TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 591.099 | Formula: C35H31ClN4O3
H donors: 1 H acceptors: 2 LogP: 6.45 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: COc1nccc(c1)c1ccccc1CN1C(=O)c2oc(cc2Cc2c1ccc(c2)N1CCNCC1)c1ccc(cc1)Cl
InChi: 1S/C35H31ClN4O3/c1-42-33-21-24(12-13-38-33)30-5-3-2-4-25(30)22-40-31-11-10-29(39-16-14-37-15-17-39)19-26(31)18-27-20-32(43-34(27)35(40)41)23-6-8-28(36)9-7-23/h2-13,19-21,37H,14-18,22H2,1H3
InChiKey: WGMIYGDWZXOMOW-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 multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
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 mansoni	serine/threonine protein kinase	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

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
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0256	0.0655	1
Schistosoma mansoni	serine/threonine protein kinase	0.0099	0.007	0.007
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.1307	0.4575	0.6897
Echinococcus multilocularis	Zinc finger, PHD finger	0.0256	0.0655	0.0655
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0616	0.1997	0.3011
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0057	0.0057
Echinococcus multilocularis	dual specificity	0.0099	0.007	0.007
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0228	0.0551	0.0637
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0808	0.2713	0.409
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0256	0.0655	0.0987
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1859	0.6634	1
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0057	0.0086
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0947	0.3233	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0228	0.0551	0.0831
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0095	0.0057	0.0066
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.0253	0.0645	0.0645
Trichomonas vaginalis	AGC family protein kinase	0.0924	0.3148	0.4746
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1499	0.5291	0.7976
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0557	0.1781	0.2684
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0256	0.0655	0.3279
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1859	0.6634	1
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0256	0.0655	1
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0057	0.0086
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.1307	0.4575	0.6897
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0253	0.0645	0.0645
Trypanosoma brucei	cdc2-related kinase 1	0.0095	0.0057	0.0287
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0228	0.0551	0.0551
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0256	0.0655	1
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0256	0.0655	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0153	0.0177
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0616	0.1997	0.3011
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0616	0.1997	0.1997
Brugia malayi	cell division control protein 2 homolog	0.0095	0.0057	0.0086
Trichomonas vaginalis	AGC family protein kinase	0.0924	0.3148	0.4746
Entamoeba histolytica	protein kinase, putative	0.0099	0.007	0.0105
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0228	0.0551	0.0551
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0256	0.0655	0.0655
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0057	0.0057
Echinococcus multilocularis	cyclin dependent kinase 5	0.0095	0.0057	0.0057
Echinococcus multilocularis	cyclin dependent kinase 1	0.0095	0.0057	0.0057
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0616	0.1997	0.3011
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.2761	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0616	0.1997	0.3011
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0099	0.007	0.0105
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0924	0.3148	0.3148
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0099	0.007	0.1066
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0903	0.3068	0.4624
Loa Loa (eye worm)	phosphatidylinositol 3	0.2401	0.8658	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0256	0.0655	0.0987
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1167	0.4056	0.6113
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1859	0.6634	1
Trypanosoma brucei	cdc2-related kinase 3	0.0095	0.0057	0.0287
Loa Loa (eye worm)	hypothetical protein	0.026	0.067	0.0774
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0095	0.0057	0.0066
Trypanosoma cruzi	cdc2-related kinase 1	0.0095	0.0057	0.0086
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0616	0.1997	0.3011
Onchocerca volvulus		0.008	0	0.5
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0099	0.007	0.0081
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0256	0.0655	0.0655
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0924	0.3148	0.3148
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1167	0.4056	0.4056
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0099	0.007	0.035
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0256	0.0655	0.0987
Brugia malayi	hypothetical protein	0.0121	0.0153	0.0231
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0924	0.3148	0.4746
Trypanosoma cruzi	cdc2-related kinase 3	0.0095	0.0057	0.0086
Echinococcus granulosus	cyclin dependent kinase	0.0095	0.0057	0.0057
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0256	0.0655	0.0655
Trypanosoma cruzi	cdc2-related kinase 1	0.0095	0.0057	0.0086
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0256	0.0655	1
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0057	0.0086
Brugia malayi	Protein kinase domain containing protein	0.0924	0.3148	0.4746
Echinococcus granulosus	dual specificity	0.0099	0.007	0.007
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.2761	1	1
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0256	0.0655	1
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0095	0.0057	0.0874
Brugia malayi	Protein kinase domain containing protein	0.0099	0.007	0.0105
Echinococcus multilocularis	cyclin dependent kinase 1	0.0095	0.0057	0.0057
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1859	0.6634	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0616	0.1997	0.3011
Brugia malayi	Protein kinase domain containing protein	0.0095	0.0057	0.0086
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1859	0.6634	1
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0256	0.0655	0.0987
Entamoeba histolytica	cell division protein kinase 2, putative	0.0103	0.0086	0.013
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0932	0.3177	0.367
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0256	0.0655	0.0987
Entamoeba histolytica	protein kinase domain containing protein	0.0099	0.007	0.0105
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0616	0.1997	1
Giardia lamblia	Kinase, CMGC CDK	0.0095	0.0057	0.0177
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0616	0.1997	0.3011
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0095	0.0057	0.0057
Schistosoma mansoni	serine/threonine protein kinase	0.0924	0.3148	0.3148
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0924	0.3148	0.3636
Loa Loa (eye worm)	hypothetical protein	0.1167	0.4056	0.4684
Schistosoma mansoni	serine/threonine protein kinase	0.0228	0.0551	0.0551
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0418	0.1261	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0153	0.0177
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0256	0.0655	0.0987
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0256	0.0655	0.0756
Echinococcus granulosus	cyclin dependent kinase 1	0.0095	0.0057	0.0057
Trypanosoma cruzi	cdc2-related kinase 3	0.0095	0.0057	0.0086
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0256	0.0655	0.0987
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0095	0.0057	0.0874
Entamoeba histolytica	hypothetical protein	0.0099	0.007	0.0105
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1859	0.6634	1
Trichomonas vaginalis	AGC family protein kinase	0.0932	0.3177	0.479
Entamoeba histolytica	hypothetical protein	0.1499	0.5291	0.7976
Loa Loa (eye worm)	hypothetical protein	0.0691	0.228	0.2633
Giardia lamblia	Kinase, CMGC CDK	0.0095	0.0057	0.0177
Loa Loa (eye worm)	phosphatidylinositol 3	0.0557	0.1781	0.2057
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0256	0.0655	0.0655
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0256	0.0655	0.0987
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.1801	0.6417	0.9673
Echinococcus granulosus	cyclin dependent kinase 5	0.0095	0.0057	0.0057
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0099	0.007	0.0105
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0095	0.0057	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0253	0.0645	0.0745
Entamoeba histolytica	protein kinase, putative	0.0099	0.007	0.0105
Entamoeba histolytica	cell division protein kinase 2, putative	0.0095	0.0057	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0016	0.0019
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1859	0.6634	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0029	0.0033
Echinococcus multilocularis	cyclin dependent kinase	0.0095	0.0057	0.0057
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1167	0.4056	0.4056
Entamoeba histolytica	protein kinase, putative	0.0924	0.3148	0.4746
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0253	0.0645	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0029	0.0033
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0256	0.0655	0.0655

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 21 nM	Inhibition of MK2 (unknown origin) phosphorylation using TAMRA labeled peptide as substrate incubated 30 mins before substrate addition measured after 30 mins	ChEMBL.	23602398

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: CHEMBL2385541

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 1778324