TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.162 | Formula: C29H47ClN4O2
H donors: 1 H acceptors: 1 LogP: 3.97 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COCC(NCC1(CCCCC1)N1CCN(CC1)C(=O)[C@H]1CN(C[C@@H]1c1ccc(cc1)Cl)C(C)C)C
InChi: 1S/C29H47ClN4O2/c1-22(2)33-18-26(24-8-10-25(30)11-9-24)27(19-33)28(35)32-14-16-34(17-15-32)29(12-6-5-7-13-29)21-31-23(3)20-36-4/h8-11,22-23,26-27,31H,5-7,12-21H2,1-4H3/t23?,26-,27+/m1/s1
InChiKey: LLYPXTFGGKKFPO-VNCAGCHFSA-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	cathepsin b	0.0409	0.251	0.3214
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.1028
Echinococcus multilocularis	calpain 5	0.009	0.0303	0.0388
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0251	0.1421	0.2313
Loa Loa (eye worm)	cathepsin B	0.0135	0.0617	0.0617
Trypanosoma brucei	kinesin, putative	0.0063	0.0117	0.1181
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0053	0.005	0.005
Echinococcus granulosus	integrin alpha 3	0.0086	0.0276	0.0353
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0409	0.251	0.4086
Trichomonas vaginalis	fk506-binding protein, putative	0.0053	0.005	0.0212
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.009	0.0303	0.1028
Loa Loa (eye worm)	calpain 5	0.0063	0.0117	0.0117
Trypanosoma brucei	antigen, putative	0.009	0.0303	0.4463
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0053	0.005	0.0212
Trypanosoma brucei	calpain-like protein, putative	0.009	0.0303	0.4463
Echinococcus granulosus	integrin alpha ps	0.0086	0.0276	0.0353
Brugia malayi	Kelch motif family protein	0.0241	0.1351	0.1318
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0409	0.251	0.4086
Loa Loa (eye worm)	FKBP5 protein	0.0053	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0367	0.0367
Echinococcus granulosus	fibrillin 1	0.0051	0.0038	0.0049
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0409	0.251	1
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.4463
Schistosoma mansoni	immunophilin	0.0053	0.005	0.0082
Leishmania major	kinesin, putative	0.0063	0.0117	0.1181
Brugia malayi	hypothetical protein	0.0241	0.1351	0.1318
Loa Loa (eye worm)	calpain family protein 1	0.0175	0.0892	0.0892
Giardia lamblia	Cathepsin B precursor	0.0135	0.0617	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0151	0.0113
Trypanosoma brucei	calpain-like protein, putative	0.009	0.0303	0.4463
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.009	0.0303	0.4463
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0706	0.0706
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.0367	0.0367
Plasmodium vivax	calpain, putative	0.009	0.0303	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.1028
Echinococcus multilocularis	integrin alpha ps	0.0086	0.0276	0.0353
Brugia malayi	Integrin alpha pat-2 precursor	0.0179	0.0919	0.0884
Echinococcus multilocularis	integrin alpha ps	0.0179	0.0919	0.1176
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0053	0.005	0.0012
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0409	0.251	0.4086
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0038	0.0038
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0053	0.005	0.0064
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.0367	0.033
Echinococcus granulosus	adam	0.0051	0.0038	0.0049
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0409	0.251	0.4086
Trypanosoma cruzi	kinesin, putative	0.0063	0.0117	0.0272
Schistosoma mansoni	integrin alpha-ps	0.0093	0.0327	0.0532
Echinococcus granulosus	fibrillin 2	0.0051	0.0038	0.0049
Echinococcus granulosus	calpain A	0.0251	0.1421	0.182
Schistosoma mansoni	integrin alpha	0.0179	0.0919	0.1495
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0135	0.0617	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0409	0.251	0.2482
Brugia malayi	calpain 7	0.009	0.0303	0.0266
Schistosoma mansoni	integrin beta subunit	0.0935	0.6144	1
Schistosoma mansoni	calpain-7 (C02 family)	0.009	0.0303	0.0494
Echinococcus granulosus	cathepsin b	0.0409	0.251	0.3214
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0053	0.005	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.4463
Loa Loa (eye worm)	calpain	0.009	0.0303	0.0303
Onchocerca volvulus		0.0148	0.0706	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0135	0.0617	1
Echinococcus multilocularis	adam	0.0051	0.0038	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0151	0.0151
Schistosoma mansoni	calpain C (C02 family)	0.009	0.0303	0.0494
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0086	0.0276	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0327	0.0327
Echinococcus multilocularis	calpain A	0.0251	0.1421	0.182
Echinococcus multilocularis	geminin	0.0174	0.0886	0.1134
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0053	0.005	0.0064
Toxoplasma gondii	cathepsin B	0.0135	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.0409	0.251	0.251
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0276	0.0276
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.009	0.0303	0.1028
Loa Loa (eye worm)	calpain family protein 1	0.0237	0.1325	0.1325
Echinococcus multilocularis	fibrillin 1	0.0051	0.0038	0.0049
