TDR Targets

Basic information

Technical information

TDR Targets ID: 512526
Name: 2-[1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan- 2-yl]-1,3-dioxoisoindole-5-carboxylic acid
MW: 355.298 | Formula: C18H13NO7
H donors: 3 H acceptors: 7 LogP: 1.66 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)CC(N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O
InChi: 1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)
InChiKey: QISJEFYTLZTWIQ-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-[2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-1,3-dioxo-isoindoline-5-carboxylic acid
2-[2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]-1,3-dioxo-5-isoindolinecarboxylic acid
2-[1-hydroxy-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1,3-dioxo-isoindole-5-carboxylic acid
2-[2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]-1,3-diketo-isoindoline-5-carboxylic acid
2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
MLS000085082
SMR000019628
EU-0013960

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucosidase, beta, acid	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Onchocerca volvulus	Glucosylceramidase homolog	Get druggable targets OG5_129423	All targets in OG5_129423
Trichomonas vaginalis	glucosylceramidase, putative	Get druggable targets OG5_129423	All targets in OG5_129423
Brugia malayi	O-Glycosyl hydrolase family 30 protein	Get druggable targets OG5_129423	All targets in OG5_129423

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 D, polypeptide 6	497 aa	425 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0067	0.017	0.6539
Echinococcus multilocularis	expressed protein	0.0078	0.0232	0.1149
Brugia malayi	GH02984p	0.0342	0.1752	0.1752
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0232	0.0232
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1382	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0205	0.0961	0.0961
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0078	0.0232	0.3357
Brugia malayi	hypothetical protein	0.0158	0.0692	0.0692
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.008	0.0242	0.1196
Onchocerca volvulus		0.0078	0.0232	0.0232
Echinococcus multilocularis	geminin	0.0355	0.1824	0.9025
Brugia malayi	beta-lactamase	0.0043	0.0033	0.0033
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.008	0.0242	0.4159
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0033	0.0164
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0078	0.0232	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0062	0.0062
Onchocerca volvulus		0.0158	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0033	0.0033
Schistosoma mansoni	hypothetical protein	0.0049	0.0062	0.0341
Toxoplasma gondii	aldehyde dehydrogenase	0.0131	0.0535	0.7727
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0067	0.017	0.1011
Echinococcus granulosus	transcription factor Dp 1	0.0046	0.0048	0.024
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	0.2071
Echinococcus granulosus	geminin	0.0355	0.1824	0.9025
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0078	0.0232	0.0232
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0033	0.0033
Toxoplasma gondii	protease inhibitor PI2	0.0078	0.0232	0.3357
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.1024	0.6415
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0042	0.0042
Schistosoma mansoni	hypothetical protein	0.0049	0.0062	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0386	0.0386
Brugia malayi	sodium-independent organic anion transporter family protein	0.0158	0.0692	0.0692
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	0.0242	0.3167
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0067	0.017	0.0839
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0078	0.0232	0.3357
Onchocerca volvulus		0.0158	0.0692	0.0692
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0062	0.0062
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0049	0.0062	0.0308
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	0.0242	0.3167
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0078	0.0232	0.3357
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0232	0.0232
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0342	0.1752	0.1752
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	0.6539
Toxoplasma gondii	ABC1 family protein	0.0043	0.0033	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0033	0.0033
Brugia malayi	hypothetical protein	0.0158	0.0692	0.0692
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0062	0.0062
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0078	0.0232	0.0232
Echinococcus granulosus	expressed protein	0.0389	0.2021	1
Echinococcus multilocularis	high affinity choline transporter 1	0.0342	0.1752	0.8665
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0232	0.0232
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0131	0.0535	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0158	0.0692	0.0692
Onchocerca volvulus		0.0158	0.0692	0.0692
Schistosoma mansoni	lozenge	0.0058	0.0116	0.0636
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0078	0.0232	0.0232
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Echinococcus granulosus	GPCR family 2	0.0049	0.0062	0.0308
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.008	0.0242	0.1196
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0062	0.0308
Toxoplasma gondii	transporter, major facilitator family protein	0.0158	0.0692	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.0535	1
Echinococcus multilocularis	agrin	0.0078	0.0232	0.1149
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0042	0.0207
Schistosoma mansoni	hypothetical protein	0.0049	0.0062	0.0341
Schistosoma mansoni	hypothetical protein	0.0105	0.0386	0.2118
Schistosoma mansoni	agrin	0.0078	0.0232	0.1273
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0158	0.0692	0.3423
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0042	0.023
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0232	0.0232
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0131	0.0535	0.2645
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0062	0.0308
Schistosoma mansoni	follistatin	0.0078	0.0232	0.1273
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0033	0.0182
Loa Loa (eye worm)	runx1	0.0058	0.0116	0.0116
Treponema pallidum	ribonucleotide-diphosphate reductase subunit beta	0.0067	0.017	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.0535	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0131	0.0535	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0033	0.0033
Trypanosoma cruzi	MFS transporter, putative	0.0158	0.0692	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0062	0.0341
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Onchocerca volvulus		0.0043	0.0033	0.0033
Brugia malayi	SPARC precursor	0.0078	0.0232	0.0232
Echinococcus granulosus	agrin	0.0078	0.0232	0.1149
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0158	0.0692	0.3423
Schistosoma mansoni	high-affinity choline transporter	0.0342	0.1752	0.9601
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	0.272
