TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.88 | Formula: C27H17ClFNO4
H donors: 1 H acceptors: 3 LogP: 5.59 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1cccc(c1)CN1c2ccccc2/C(=C\c2ccc(o2)c2ccc(c(c2)Cl)F)/C1=O
InChi: 1S/C27H17ClFNO4/c28-22-13-17(8-10-23(22)29)25-11-9-19(34-25)14-21-20-6-1-2-7-24(20)30(26(21)31)15-16-4-3-5-18(12-16)27(32)33/h1-14H,15H2,(H,32,33)/b21-14+
InChiKey: IRGLJOMTFFOSAQ-KGENOOAVSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein kinase, AMP-activated, gamma 1 non-catalytic subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	glucose repression	Get druggable targets OG5_128342	All targets in OG5_128342
Schistosoma japonicum	5'-AMP-activated protein kinase subunit gamma-2, putative	Get druggable targets OG5_128342	All targets in OG5_128342
Loa Loa (eye worm)	loechrig isoform VII	Get druggable targets OG5_128342	All targets in OG5_128342
Schistosoma mansoni	protein kinase subunit gamma	Get druggable targets OG5_128342	All targets in OG5_128342
Brugia malayi	loechrig isoform VII	Get druggable targets OG5_128342	All targets in OG5_128342
Schistosoma japonicum	ko:K07200 5'-AMP-activated protein kinase, regulatory gamma subunit, putative	Get druggable targets OG5_128342	All targets in OG5_128342
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	Get druggable targets OG5_128342	All targets in OG5_128342
Candida albicans	corresponds to C-terminus of S. cerevisiae SNF4 and allelic CaP19.13191	Get druggable targets OG5_128342	All targets in OG5_128342
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	Get druggable targets OG5_128342	All targets in OG5_128342
Giardia lamblia	5-AMP-activated protein kinase, gamma-1 subunit	Get druggable targets OG5_128342	All targets in OG5_128342
Candida albicans	release from glucose repression, invertase expression	Get druggable targets OG5_128342	All targets in OG5_128342
Echinococcus granulosus	5' AMP activated protein kinase subunit gamma	Get druggable targets OG5_128342	All targets in OG5_128342

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	CBS domain containing protein	protein kinase, AMP-activated, gamma 1 non-catalytic subunit	340 aa	312 aa	23.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	loechrig isoform VII	0.0136	0.3763	0.3763
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.2316	0.2316
Echinococcus granulosus	5' AMP activated protein kinase subunit gamma	0.0136	0.3763	0.3763
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.083	0.083
Loa Loa (eye worm)	acetylcholinesterase 1	0.0314	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Onchocerca volvulus		0.0053	0.083	0.3585
Schistosoma mansoni	protein kinase subunit gamma	0.0136	0.3763	0.3763
Brugia malayi	jmjC domain containing protein	0.0096	0.2353	0.2353
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0053	0.083	0.5
Brugia malayi	loechrig isoform VII	0.0136	0.3763	0.3763
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.2316	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.083	0.083
Echinococcus granulosus	para nitrobenzyl esterase	0.0053	0.083	0.083
Onchocerca volvulus		0.0053	0.083	0.3585
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.2316	0.2316
Echinococcus granulosus	acetylcholinesterase	0.0314	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0053	0.083	0.1217
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0314	1	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0218	0.0218
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.2316	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0053	0.083	0.083
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0053	0.083	0.083
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.4264	0.4264
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0218	0.0218
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.2353	0.2353
Brugia malayi	Muscleblind-like protein	0.0151	0.4264	0.4264
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0218	0.0218
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0053	0.083	0.5
Schistosoma mansoni	acetylcholinesterase	0.0053	0.083	0.083
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0053	0.083	0.083
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.2316	0.2316
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0405	0.0405
Loa Loa (eye worm)	carboxylesterase	0.0314	1	1
Echinococcus granulosus	neuroligin	0.0053	0.083	0.083
Loa Loa (eye worm)	carboxylesterase	0.0053	0.083	0.083
Plasmodium vivax	hypothetical protein, conserved	0.0029	0	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0053	0.083	0.1217
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.2316	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0053	0.083	0.5
Brugia malayi	Carboxylesterase family protein	0.0053	0.083	0.083
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0218	0.0218
Brugia malayi	hypothetical protein	0.0053	0.083	0.083
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.2316	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0053	0.083	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0053	0.083	0.083
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.2316	0.2316
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Schistosoma mansoni	kinase	0.0048	0.0669	0.0669
Echinococcus multilocularis	acetylcholinesterase	0.0314	1	1
Brugia malayi	Carboxylesterase family protein	0.0053	0.083	0.083
Trypanosoma brucei	polo-like protein kinase	0.0095	0.2316	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Giardia lamblia	5-AMP-activated protein kinase, gamma-1 subunit	0.0136	0.3763	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Loa Loa (eye worm)	hypothetical protein	0.0314	1	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.2316	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0053	0.083	0.083
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0053	0.083	0.083
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0053	0.083	0.083
Echinococcus multilocularis	neuroligin	0.0053	0.083	0.083
Echinococcus granulosus	acetylcholinesterase	0.0314	1	1
Brugia malayi	Carboxylesterase family protein	0.0314	1	1
Loa Loa (eye worm)	carboxylesterase	0.0053	0.083	0.083
Echinococcus granulosus	carboxylesterase 5A	0.0314	1	1
Giardia lamblia	Kinase, PLK	0.0095	0.2316	0.6156
Loa Loa (eye worm)	hypothetical protein	0.0151	0.4264	0.4264
Plasmodium falciparum	phd finger protein, putative	0.0029	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0314	1	1
Echinococcus granulosus	muscleblind protein	0.0151	0.4264	0.4264
Onchocerca volvulus		0.0053	0.083	0.3585
Onchocerca volvulus		0.0053	0.083	0.3585
Brugia malayi	jmjC domain containing protein	0.0036	0.0218	0.0218
Echinococcus multilocularis	carboxylesterase 5A	0.0314	1	1
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0128	0.3466	0.3466
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0	0.5
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0218	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Echinococcus multilocularis	muscleblind protein	0.0151	0.4264	0.4264
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.1657	0.1657
Onchocerca volvulus		0.0053	0.083	0.3585
Schistosoma mansoni	gliotactin	0.0053	0.083	0.083
Brugia malayi	Carboxylesterase family protein	0.0053	0.083	0.083
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.2316	0.2316
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.1101	0.1101
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0053	0.083	0.083
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.2316	1
Echinococcus multilocularis	5' AMP activated protein kinase subunit gamma	0.0136	0.3763	0.3763
Loa Loa (eye worm)	hypothetical protein	0.005	0.0739	0.0739
Brugia malayi	Carboxylesterase family protein	0.0053	0.083	0.083
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0151	0.4264	0.4264
Loa Loa (eye worm)	hypothetical protein	0.0053	0.083	0.083
Loa Loa (eye worm)	hypothetical protein	0.0314	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.2353	0.2353

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 4.8 uM	Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) after 2 hrs by scintillation proximity assay	ChEMBL.	24900695
Efficacy (binding)	= 122 %	Activation of recombinant AMPK alpha2beta1gamma1 (unknown origin) at 20 ug/mL after 2 hrs by scintillation proximity assay relative to AMP	ChEMBL.	24900695

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: CHEMBL2385952

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1781016