TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.384 | Formula: C21H17FN4O
H donors: 2 H acceptors: 3 LogP: 2.34 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cn1)c1ncc2c(c1)c1[nH]c3c(c1CC2)C(=O)NC1(C3)CC1
InChi: 1S/C21H17FN4O/c22-17-4-2-12(10-24-17)15-7-14-11(9-23-15)1-3-13-18-16(25-19(13)14)8-21(5-6-21)26-20(18)27/h2,4,7,9-10,25H,1,3,5-6,8H2,(H,26,27)
InChiKey: XQSNJSIECSWSOW-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-activated protein kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Brugia malayi	map kinase activated protein kinase protein 2	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	Get druggable targets OG5_131483	All targets in OG5_131483
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483

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-activated protein kinase 2	370 aa	303 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.0783	0.0783
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0127	0.0127
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0017	0.0091	0.0409
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.0783	0.0783
Trypanosoma brucei	cytochrome P450, putative	0.0027	0.0219	0.0304
Brugia malayi	Muscleblind-like protein	0.0159	0.1873	0.638
Entamoeba histolytica	hypothetical protein	0.0041	0.0394	1
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0017	0.0091	0.0409
Loa Loa (eye worm)	cytochrome P450 family protein	0.0061	0.065	0.2222
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0353	0.4311	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0295	0.0295
Echinococcus multilocularis	tar DNA binding protein	0.0072	0.0783	0.0783
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.0783	0.0783
Toxoplasma gondii	aldehyde dehydrogenase	0.0134	0.156	1
Brugia malayi	RNA recognition motif domain containing protein	0.0072	0.0783	0.2479
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.0783	0.0783
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0017	0.0091	0.0409
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.2609	0.2609
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0394	0.0394
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0017	0.0091	0.0409
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0017	0.0091	0.0409
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0017	0.0091	0.0409
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0127	0.0403
Schistosoma mansoni	microtubule-associated protein tau	0.0807	1	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.005	0.0506	0.0983
Loa Loa (eye worm)	cytochrome P450	0.0017	0.0091	0.0275
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0027	0.0219	0.0989
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0134	0.156	0.156
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.0219	0.0304
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0017	0.0091	0.0409
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0167	0.1979	0.4474
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0127	0.0086
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0134	0.156	0.7043
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0017	0.0091	0.0409
Schistosoma mansoni	ap endonuclease	0.0019	0.0127	0.0127
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0219	0.0722
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.1185	0.1185
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.1185	0.1185
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0127	0.0086
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0295	0.0295
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.2609	0.9012
Brugia malayi	MH2 domain containing protein	0.0135	0.158	0.533
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0127	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0.0091	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0295	0.0295
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0167	0.1979	0.4474
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0127	0.0403
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0295	0.0295
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0017	0.0091	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0295	0.0986
Loa Loa (eye worm)	RNA binding protein	0.0072	0.0783	0.2686
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.1185	0.1185
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0167	0.1979	0.4474
Brugia malayi	Pre-SET motif family protein	0.0033	0.0295	0.0731
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0017	0.0091	0.0409
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0017	0.0091	0.0409
Entamoeba histolytica	hypothetical protein	0.0041	0.0394	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0394	0.0394
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0017	0.0091	0.0409
Schistosoma mansoni	hypothetical protein	0.0017	0.0091	0.0091
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0017	0.0091	0.0409
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0353	0.4311	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0017	0.0091	0.0409
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.0219	0.0304
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0134	0.156	0.7043
Echinococcus multilocularis	muscleblind protein	0.0159	0.1873	0.1873
Echinococcus granulosus	muscleblind protein	0.0159	0.1873	0.1873
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0017	0.0091	0.0409
Mycobacterium leprae	putative cytochrome p450	0.0017	0.0091	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.1185	0.1185
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0127	0.0086
Echinococcus granulosus	cytochrome P450 2K1	0.0017	0.0091	0.0091
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0127	0.013
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0017	0.0091	0.0409
Echinococcus granulosus	tar DNA binding protein	0.0072	0.0783	0.0783
Leishmania major	mitochondrial DNA polymerase beta	0.0353	0.4311	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0017	0.0091	0.0409
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0017	0.0091	0.0409
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0017	0.0091	0.0409
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.2609	0.2609
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0017	0.0091	0.0409
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0353	0.4311	1
Echinococcus multilocularis		0.0017	0.0091	0.0091
Loa Loa (eye worm)	TAR-binding protein	0.0072	0.0783	0.2686
Brugia malayi	hypothetical protein	0.0041	0.0394	0.1087
Onchocerca volvulus		0.0261	0.315	1
Loa Loa (eye worm)	CYP4Cod1	0.0027	0.0219	0.0722
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0127	0.0401
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.005	0.0506	0.0983
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0134	0.156	0.156
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0017	0.0091	0.0409
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0017	0.0091	0.0409
Toxoplasma gondii	exonuclease III APE	0.0019	0.0127	0.0247
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.0783	0.0783
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0134	0.156	0.3482
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0017	0.0091	0.0409
Brugia malayi	Cytochrome P450 family protein	0.0061	0.065	0.2002
Leishmania major	cytochrome p450-like protein	0.0027	0.0219	0.0304
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0017	0.0091	0.0409
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0017	0.0091	0.0409
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0229	0.2754	0.9543
Brugia malayi	RNA binding protein	0.0072	0.0783	0.2479
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0017	0.0091	0.0409
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0017	0.0091	0.0409
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0017	0.0091	0.0409
Echinococcus multilocularis	microtubule associated protein 2	0.0807	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0104	0.1185	0.1185
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0127	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0017	0.0091	0.0409
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0219	0.046
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0506	0.0983
Brugia malayi	TAR-binding protein	0.0072	0.0783	0.2479
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0017	0.0091	0.0409
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0104	0.1185	0.1185
Trichomonas vaginalis	set domain proteins, putative	0.0261	0.315	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1873	0.6479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0104	0.1185	0.1185
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0219	0.0722
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0061	0.0642	0.1306
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0072	0.0783	0.2686
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0295	0.139
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0394	0.0394
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.158	0.5458
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0295	0.0295
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0017	0.0091	0.0409
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0017	0.0091	0.0409
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0127	0.0572
Schistosoma mansoni	hypothetical protein	0.0041	0.0394	0.0394
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0127	0.0572
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0017	0.0091	0.0409
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0127	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0186	0.2215	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.028	0.028
Plasmodium vivax	SET domain protein, putative	0.0033	0.0295	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0134	0.156	0.156
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0134	0.156	0.7043
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1873	0.6479
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0127	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0017	0.0091	0.0409
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0017	0.0091	0.0409
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.2609	0.2609
Brugia malayi	follicle stimulating hormone receptor	0.0239	0.2885	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0295	0.0295
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0239	0.2885	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.005	0.0506	0.0983
Entamoeba histolytica	hypothetical protein	0.0041	0.0394	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0127	0.0086
Toxoplasma gondii	hypothetical protein	0.0057	0.0597	0.3447
Mycobacterium ulcerans	hypothetical protein	0.0186	0.2215	1
Brugia malayi	Pre-SET motif family protein	0.0229	0.2754	0.953
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0127	0.0127
Entamoeba histolytica	hypothetical protein	0.0041	0.0394	1
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0219	0.046
Schistosoma mansoni	ap endonuclease	0.0019	0.0127	0.0127
Schistosoma mansoni	cytochrome P450	0.0017	0.0091	0.0091
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0017	0.0091	0.0409
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0104	0.1185	0.3915
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0017	0.0091	0.0409
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0295	0.0295
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0017	0.0091	0.0409
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.1873	0.1873
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.2609	0.9039
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0017	0.0091	0.0409
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0104	0.1185	0.4082
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0017	0.0091	0.0409
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0134	0.156	0.7043
Schistosoma mansoni	aldehyde dehydrogenase	0.0134	0.156	0.156
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.158	0.5458

