TDR Targets

Basic information

Technical information

TDR Targets ID: 373092
Name: 5,6-dichloro-N-[3-(4-methylpiperazin-1-yl)pro pyl]-N-[(1S,4R,6R)-1-[3-(morpholin-4-ylmethyl )phenyl]-4-bicyclo[4.1.0]heptanyl]-1H-benzimi dazol-2-amine
MW: 611.648 | Formula: C33H44Cl2N6O
H donors: 1 H acceptors: 1 LogP: 6.11 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CN1CCN(CC1)CCCN([C@@H]1CC[C@]2([C@@H](C1)C2)c1cccc(c1)CN1CCOCC1)c1[nH]c2c(n1)cc(c(c2)Cl)Cl
InChi: 1S/C33H44Cl2N6O/c1-38-10-12-39(13-11-38)8-3-9-41(32-36-30-20-28(34)29(35)21-31(30)37-32)27-6-7-33(22-26(33)19-27)25-5-2-4-24(18-25)23-40-14-16-42-17-15-40/h2,4-5,18,20-21,26-27H,3,6-17,19,22-23H2,1H3,(H,36,37)/t26-,27+,33+/m0/s1
InChiKey: LFKWTBBRONKEKP-CLTMYIMISA-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

5,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholinomethyl)phenyl]norcaran-3-yl]-1H-benzimidazol-2-amine
5,6-dichloro-N-[3-(4-methyl-1-piperazinyl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholinomethyl)phenyl]-3-norcaranyl]-1H-benzimidazol-2-amine
(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazino)propyl]-[(1R,3R,6S)-6-[3-(morpholinomethyl)phenyl]norcaran-3-yl]amine
(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]-[(1R,3R,6S)-6-[3-(morpholinomethyl)phenyl]norcaran-3-yl]amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	melanin-concentrating hormone receptor 1	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
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0161	0.6434	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.4322	0.4322
Schistosoma mansoni	hypothetical protein	0.0031	0.0124	0.0192
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1665	0.2587
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.1475	0.1475
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0063	0.1668	0.1668
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1665	0.2587
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0161	0.6434	0.5
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0063	0.1668	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1665	0.1665
Schistosoma mansoni	hypothetical protein	0.0031	0.0124	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0098	0.3383	0.3383
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0124	0.0124
Onchocerca volvulus		0.0048	0.0937	0.2076
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0124	0.0124
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.3151	0.3151
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0161	0.6434	0.5
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0063	0.1668	0.1668
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0124	0.0124
Schistosoma mansoni	hypothetical protein	0.0067	0.1875	0.2913
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1665	0.1665
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0291	0.0291
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1875	0.1875
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0124	0.0124
Onchocerca volvulus	Huntingtin homolog	0.0121	0.4513	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0291	0.0453
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.3151	0.3151
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0291	0.0291
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0291	0.0453
Brugia malayi	jmjC domain containing protein	0.0034	0.0291	0.0291
Brugia malayi	Zinc finger, C2H2 type family protein	0.0063	0.1668	0.1668
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0161	0.6434	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0161	0.6434	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0161	0.6434	0.6434
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1665	0.1665
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0161	0.6434	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1665	0.1665
Leishmania major	dihydroorotate dehydrogenase	0.0161	0.6434	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0542	0.0542
Schistosoma mansoni	hypothetical protein	0.0048	0.0937	0.1456
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.1875	0.1875
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0161	0.6434	1
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0542	0.0542
Brugia malayi	jmjC domain containing protein	0.0093	0.3151	0.3151
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0063	0.1668	0.1668
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0937	0.1456
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0937	0.0937
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1665	0.1665
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1668	0.5
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0161	0.6434	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.2219	0.3449
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.4322	0.4322
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.3383	0.3383
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0161	0.6434	1
Onchocerca volvulus	Huntingtin homolog	0.0121	0.4513	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1665	0.2587
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1665	0.2587
Echinococcus granulosus	GPCR family 2	0.0031	0.0124	0.0124
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0121	0.4513	0.4513
Brugia malayi	MH2 domain containing protein	0.0117	0.4322	0.4322
Loa Loa (eye worm)	hypothetical protein	0.0049	0.099	0.099
Brugia malayi	RNA binding protein	0.0063	0.1665	0.1665
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	1	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0291	0.0291
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.3383	0.3383
Giardia lamblia	PHD finger protein 15	0.0028	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.3383	0.3383
Schistosoma mansoni	hypothetical protein	0.0031	0.0124	0.0192
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1668	0.5
Brugia malayi	hypothetical protein	0.0121	0.4513	0.4513
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0124	0.0124
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1668	0.5
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0161	0.6434	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0234	1	1
Brugia malayi	TAR-binding protein	0.0063	0.1665	0.1665
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0161	0.6434	0.5
Echinococcus granulosus	survival motor neuron protein 1	0.0234	1	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0063	0.1668	0.5
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0063	0.1668	0.1668
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1665	0.2587
Loa Loa (eye worm)	hypothetical protein	0.0121	0.4513	0.4513
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1668	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0124	0.0124
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0063	0.1668	0.5
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0161	0.6434	0.6434
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0161	0.6434	0.5
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1665	0.1665
Schistosoma mansoni	hypothetical protein	0.0031	0.0124	0.0192

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Binding activity against human MCH-R2	ChEMBL.	16889961
Inhibition (binding)	0	Binding activity against human MCH-R2	ChEMBL.	16889961
Ki (binding)	= 14.2 nM	Binding activity against human MCH-R1	ChEMBL.	16889961
Ki (binding)	= 14.2 nM	Binding activity against human MCH-R1	ChEMBL.	16889961

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: CHEMBL410566
PubChem: 11467626

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 373092