TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 607.636 | Formula: C33H36Cl2N4OS
H donors: 2 H acceptors: 1 LogP: 6.7 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(c(c1)Cl)C[C@H](C(=O)N1CCN(CC1)c1ccccc1CNCCc1cccs1)NCc1ccccc1
InChi: 1S/C33H36Cl2N4OS/c34-28-13-12-26(30(35)22-28)21-31(37-23-25-7-2-1-3-8-25)33(40)39-18-16-38(17-19-39)32-11-5-4-9-27(32)24-36-15-14-29-10-6-20-41-29/h1-13,20,22,31,36-37H,14-19,21,23-24H2/t31-/m1/s1
InChiKey: PUMWIWZNRUYPJW-WJOKGBTCSA-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
Loa Loa (eye worm)	hypothetical protein	0.0433	1	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0004	0.0001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0368	0.0367
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0368	1
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0368	0.0385
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0449	0.7578
Echinococcus multilocularis	axis inhibition protein axin	0.0019	0.0368	0.0385
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0019	0.0368	0.0385
Echinococcus multilocularis	regulator of G protein signaling 7	0.0019	0.0368	0.0385
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0004	0.0001	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0592	0.0591
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0004	0.0001	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0019	0.0368	0.0385
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0019	0.0368	0.0385
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0368	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0368	1
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0019	0.0368	0.0385
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0127	0.0132
Loa Loa (eye worm)	RGS-3 protein	0.0019	0.0368	0.0367
Echinococcus multilocularis	regulator of G protein signaling	0.0019	0.0368	0.0385
Echinococcus multilocularis	axis inhibition protein axin	0.0019	0.0368	0.0385
Echinococcus granulosus	dnaJ subfamily B	0.0413	0.9513	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0085	0.0089
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0015	0.0014
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0004	0.0001	0.5
Echinococcus granulosus	multidrug resistance associated protein 4	0.0011	0.0174	0.0182
Leishmania major	pentamidine resistance protein 1	0.0014	0.0251	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0368	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0004	0.0001	0.5
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0011	0.0174	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0368	0.0367
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0019	0.0368	0.6207
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0071	0.1923
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0368	1
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0004	0.0001	0.5
Echinococcus multilocularis	regulator of G protein signaling 3	0.0019	0.0368	0.0385
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0251	0.0263
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0251	1
Loa Loa (eye worm)	PXA domain-containing protein	0.0019	0.0368	0.0367
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0019	0.0368	0.0385
Echinococcus granulosus	multidrug resistance associated protein 1	0.0014	0.0251	0.0263
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0004	0.0001	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0251	1
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0004	0.0001	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0368	0.0385
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0019	0.0368	0.0367
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0004	0.0001	0.5
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0019	0.0368	0.0385
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0014	0.0251	0.0263
Schistosoma mansoni	serine/threonine protein kinase	0.0019	0.0368	0.0385
Entamoeba histolytica	hypothetical protein	0.0019	0.0368	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0433	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0251	0.025
Entamoeba histolytica	hypothetical protein	0.0019	0.0368	1
Echinococcus granulosus	regulator of G protein signaling 3	0.0019	0.0368	0.0385
Schistosoma mansoni	hypothetical protein	0.0413	0.9513	1
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0019	0.0368	0.0385
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0014	0.0251	1
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0004	0.0001	0.5
Echinococcus granulosus	expressed protein	0.0376	0.8674	0.9118
Leishmania major	p-glycoprotein e	0.0014	0.0251	1
Trypanosoma cruzi	hypothetical protein	0.0011	0.0174	0.6908
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Schistosoma mansoni	cpg binding protein	0.0029	0.0592	0.0621
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0004	0.0001	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0019	0.0368	0.0385
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0004	0.0001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0433	1	1
Toxoplasma gondii	hypothetical protein	0.0433	1	1
Echinococcus multilocularis	expressed protein	0.0376	0.8674	0.9118
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0004	0.0001	0.5
Trypanosoma brucei	multidrug resistance protein E	0.0014	0.0251	1
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0004	0.0001	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0124	0.2078
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0004	0.0001	0.5
Trypanosoma brucei	p-glycoprotein	0.0014	0.0251	1
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0019	0.0368	0.0385
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0004	0.0001	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0004	0.0001	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0004	0.0001	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0019	0.0368	0.0385
Mycobacterium leprae	putative cytochrome p450	0.0004	0.0001	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0251	0.025
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.1347	0.1415
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0019	0.0368	0.0385
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0071	0.1923
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0592	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0004	0.0001	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0449	0.0448
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0251	1
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0004	0.0001	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0071	0.1923
Echinococcus granulosus	axis inhibition protein axin	0.0019	0.0368	0.0385
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0368	0.0367
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0085	0.0089
Echinococcus granulosus	regulator of G protein signaling 3	0.0019	0.0368	0.0385
