TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 449.289 | Formula: C21H19BrF2N2O2
H donors: 1 H acceptors: 1 LogP: 3.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NCc1ccc(cc1)Cn1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F
InChi: 1S/C21H19BrF2N2O2/c1-13-8-19(28-12-16-6-7-17(23)9-18(16)24)20(22)21(27)26(13)11-15-4-2-14(10-25)3-5-15/h2-9H,10-12,25H2,1H3
InChiKey: NWWGASAIFNYQIF-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	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
Schistosoma japonicum	ko:K04441 p38 MAP kinase, putative	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
Trypanosoma congolense	mitogen-activated protein kinase 3, putative	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
Candida albicans	MAP kinase involved in osmoregulation	Get druggable targets OG5_128610	All targets in OG5_128610
Brugia malayi	P38 map kinase family protein 2	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
Echinococcus multilocularis	mitogen activated protein kinase 14	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 donovani	mitogen-activated protein kinase 3, putative	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 11	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
Leishmania braziliensis	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
Echinococcus granulosus	mitogen activated protein kinase 14	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
Candida albicans	MAP kinase involved in osmoregulation	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 14	360 aa	336 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0341	0.0246
Brugia malayi	beta-lactamase	0.0035	0.0242	0.0242
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0341	0.0246
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.1781	0.17
Onchocerca volvulus		0.0035	0.0242	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.1058	0.1058
Mycobacterium ulcerans	hypothetical protein	0.0158	0.2012	0.4998
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1781	0.17
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0164	0.2097	0.7821
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0242	0.0978
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0174	0.2233	0.2233
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.006	0.0601	0.0508
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0341	0.0246
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1058	0.4279
Brugia malayi	Phosphoglycerate kinase	0.0164	0.2097	0.2097
Schistosoma mansoni	phosphoglycerate kinase	0.0164	0.2097	0.8482
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0164	0.2097	0.7821
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.192	0.7764
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1781	0.17
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1058	0.4279
Brugia malayi	Cytochrome P450 family protein	0.005	0.0447	0.0447
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	0.192	0.7764
Giardia lamblia	Phosphoglycerate kinase	0.0164	0.2097	0.5
Trypanosoma brucei	phosphoglycerate kinase, putative	0.006	0.0601	0.0508
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.006	0.0601	0.0508
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0164	0.2097	0.2019
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0714	1	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0282	0.3783	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0191	0.2473	0.2473
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0242	0.0146
Leishmania major	mitochondrial DNA polymerase beta	0.0301	0.406	0.4001
Trypanosoma brucei	phosphoglycerate kinase	0.006	0.0601	0.0508
Echinococcus granulosus	phosphoglycerate kinase 1	0.0164	0.2097	0.8482
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2473	1
Loa Loa (eye worm)	TAR-binding protein	0.0191	0.2473	0.2473
Mycobacterium ulcerans	phosphoglycerate kinase	0.0164	0.2097	0.5239
Plasmodium vivax	phosphoglycerate kinase, putative	0.0164	0.2097	0.7821
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0242	0.0564
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0295	0.1194
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.1058	0.4279
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0242	0.0242
Brugia malayi	TAR-binding protein	0.0191	0.2473	0.2473
Brugia malayi	hypothetical protein	0.0025	0.0098	0.0098
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0203	0.2654	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	0.192	0.7764
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0164	0.2097	0.2019
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0164	0.2097	0.2019
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	0.406	0.4001
Brugia malayi	P38 map kinase family protein 2	0.0152	0.192	0.192
Loa Loa (eye worm)	hypothetical protein	0.0164	0.2097	0.2097
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0301	0.406	0.4001
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0203	0.2654	1
Plasmodium falciparum	phosphoglycerate kinase	0.0164	0.2097	0.7821
Loa Loa (eye worm)	hypothetical protein	0.0714	1	1
Treponema pallidum	phosphoglycerate kinase	0.0164	0.2097	0.5
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.006	0.0601	0.0508
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.192	0.7764
Schistosoma mansoni	phosphoglycerate kinase	0.0164	0.2097	0.8482
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0203	0.2654	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.005	0.0447	0.0447
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0203	0.2654	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.1058	0.1058
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.006	0.0601	0.0508
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0164	0.2097	0.7691
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0242
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2473	1
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0295	0.1194
Brugia malayi	beta-lactamase family protein	0.0035	0.0242	0.0242
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0203	0.2654	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0242	0.0242
Toxoplasma gondii	ABC1 family protein	0.0035	0.0242	0.0564
Schistosoma mansoni	hypothetical protein	0.0039	0.0295	0.1194
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0164	0.2097	1
Onchocerca volvulus		0.0035	0.0242	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0242	0.0146
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0242	0.0146
Leishmania major	C-8 sterol isomerase-like protein	0.0714	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0169	0.2165	0.7971
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0203	0.2654	0.6812
Brugia malayi	Phosphoglycerate kinase	0.006	0.0601	0.0601
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	0.192	0.7764
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2473	1
Toxoplasma gondii	hypothetical protein	0.0049	0.0431	0.1303
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0242
Loa Loa (eye worm)	RNA binding protein	0.0191	0.2473	0.2473
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0242	0.0242
Onchocerca volvulus		0.0035	0.0242	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0242	0.0978
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0242	0.0978
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0098	0.0098
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.192	0.184
Trypanosoma brucei	phosphoglycerate kinase	0.0164	0.2097	0.2019
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	0.192	0.184
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0295	0.1194
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.2984	0.7744
Trypanosoma brucei	phosphoglycerate kinase	0.0164	0.2097	0.2019
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2473	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0242	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0365	0.4981	0.4981
Trichomonas vaginalis	hypothetical protein	0.0203	0.2654	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2233	0.2233
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1058	0.4279
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1058	0.4279
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.2012	0.4998
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.1058	0.4279
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0164	0.2097	0.7691
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0242
Brugia malayi	beta-lactamase family protein	0.0035	0.0242	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0242
Echinococcus multilocularis	tar DNA binding protein	0.0191	0.2473	1
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0164	0.2097	0.7691
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0203	0.2654	1
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0164	0.2097	0.5239
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0341	0.0246
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.006	0.0601	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0242	0.0242
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0714	1	1
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	0.192	0.7764
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	0.192	0.192
Brugia malayi	RNA binding protein	0.0191	0.2473	0.2473
Brugia malayi	RNA recognition motif domain containing protein	0.0191	0.2473	0.2473
Mycobacterium tuberculosis	Probable oxidoreductase	0.0282	0.3783	1
Echinococcus granulosus	tar DNA binding protein	0.0191	0.2473	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	0.192	0.184
Brugia malayi	hypothetical protein	0.0039	0.0295	0.0295
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0203	0.2654	0.6812
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0164	0.2097	0.2019
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0164	0.2097	0.8482
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	0.192	0.184
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	0.406	0.4001
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.1058	0.4279
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0242	0.0978
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.006	0.0601	0.0508
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0474	0.038
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.2473	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.039 uM	Antiinflammatory activity against human PBMC assessed as inhibition of LPS-induced TNFalpha release	ChEMBL.	19751974
IC50 (binding)	= 0.12 uM	Inhibition of p38alpha	ChEMBL.	19751974
IC50 (binding)	> 200 uM	Inhibition of JNK2	ChEMBL.	19751974

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19751974

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: CHEMBL1079310

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 1103069