 (ADMET) = 270 uM Inhibitory concentration against recombinant human cytochrome P450 1A2 ChEMBL. 15916432
IC50 (binding) = 320 uM Inhibitory activity of the compound was evaluated against the oxidation of L-3,4-dihydroxyphenylalanine (L-DOPA) catalyzed by mushroom tyrosinase ChEMBL. 14741268
IC50 (binding) = 320 uM Inhibitory activity of the compound was evaluated against the oxidation of L-3,4-dihydroxyphenylalanine (L-DOPA) catalyzed by mushroom tyrosinase ChEMBL. 14741268
IC50 (binding) > 1000 uM Inhibitory activity against SSADH ChEMBL. 16290145
IC50 (binding) > 1000 uM Inhibitory activity against GABAT ChEMBL. 16290145
IC50 (binding) > 1000 uM Inhibitory activity against SSADH ChEMBL. 16290145
IC50 (binding) > 1000 uM Inhibitory activity against GABAT ChEMBL. 16290145
Inhibition (binding) Inhibition of human MPO LITERATURE. 28197313
Log IC50 (binding) = 2.72 Inhibition of pieris rapae Phenoloxidase ChEMBL. 17258462
MIC (functional) = 3.67 mM Antimicrobial activity against Candida albicans MTCC 3017 assessed as growth inhibition after 24 hr by broth microdilution method ChEMBL. No reference
MIC (functional) = 14.69 mM Antimicrobial activity against Escherichia coli MTCC 43 assessed as growth inhibition after 24 hr by broth microdilution method ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of androgen receptor signaling. (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

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

7 literature references were collected for this gene.

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