TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.954 | Formula: C24H29ClF3N3O2
H donors: 1 H acceptors: 1 LogP: 5.11 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](c1cc(ccc1N1CCN(CC1)C(=O)COc1ccc(cc1)Cl)C(F)(F)F)N)C
InChi: 1S/C24H29ClF3N3O2/c1-16(2)13-21(29)20-14-17(24(26,27)28)3-8-22(20)30-9-11-31(12-10-30)23(32)15-33-19-6-4-18(25)5-7-19/h3-8,14,16,21H,9-13,15,29H2,1-2H3/t21-/m0/s1
InChiKey: LHXZSBCSKZHCLQ-NRFANRHFSA-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 4 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	hexokinase	0.0082	0.293	0.3805
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.3717	0.3717
Echinococcus multilocularis	hexokinase	0.0082	0.293	0.3805
Onchocerca volvulus	Hexokinase homolog	0.0052	0.1353	0.3031
Brugia malayi	Thioredoxin reductase	0.0049	0.121	0.3243
Toxoplasma gondii	hexokinase	0.0082	0.293	0.5964
Plasmodium vivax	hexokinase, putative	0.0082	0.293	0.5964
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0124	0.5068	1
Trypanosoma cruzi	hypothetical protein, conserved	0.022	1	1
Schistosoma mansoni	hexokinase	0.0082	0.293	0.2606
Trypanosoma cruzi	hexokinase, putative	0.0082	0.293	0.293
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.0031	0.0292	0.0292
Schistosoma mansoni	chromobox protein	0.0072	0.24	0.1784
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0105	0.4093	1
Brugia malayi	glutathione reductase	0.0049	0.121	0.3243
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Mycobacterium tuberculosis	Probable reductase	0.0112	0.4429	0.8738
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0112	0.4429	0.8738
Echinococcus multilocularis	hexokinase	0.0082	0.293	0.3805
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0097	0.3652	0.5
Loa Loa (eye worm)	heterochromatin protein 1	0.0072	0.24	0.6449
Loa Loa (eye worm)	hexokinase	0.0082	0.293	0.7879
Echinococcus multilocularis	chromobox protein 1	0.0072	0.24	0.3116
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0097	0.3652	0.4743
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0033	0.0417	0.0823
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0167	0.0409
Mycobacterium tuberculosis	Probable dehydrogenase	0.0112	0.4429	0.8738
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0098	0.3717	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0098	0.3717	0.4827
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0044	0.0097
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.3717	0.3717
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0105	0.4093	1
Schistosoma mansoni	hypothetical protein	0.0175	0.77	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0931	0.2274
Leishmania major	hexokinase, putative	0.0082	0.293	0.293
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0098	0.3717	1
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0105	0.4093	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0112	0.4429	0.8738
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0063	0.1934	0.2509
Trypanosoma brucei	hexokinase	0.0082	0.293	0.1956
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0098	0.3717	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0931	0.1786
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0063	0.1934	0.5295
Echinococcus granulosus	hexokinase	0.0082	0.293	0.3805
Loa Loa (eye worm)	hexokinase	0.0052	0.1353	0.3627
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0097	0.3652	0.4743
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0112	0.4429	0.8738
Leishmania major	trypanothione reductase	0.0049	0.121	0.121
Loa Loa (eye worm)	hexokinase type II	0.0082	0.293	0.7879
Trypanosoma brucei	hypothetical protein, conserved	0.022	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0112	0.4429	0.8738
Echinococcus granulosus	chromobox protein 1	0.0072	0.24	0.3116
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.24	0.5862
Echinococcus granulosus	geminin	0.0175	0.77	1
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0097	0.3652	0.3652
Echinococcus granulosus	hexokinase	0.0082	0.293	0.3805
Loa Loa (eye worm)	hexokinase	0.0082	0.293	0.7879
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0097	0.3652	0.9827
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0105	0.4093	1
Onchocerca volvulus		0.0082	0.293	0.768
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.3717	0.3825
Echinococcus multilocularis	geminin	0.0175	0.77	1
Trypanosoma brucei	hexokinase	0.0082	0.293	0.1956
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0049	0.121	0.2388
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0105	0.4093	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0124	0.5068	1
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0773	0.1889
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0044	0.0097
Trypanosoma cruzi	hypothetical protein, conserved	0.022	1	1
Schistosoma mansoni	chromobox protein	0.0072	0.24	0.1784
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0049	0.121	0.1572
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0105	0.4093	1
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0097	0.3652	0.3725
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Onchocerca volvulus		0.0082	0.293	0.768
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.1183	0.2889
Brugia malayi	serine/threonine-protein kinase plk-2	0.0098	0.3717	1
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0097	0.3652	0.3652
Echinococcus granulosus	hexokinase	0.0082	0.293	0.3805
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0032	0.034	0.034
Brugia malayi	Hexokinase family protein	0.0052	0.1353	0.3627
Loa Loa (eye worm)	hypothetical protein	0.004	0.0773	0.2064
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0098	0.3717	0.3717
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0773	0.1889
Onchocerca volvulus		0.0082	0.293	0.768
Echinococcus granulosus	chromobox protein 1	0.0072	0.24	0.3116
Trichomonas vaginalis	CAMK family protein kinase	0.0048	0.1183	0.2889
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0325	0.0855
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0167	0.0409
Loa Loa (eye worm)	thioredoxin reductase	0.0049	0.121	0.3243
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0105	0.4093	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0049	0.121	0.1572
Brugia malayi	hexokinase	0.0082	0.293	0.7879
Trypanosoma brucei	hexokinase, putative	0.0082	0.293	0.1956
Leishmania major	hexokinase, putative	0.0082	0.293	0.293
Echinococcus multilocularis	hexokinase type 2	0.0082	0.293	0.3805
Mycobacterium tuberculosis	Probable oxidoreductase	0.0124	0.5068	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0931	0.2274
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1585	0.4251
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3717	0.908
Brugia malayi	hexokinase type II	0.0026	0.0044	0.0097
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0097	0.3652	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.0773	0.1322
Brugia malayi	chromobox protein homolog 3	0.004	0.0773	0.2064
Schistosoma mansoni	hypothetical protein	0.0175	0.77	1
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0097	0.3652	0.9827
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0124	0.5068	1
Echinococcus multilocularis	chromobox protein 1	0.0072	0.24	0.3116
Trypanosoma brucei	polo-like protein kinase	0.0098	0.3717	0.2851
Brugia malayi	Heterochromatin protein 1	0.0072	0.24	0.6449
Brugia malayi	Hexokinase family protein	0.0082	0.293	0.7879
Trypanosoma cruzi	trypanothione reductase, putative	0.0049	0.121	0.121
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.24	0.5862
Echinococcus granulosus	hexokinase type 2	0.0082	0.293	0.3805
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0097	0.3652	0.2778
Trypanosoma cruzi	hexokinase, putative	0.0082	0.293	0.293
Onchocerca volvulus		0.0052	0.1353	0.3031
Loa Loa (eye worm)	glutathione reductase	0.0049	0.121	0.3243
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0098	0.3717	0.4827
Plasmodium falciparum	hexokinase	0.0082	0.293	0.5964
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0097	0.3652	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2900 nM	Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells	ChEMBL.	16824757
Ki (binding)	= 2900 nM	Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells	ChEMBL.	16824757

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

No external resources registered for this compound

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 370970