Schistosoma mansoni	Mername-AA248 (C02 family)	0.009	0.0303	0.0494
Loa Loa (eye worm)	hypothetical protein	0.0211	0.1139	0.1139
Echinococcus granulosus	calpain 5	0.009	0.0303	0.0388
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.009	0.0303	0.1028
Entamoeba histolytica	protein kinase, putative	0.0063	0.0117	1
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0053	0.005	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0237	0.1325	0.1325
Echinococcus multilocularis	fk506 binding protein	0.0053	0.005	0.0064
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.009	0.0303	0.1028
Brugia malayi	calpain family protein 1	0.0237	0.1325	0.1292
Echinococcus multilocularis	calpain family protein 1, d	0.0175	0.0892	0.1142
Giardia lamblia	Cathepsin B precursor	0.0135	0.0617	1
Loa Loa (eye worm)	integrin alpha pat-2	0.0179	0.0919	0.0919
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.4463
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0327	0.0327
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0053	0.005	0.5
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0276	0.0276
Trypanosoma brucei	calpain-like protein, putative	0.009	0.0303	0.4463
Schistosoma mansoni	calpain (C02 family)	0.009	0.0303	0.0494
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.1028
Schistosoma mansoni	hypothetical protein	0.0174	0.0886	0.1442
Schistosoma mansoni	calpain-7 (C02 family)	0.009	0.0303	0.0494
Echinococcus granulosus	calpain 7 C02 family	0.009	0.0303	0.0388
Brugia malayi	calpain 5	0.0063	0.0117	0.0079
Giardia lamblia	Cathepsin B precursor	0.0135	0.0617	1
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0251	0.1421	0.182
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0135	0.0617	1
Trypanosoma cruzi	kinesin, putative	0.0063	0.0117	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0175	0.0892	0.0892
Schistosoma mansoni	immunophilin	0.0053	0.005	0.0082
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0053	0.005	0.0012
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0135	0.0617	0.2304
Schistosoma mansoni	integrin alpha-ps	0.0179	0.0919	0.1495
Echinococcus granulosus	cathepsin b	0.0409	0.251	0.3214
Echinococcus multilocularis	calpain 7 (C02 family)	0.009	0.0303	0.0388
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.1028
Brugia malayi	calpain family protein 1	0.0237	0.1325	0.1292
Schistosoma mansoni	hypothetical protein	0.0086	0.0276	0.0449
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.009	0.0303	0.1028
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.009	0.0303	0.1028
Echinococcus multilocularis	fibrillin 2	0.0051	0.0038	0.0049
Loa Loa (eye worm)	integrin beta-2	0.1493	1	1
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.009	0.0303	0.4463
Loa Loa (eye worm)	hypothetical protein	0.0241	0.1351	0.1351
Echinococcus multilocularis	integrin beta 2	0.1177	0.7811	1
Echinococcus multilocularis	cathepsin b	0.0409	0.251	0.3214
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0053	0.005	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0038	0.0038
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0241	0.1351	0.1351
Echinococcus granulosus	calpain A	0.009	0.0303	0.0388
Echinococcus granulosus	geminin	0.0174	0.0886	0.1134
Echinococcus multilocularis	integrin alpha ps	0.0179	0.0919	0.1176
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0053	0.005	0.0212
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0063	0.0117	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0251	0.1421	0.2313
Echinococcus multilocularis	integrin alpha 3	0.0086	0.0276	0.0353
Echinococcus multilocularis	protein jagged 2	0.0051	0.0038	0.0049
Echinococcus granulosus	integrin beta 2	0.1177	0.7811	1
Trichomonas vaginalis	immunophilin, putative	0.0053	0.005	0.0212
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0053	0.005	0.0212
Schistosoma mansoni	integrin alpha-4	0.0764	0.4963	0.8077
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0038	0.0038
Trypanosoma brucei	calpain-like protein, putative	0.009	0.0303	0.4463
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0038	0.0038
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0053	0.005	0.5
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0251	0.1421	0.182
Echinococcus granulosus	calpain	0.009	0.0303	0.0388
Schistosoma mansoni	hypothetical protein	0.0174	0.0886	0.1442
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.0367	0.033
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0053	0.005	0.0212
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0237	0.1325	0.2156
Echinococcus granulosus	integrin alpha ps	0.0179	0.0919	0.1176
Echinococcus multilocularis	hypothetical protein	0.009	0.0303	0.0388
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.0617	0.1004
Schistosoma mansoni	hypothetical protein	0.0068	0.0151	0.0246
Echinococcus multilocularis	calpain	0.009	0.0303	0.0388

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 310 nM	Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells	ChEMBL.	17964151
Ki (binding)	= 310 nM	Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells	ChEMBL.	17964151

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 460308