Activities

Activity type	Activity value	Assay description	Source	Reference
Cp (ADMET)	= 0 uM	Plasma concentration in collagen-induced arthritic DBA/1 mouse model at 100 mg/kg, po BID measured 16 hrs post last dose	ChEMBL.	20591669
Cp (ADMET)	= 2.4 uM	Plasma concentration in collagen-induced arthritic DBA/1 mouse model at 100 mg/kg, po BID measured 6 hrs post last dose	ChEMBL.	20591669
Cp (ADMET)	= 16 uM	Plasma concentration in collagen-induced arthritic DBA/1 mouse model at 100 mg/kg, po BID measured 2 hrs post last dose	ChEMBL.	20591669
Cp (ADMET)	= 30 uM	Plasma concentration in OF1 mouse at 100 mg/kg, po	ChEMBL.	20591669
IC50 (binding)	= 0.05 uM	Inhibition of human MK2 using biotinyl-AYSRALSRQLSSGVSEIRCOOH as substrate after 45 mins by FRET analysis	ChEMBL.	20591669
IC50 (functional)	= 0.3 uM	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 mins measured after 3 hrs of LPS stimulation	ChEMBL.	20591669
IC50 (binding)	= 1.1 uM	Inhibition of MK2 mediated anisomycin-stimulated hsp27 phosphorylation in human THP-1 cells by fluorometric analysis	ChEMBL.	20591669
Inhibition (functional)	= 96 %	Inhibition of LPS-induced TNFalpha production in OF1 mouse at 100 mg/kg, po after 1 hr by ELISA	ChEMBL.	20591669

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20591669

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: CHEMBL1801279

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 1094035