TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.551 | Formula: C24H24N6O2S
H donors: 1 H acceptors: 3 LogP: 2.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1ccc2c(c1)c(=O)n(cn2)c1cc(ccc1C)NC(=O)c1nccs1
InChi: 1S/C24H24N6O2S/c1-16-3-4-17(27-22(31)23-25-7-12-33-23)13-21(16)30-15-26-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,27,31)
InChiKey: MUMXYSVNTGFAHZ-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 14	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	mitogen activated protein kinase 14	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 braziliensis	mitogen-activated protein kinase 3, putative,map 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
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	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
Candida albicans	MAP kinase involved in osmoregulation	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
Leishmania infantum	mitogen-activated protein kinase 3, putative,map 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 14	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
Leishmania mexicana	mitogen-activated protein kinase 3, putative,map 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
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
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 congolense	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
Echinococcus multilocularis	mitogen activated protein kinase 11	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
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0102	0.6601	1
Leishmania major	hypothetical protein, conserved	0.0036	0.2173	0.2173
Echinococcus multilocularis	zinc finger protein Ran binding	0.0036	0.2173	0.2173
Loa Loa (eye worm)	brahma associated protein	0.0102	0.6601	0.6601
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0673	0.0673
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0102	0.6601	0.6601
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0036	0.2173	0.2173
Schistosoma mansoni	zinc finger protein	0.0036	0.2173	0.3292
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0102	0.6601	0.6601
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0004	0	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0004	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0004	0	0.5
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0102	0.6601	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0014	0.0673	0.0673
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0004	0	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0102	0.6601	0.6601
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0004	0	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.0036	0.2173	0.2173
Leishmania major	hypothetical protein, conserved	0.0036	0.2173	0.2173
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0036	0.2173	0.2173
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2173	0.2173
Leishmania major	cytochrome p450-like protein	0.0014	0.0673	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2173	0.2173
Trypanosoma brucei	cytochrome P450, putative	0.0014	0.0673	0.0673
Leishmania major	hypothetical protein, conserved	0.0036	0.2173	0.2173
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0036	0.2173	0.2173
Echinococcus multilocularis	SWI:SNF matrix associated	0.0102	0.6601	0.6601
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0004	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0673	0.0673
Loa Loa (eye worm)	CYP4Cod1	0.0014	0.0673	0.0673
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0004	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0673	0.0673
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0102	0.6601	0.6601
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0004	0	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0036	0.2173	0.2173
Plasmodium vivax	hypothetical protein, conserved	0.0102	0.6601	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0004	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0102	0.6601	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0004	0	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.0036	0.2173	0.3292
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0036	0.2173	0.2173
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0004	0	0.5
Brugia malayi	SWIB/MDM2 domain containing protein	0.0102	0.6601	0.6601
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0036	0.2173	0.2173
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0102	0.6601	1
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0152	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0004	0	0.5
Echinococcus granulosus	ring and YY1 binding protein	0.0036	0.2173	0.2173
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2173	0.2173
Schistosoma mansoni	brg-1 associated factor	0.0102	0.6601	1
Schistosoma mansoni	hypothetical protein	0.0102	0.6601	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0004	0	0.5
Schistosoma mansoni	RNA binding protein	0.0036	0.2173	0.3292
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0014	0.0673	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0152	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0036	0.2173	0.2173
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0004	0	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0036	0.2173	0.2173
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2173	0.2173
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0036	0.2173	0.2173
Leishmania major	hypothetical protein, conserved	0.0036	0.2173	0.2173
Schistosoma mansoni	hypothetical protein	0.0036	0.2173	0.3292
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0102	0.6601	0.6601
Schistosoma mansoni	hypothetical protein	0.0102	0.6601	1
Brugia malayi	brahma associated protein 60 kDa	0.0102	0.6601	0.6601
Leishmania major	hypothetical protein, conserved	0.0036	0.2173	0.2173
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0004	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.2173	0.2173
Brugia malayi	YY1-associated factor 2	0.0036	0.2173	0.2173
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0102	0.6601	1
Schistosoma mansoni	fusion	0.0036	0.2173	0.3292
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Onchocerca volvulus		0.0102	0.6601	1
Toxoplasma gondii	ran binding protein	0.0036	0.2173	0.3292
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0036	0.2173	0.2173
Mycobacterium leprae	putative cytochrome p450	0.0004	0	0.5
Echinococcus granulosus	zinc finger protein Ran binding	0.0036	0.2173	0.2173
Echinococcus granulosus	mitogen activated protein kinase 14	0.0152	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0152	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0102	0.6601	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.2173	0.2173
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0004	0	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0036	0.2173	0.2173
Schistosoma mansoni	hypothetical protein	0.0102	0.6601	1
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0152	1	1
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0152	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0004	0	0.5
Brugia malayi	brahma associated protein 60 kDa	0.0102	0.6601	0.6601
Brugia malayi	Cytochrome P450 family protein	0.0014	0.0673	0.0673
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0036	0.2173	0.2173
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0152	1	1
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0036	0.2173	0.3292
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.2173	0.2173
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.2173	0.2173
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2173	0.2173
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0004	0	0.5
Echinococcus granulosus	mitogen activated protein kinase 11	0.0152	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0036	0.2173	0.2173
Trypanosoma cruzi	cytochrome P450, putative	0.0014	0.0673	0.0673
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0004	0	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0036	0.2173	0.2173
Echinococcus multilocularis	ring and YY1 binding protein	0.0036	0.2173	0.2173
Loa Loa (eye worm)	hypothetical protein	0.001	0.0401	0.0401
Chlamydia trachomatis	DNA topoisomerase I	0.0102	0.6601	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.2173	0.2173
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0004	0	0.5
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0036	0.2173	0.2173
Chlamydia trachomatis	SWIB complex protein	0.0102	0.6601	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0036	0.2173	0.2173
Echinococcus multilocularis	SWI:SNF matrix associated	0.0102	0.6601	0.6601
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0004	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 4.3	Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood	ChEMBL.	22608965
IC50 (binding)	= 5.13	Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood assessed as IC50 equals to free drug concentration at human whole blood IC50	ChEMBL.	22608965
IC50 (binding)	> 5.65	Inhibition of p38alpha kinase	ChEMBL.	22608965
IC50 (binding)	> 2200 nM	Inhibition of p38alpha kinase	ChEMBL.	22608965
IC50 (binding)	> 50 uM	Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood	ChEMBL.	22608965

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: CHEMBL2029367

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 1653551