TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.488 | Formula: C24H25N5O
H donors: 3 H acceptors: 1 LogP: 3.02 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NCCN(C(=O)Cc1c[nH]c2c1cccc2)Cc1ccc2c(c1)cccc2
InChi: 1S/C24H25N5O/c25-24(26)27-11-12-29(16-17-9-10-18-5-1-2-6-19(18)13-17)23(30)14-20-15-28-22-8-4-3-7-21(20)22/h1-10,13,15,28H,11-12,14,16H2,(H4,25,26,27)
InChiKey: VGVXZBCMHPSFNK-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	melanocortin 5 receptor	Starlite/ChEMBL	References
Mus musculus	melanocortin 1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	melanocortin 5 receptor	325 aa	311 aa	20.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0465	0.0933	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0365	0.0655	0.6714
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0273	0.0399	0.0316
Trypanosoma cruzi	hypothetical protein, conserved	0.1295	0.3247	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0576	0.1241	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0273	0.0399	0.0992
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0273	0.0399	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0465	0.0933	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0273	0.0399	0.0992
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0132	0.0401
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0273	0.0399	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Giardia lamblia	GTOR	0.0273	0.0399	0.8435
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0273	0.0399	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Loa Loa (eye worm)	phosphatidylinositol 3	0.0273	0.0399	0.2713
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Loa Loa (eye worm)	hypothetical protein	0.0282	0.0424	0.2929
Trichomonas vaginalis	conserved hypothetical protein	0.0177	0.0132	0.0546
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0182	0.0145	0.0707
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0273	0.0399	0.0992
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0365	0.0655	0.6714
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0177	0.0132	0.0546
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0182	0.0145	0.019
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0273	0.0399	0.0316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0641	0.1423	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0465	0.0933	0.2681
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0465	0.0933	0.2681
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0282	0.0424	0.3993
Entamoeba histolytica	hypothetical protein	0.04	0.0752	0.7857
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0641	0.1423	0.1349
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0465	0.0933	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0273	0.0399	0.3698
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0177	0.0132	0.1478
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0282	0.0424	0.0341
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.03	0.0473	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0465	0.0933	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Loa Loa (eye worm)	phosphatidylinositol 3	0.0273	0.0399	0.2713
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0177	0.0132	0.1478
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0182	0.0145	0.1913
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0182	0.0145	0.0707
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0273	0.0399	0.3698
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0273	0.0399	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.04	0.0752	0.7857
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0182	0.0145	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0182	0.0145	0.0707
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0182	0.0145	0.0707
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0282	0.0424	0.0341
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0182	0.0145	0.0707
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0217	0.0242	0.185
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0273	0.0399	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0273	0.0399	0.0316
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0273	0.0399	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0273	0.0399	0.2344
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0465	0.0933	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0182	0.0145	0.0707
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0641	0.1423	0.1349
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0273	0.0399	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0273	0.0399	0.3698
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0146	0.0527
Leishmania major	hypothetical protein, conserved	0.136	0.3428	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.04	0.0752	0.7863
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Trypanosoma cruzi	target of rapamycin kinase 3	0.0273	0.0399	0.0992
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0273	0.0399	0.2344
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0273	0.0399	0.0992
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0273	0.0399	0.3698
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0176	0.0127	0.0487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.3719	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0273	0.0399	0.3698

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 15 uM	Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells	ChEMBL.	17618123
Ki (binding)	= 15 uM	Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells	ChEMBL.	17618123
Ki (binding)	= 19 uM	Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells	ChEMBL.	17618123
Ki (binding)	= 19 uM	Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells	ChEMBL.	17618123
Ki (binding)	= 57 uM	Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells	ChEMBL.	17618123
Ki (binding)	= 57 uM	Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells	ChEMBL.	17618123
Ki (binding)	= 179 uM	Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells	ChEMBL.	17618123
Ki (binding)	= 179 uM	Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells	ChEMBL.	17618123

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: CHEMBL238353

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 446109