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	0.272
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0067	0.017	0.6539
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0042	0.0207
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0131	0.0535	0.2645
Schistosoma mansoni	aldehyde dehydrogenase	0.0131	0.0535	0.2931
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Brugia malayi	ribonucleotide reductase 2	0.0067	0.017	0.017
Brugia malayi	secreted modular calcium-binding protein 1	0.0078	0.0232	0.0232
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.008	0.0242	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0033	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Echinococcus granulosus	follistatin	0.0078	0.0232	0.1149
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0067	0.017	0.017
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0131	0.0535	0.3718
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0033	0.0033
Loa Loa (eye worm)	agrin synaptic family protein	0.0078	0.0232	0.0232
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0158	0.0692	0.0692
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0033	0.0182
Schistosoma mansoni	organic anion transporter	0.0158	0.0692	0.3792
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0312	0.1578	0.1578
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0049	0.0062	0.0308
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.1578	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0131	0.0535	0.2931
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0692	0.0692
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0153	0.0666	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0692	0.0692
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0312	0.1578	0.1578
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.1578	1
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0062	0.0062
Onchocerca volvulus		0.0158	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0666	0.0666
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0042	0.023
Loa Loa (eye worm)	hypothetical protein	0.1775	1	1
Onchocerca volvulus		0.0158	0.0692	0.0692
Echinococcus multilocularis	Protein lozenge	0.0058	0.0116	0.0574
Brugia malayi	beta-lactamase family protein	0.0043	0.0033	0.0033
Echinococcus multilocularis	transcription factor Dp 1	0.0046	0.0048	0.024
Onchocerca volvulus		0.0461	0.2439	0.2439
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0067	0.017	0.0839
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	0.5
Onchocerca volvulus	Putative organic anion transporter	0.0158	0.0692	0.0692
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0692	0.0692
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0153	0.0666	0.0666
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0153	0.0666	0.0666
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0067	0.017	0.1011
Echinococcus multilocularis	follistatin	0.0078	0.0232	0.1149
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.1578	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0158	0.0692	0.0692
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0042	0.0042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0042	0.023
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0033	0.0164
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	0.2071
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0033	0.0033
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0067	0.017	0.6539
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0158	0.0692	0.3423
Brugia malayi	latrophilin 2 splice variant baaae	0.0105	0.0386	0.0386
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit beta	0.0067	0.017	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0042	0.0207
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.008	0.0242	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.1578	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.1578	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0033	0.5
Schistosoma mansoni	hypothetical protein	0.0355	0.1824	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0216	0.1024	0.6415
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit beta	0.0067	0.017	0.5
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.0078	0.0232	0.0232
Onchocerca volvulus	Putative organic anion transporter	0.0158	0.0692	0.0692
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.008	0.0242	0.0242
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Loa Loa (eye worm)	hypothetical protein	0.0461	0.2439	0.2439
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0158	0.0692	0.3423
Schistosoma mansoni	organic anion transporter	0.0158	0.0692	0.3792
Brugia malayi	hypothetical protein	0.0461	0.2439	0.2439
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.008	0.0242	0.0242
Trichomonas vaginalis	glucosylceramidase, putative	0.0312	0.1578	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Trichomonas vaginalis	glucosylceramidase, putative	0.0205	0.0961	0.6004
Onchocerca volvulus		0.0043	0.0033	0.0033
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.008	0.0242	0.1325
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0042	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0692	0.0692
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0067	0.017	0.245
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0062	0.0308
Onchocerca volvulus		0.0043	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0461	0.2439	0.2439
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0692	0.0692
Echinococcus multilocularis	expressed protein	0.0389	0.2021	1
Onchocerca volvulus	Putative organic anion transporter	0.1775	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0033	0.0033
Echinococcus granulosus	high affinity choline transporter 1	0.0342	0.1752	0.8665
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0078	0.0232	0.3357
Schistosoma mansoni	hypothetical protein	0.0355	0.1824	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0067	0.017	0.0929
Plasmodium vivax	ribonucleoside-diphosphate reductase small chain, putative	0.0067	0.017	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 0.01 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
IC50 (binding)	0	Inhibition of chymotrypsin (unknown origin) in presence of 0.1% Triton X-100	ChEMBL.	18333608
IC50 (binding)	> 10 mM	Inhibition of chymotrypsin (unknown origin)	ChEMBL.	18333608
IC50 (binding)	> 10 mM	Inhibition of cruzain (unknown origin)	ChEMBL.	18333608
IC50 (binding)	> 10 mM	Inhibition of cruzain (unknown origin) in presence of 0.01% Triton X-100	ChEMBL.	18333608
IC50 (binding)	> 10 mM	Inhibition of cruzain (unknown origin)	ChEMBL.	18333608
IC50 (binding)	> 10 mM	Inhibition of cruzain (unknown origin) in presence of 0.01% Triton X-100	ChEMBL.	18333608
IC50 (binding)	= 210 uM	Inhibition of	ChEMBL.	18333608
Ki (binding)	= 140 uM	Inhibition of beta-lactamase AmpC (unknown origin)	ChEMBL.	18333608
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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

ChEMBL: CHEMBL258538
PubChem: 3239413

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 512526