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0251	0.0263
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0127	0.0125
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0004	0.0001	0.5
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0019	0.0368	0.0367
Schistosoma mansoni	regulator of G protein signaling	0.0019	0.0368	0.0385
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0004	0.0001	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Brugia malayi	PXA domain containing protein	0.0019	0.0368	0.6207
Schistosoma mansoni	regulator of G protein signaling	0.0019	0.0368	0.0385
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0004	0.0001	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0014	0.0251	0.025
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0004	0.0001	0.5
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0011	0.0177	0.0176
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0014	0.0251	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0085	0.0089
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1194	0.1193
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0004	0.0001	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0085	0.0089
Schistosoma mansoni	cpg binding protein	0.0031	0.063	0.0661
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0004	0.0001	0.5
Giardia lamblia	MRP-like ABC transporter	0.0014	0.0251	1
Trichomonas vaginalis	conserved hypothetical protein	0.0019	0.0368	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0004	0.0001	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0019	0.0368	0.6207
Leishmania major	ABC-thiol transporter	0.0014	0.0251	1
Schistosoma mansoni	cpg binding protein	0.0031	0.063	0.0661
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0014	0.0251	0.025
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0251	1
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0019	0.0368	0.6207
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0004	0.0001	0.5
Echinococcus multilocularis	regulator of G protein signaling 3	0.0019	0.0368	0.0385
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0019	0.0368	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0014	0.0251	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0127	0.0132
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0251	0.0263
Schistosoma mansoni	regulator of G protein signaling	0.0019	0.0368	0.0385
Echinococcus granulosus	cpg binding protein	0.0031	0.063	0.0661
Giardia lamblia	ABC transporter, putative	0.0014	0.0251	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0368	0.0367
Brugia malayi	A-kinase anchor protein 10, precursor	0.0019	0.0368	0.6207
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0071	0.1923
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0004	0.0001	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0004	0.0001	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0004	0.0001	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Brugia malayi	multidrug resistance related protein 1	0.0014	0.0251	0.4238
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0004	0.0001	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0085	0.0089
Trichomonas vaginalis	helicase, putative	0.0007	0.0071	0.1923
Brugia malayi	hypothetical protein	0.0019	0.0368	0.6207
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0004	0.0001	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0014	0.0251	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0368	0.0367
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0249	0.0248
Echinococcus granulosus	axis inhibition protein axin	0.0019	0.0368	0.0385
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0004	0.0001	0.5
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0004	0.0001	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0071	0.1923
Echinococcus multilocularis	cpg binding protein	0.0031	0.063	0.0661
Echinococcus granulosus	multidrug resistance associated protein 7	0.0014	0.0251	0.0263
Schistosoma mansoni	regulator of G protein signaling	0.0019	0.0368	0.0385
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0004	0.0001	0.5
Schistosoma mansoni	axis inhibition protein axin	0.0019	0.0368	0.0385
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0014	0.0251	1
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0004	0.0001	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Brugia malayi	PXA domain containing protein	0.0019	0.0368	0.6207
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0368	0.0367
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0004	0.0001	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0014	0.0251	0.4238
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0071	0.1923
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0019	0.0368	0.6207
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0004	0.0001	0.5
Schistosoma mansoni	z-protein (S1r protein)	0.0019	0.0368	0.0385
Echinococcus granulosus	Regulator of G protein signaling 20	0.0019	0.0368	0.0385
Brugia malayi	hypothetical protein	0.0019	0.0368	0.6207
Schistosoma mansoni	axis inhibition protein axin	0.0019	0.0368	0.0385
Echinococcus multilocularis	dnaJ subfamily B	0.0413	0.9513	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0014	0.0251	1
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0251	0.0263
Onchocerca volvulus		0.0029	0.0592	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0071	0.1923
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0004	0.0001	0.5
Entamoeba histolytica	hypothetical protein	0.0019	0.0368	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0071	0.1923
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0004	0.0001	0.5
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0014	0.0251	0.0263
Brugia malayi	regulator of G-protein signaling rgs-7	0.0019	0.0368	0.6207
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0014	0.0251	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0019	0.0368	0.0385
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0004	0.0001	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0019	0.0368	0.0367
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0071	0.1923

Activities

Activity type	Activity value	Assay description	Source	Reference
IA (functional)	< 3 %	Intrinsic activity towards human alpha-MSH stimulated cAMP level in CHO cells by 10 uM compound	ChEMBL.	15863313
IA (functional)	< 3 %	Intrinsic activity towards human alpha-MSH stimulated cAMP level in CHO cells by 10 uM compound	ChEMBL.	15863313
Ki (binding)	= 31 nM	Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]-NDP-MSH as radioligand	ChEMBL.	15863313
Ki (binding)	= 31 nM	Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]-NDP-MSH as radioligand	ChEMBL.	15863313

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: CHEMBL435933

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 338385