TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.851 | Formula: C22H19ClN2O3
H donors: 2 H acceptors: 2 LogP: 4.64 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1ccc(o1)C(=O)Nc1cc(ccc1C)C(=O)NC1CC1
InChi: 1S/C22H19ClN2O3/c1-13-2-3-15(21(26)24-17-8-9-17)12-18(13)25-22(27)20-11-10-19(28-20)14-4-6-16(23)7-5-14/h2-7,10-12,17H,8-9H2,1H3,(H,24,26)(H,25,27)
InChiKey: NGKCBCQGHGQELZ-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	mitogen-activated protein kinase 11	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	P38 map kinase family protein 2	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei gambiense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus granulosus	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania infantum	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 14	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania donovani	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Echinococcus multilocularis	mitogen activated protein kinase 11	Get druggable targets OG5_128610	All targets in OG5_128610
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610
Leishmania braziliensis	mitogen-activated protein kinase 3, putative,map kinase 3, putative	Get druggable targets OG5_128610	All targets in OG5_128610

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 11	364 aa	361 aa	33.0 %
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	nuclear hormone receptor	0.0055	0.0877	0.2427
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0214	0.0592
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0055	0.0877	0.0937
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0055	0.0877	0.0937
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0055	0.0877	0.0937
Echinococcus granulosus	FTZ F1 alpha	0.0055	0.0877	0.0937
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.3614	0.386
Loa Loa (eye worm)	hypothetical protein	0.0137	0.3667	0.3916
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0214	0.0229
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0055	0.0877	0.2427
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0055	0.0877	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Entamoeba histolytica	hypothetical protein	0.0035	0.0214	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0055	0.0877	0.2427
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0304	0.9363	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0055	0.0877	0.0937
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0055	0.0877	0.0937
Echinococcus multilocularis	FTZ F1 alpha	0.0055	0.0877	0.0937
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3614	0.386
Loa Loa (eye worm)	steroid hormone receptor	0.0055	0.0877	0.0937
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0055	0.0877	0.2427
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0055	0.0877	0.0877
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0055	0.0877	0.0877
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0055	0.0877	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Brugia malayi	Carboxylesterase family protein	0.0135	0.3614	0.3614
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0055	0.0877	0.2427
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0055	0.0877	0.0937
Brugia malayi	photoreceptor-specific nuclear receptor	0.0055	0.0877	0.0877
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0055	0.0877	0.0877
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0055	0.0877	0.0937
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0055	0.0877	0.0877
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0304	0.9363	1
Brugia malayi	nuclear receptor NHR-88	0.0055	0.0877	0.0877
Brugia malayi	nuclear hormone receptor	0.0055	0.0877	0.0877
Echinococcus granulosus	acetylcholinesterase	0.0135	0.3614	0.386
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0304	0.9363	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0055	0.0877	0.0877
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0055	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0135	0.3614	0.386
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0055	0.0877	0.0877
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0055	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0304	0.9363	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0055	0.0877	0.2427
Brugia malayi	ecdysteroid receptor	0.0055	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0055	0.0877	0.0877
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0304	0.9363	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0055	0.0877	0.0877
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Schistosoma mansoni	retinoic acid receptor RXR	0.0055	0.0877	0.2427
Brugia malayi	hypothetical protein	0.0035	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Echinococcus multilocularis	carboxylesterase 5A	0.0135	0.3614	0.386
Echinococcus multilocularis	ecdysone induced protein 78C	0.0055	0.0877	0.0937
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0055	0.0877	0.0937
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0135	0.3614	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0055	0.0877	0.0937
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0304	0.9363	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0055	0.0877	0.2427
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0055	0.0877	0.0937
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0055	0.0877	0.0937
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0055	0.0877	0.0937
Echinococcus granulosus	carboxylesterase 5A	0.0135	0.3614	0.386
Entamoeba histolytica	hypothetical protein	0.0035	0.0214	0.5
Schistosoma mansoni	hypothetical protein	0.0035	0.0214	0.0592
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0214	0.0229
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0055	0.0877	0.2427
Loa Loa (eye worm)	carboxylesterase	0.0135	0.3614	0.386
Entamoeba histolytica	hypothetical protein	0.0035	0.0214	0.5
Brugia malayi	Carboxylesterase family protein	0.0135	0.3614	0.3614
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0055	0.0877	0.0937
Schistosoma mansoni	coup transcription factor	0.0055	0.0877	0.2427
Onchocerca volvulus	Bile acid receptor homolog	0.0055	0.0877	0.5
Echinococcus granulosus	mitogen activated protein kinase 14	0.0304	0.9363	1
Echinococcus granulosus	acetylcholinesterase	0.0135	0.3614	0.386
Onchocerca volvulus		0.0055	0.0877	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0214	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0055	0.0877	0.2427
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0877	0.0937
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0055	0.0877	0.0877
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0055	0.0877	0.0877
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0304	0.9363	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0055	0.0877	0.0937
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0055	0.0877	0.0937
Echinococcus granulosus	ecdysone induced protein 78C	0.0055	0.0877	0.0937
Brugia malayi	P38 map kinase family protein 2	0.0304	0.9363	0.9363
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0055	0.0877	0.2427
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0304	0.9363	0.5
Echinococcus granulosus	mitogen activated protein kinase 11	0.0304	0.9363	1
Schistosoma mansoni	thyroid hormone receptor	0.0055	0.0877	0.2427
Loa Loa (eye worm)	acetylcholinesterase 1	0.0135	0.3614	0.386
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0055	0.0877	0.0877
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0055	0.0877	0.0937
Onchocerca volvulus	Protein ultraspiracle homolog	0.0055	0.0877	0.5
Brugia malayi	steroid hormone receptor	0.0055	0.0877	0.0877
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0055	0.0877	0.0877
Brugia malayi	Steroid receptor seven-up type 2	0.0055	0.0877	0.0877
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0055	0.0877	0.0937
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0055	0.0877	0.0937
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0055	0.0877	0.0937
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0055	0.0877	0.0937
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0304	0.9363	1
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.3614	0.386

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 46 nM	Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis	ChEMBL.	23746475
IC50 (binding)	= 3875 nM	Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis	ChEMBL.	23746475

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: CHEMBL2401980

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 1780502