TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 593.196 | Formula: C30H42ClFN4O3S
H donors: 2 H acceptors: 3 LogP: 5.62 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N([C@@H]1CC[C@]2(C(C1)C2)c1cccc(c1)CNS(=O)(=O)C)CCN(C(C)C)C(C)C)Nc1ccc(c(c1)Cl)F
InChi: 1S/C30H42ClFN4O3S/c1-20(2)35(21(3)4)13-14-36(29(37)34-25-9-10-28(32)27(31)17-25)26-11-12-30(18-24(30)16-26)23-8-6-7-22(15-23)19-33-40(5,38)39/h6-10,15,17,20-21,24,26,33H,11-14,16,18-19H2,1-5H3,(H,34,37)/t24?,26-,30-/m1/s1
InChiKey: HSSCXHCWSGPAFF-JVIIYPEASA-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	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
Schistosoma mansoni	hypothetical protein	0.0124	0.0151	0.0145
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0277	0.0399	0.0922
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0124	0.0151	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0078	0.017
Entamoeba histolytica	hypothetical protein	0.0106	0.0121	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0068	0.0061	0.0156
Schistosoma mansoni	cathepsin D (A01 family)	0.0068	0.0061	0.0055
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.2326	0.371	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0106	0.0236
Mycobacterium leprae	PROBABLE HYDROLASE	0.0096	0.0106	0.0209
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.2671	0.4267	1
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0034	0.0006	0.0007
Plasmodium vivax	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.0361
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Brugia malayi	hypothetical protein	0.0068	0.0061	0.0129
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0287	0.0415	0.0959
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0124	0.0151	0.0341
Plasmodium falciparum	plasmepsin IX	0.0068	0.0061	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0078	0.017
Schistosoma mansoni	hypothetical protein	0.0124	0.0151	0.0145
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0143	0.0182	0.0177
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0175	0.0234	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.0361
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0049	0.003	0.5
Schistosoma mansoni	hypothetical protein	0.0124	0.0151	0.0145
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0079	0.0078	0.0073
Treponema pallidum	ribonucleotide-diphosphate reductase subunit beta	0.0143	0.0182	0.036
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.2326	0.371	1
Plasmodium falciparum	plasmepsin II	0.0068	0.0061	0.0074
Brugia malayi	Matrixin family protein	0.0079	0.0078	0.017
Chlamydia trachomatis	transcriptional repressor NrdR	0.0345	0.0508	0.0796
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0049	0.003	0.0001
Entamoeba histolytica	hypothetical protein	0.0106	0.0121	1
Plasmodium vivax	aspartyl proteinase, putative	0.0068	0.0061	0.0074
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0049	0.003	0.0057
Echinococcus multilocularis	kelch ECH associated protein 1	0.0277	0.0399	0.0922
Brugia malayi	Latrophilin receptor protein 2	0.0124	0.0151	0.0341
Loa Loa (eye worm)	aspartyl protease 6	0.0068	0.0061	0.0129
Plasmodium falciparum	plasmepsin VII	0.0068	0.0061	0.0074
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0124	0.0151	0.0341
Loa Loa (eye worm)	matrix metalloproteinase	0.0079	0.0078	0.017
Plasmodium vivax	aspartyl protease, putative	0.0068	0.0061	0.0074
Onchocerca volvulus		0.0079	0.0078	0.3353
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0034	0.0006	0.0007
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0124	0.0151	0.0341
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0049	0.003	0.0057
Brugia malayi	aspartic protease BmAsp-2, identical	0.0068	0.0061	0.0129
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0143	0.0182	0.0414
Brugia malayi	Matrixin family protein	0.0079	0.0078	0.017
Mycobacterium ulcerans	transcriptional regulator NrdR	0.0345	0.0508	0.1299
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.2326	0.371	1
Trypanosoma brucei	RNA helicase, putative	0.0101	0.0114	0.02
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0392	0.0584	0.1357
Onchocerca volvulus		0.0068	0.0061	0.2602
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0096	0.0106	0.0207
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0049	0.003	0.0057
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0124	0.0151	0.0341
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0106	0.0121	0.0271
Entamoeba histolytica	hypothetical protein	0.0106	0.0121	1
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.2671	0.4267	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0143	0.0182	0.0361
Onchocerca volvulus	Matrilysin homolog	0.0079	0.0078	0.3353
Onchocerca volvulus		0.0112	0.0132	0.5634
Toxoplasma gondii	aspartyl protease	0.0068	0.0061	0.0073
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.2671	0.4267	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0049	0.003	0.0072
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0049	0.003	0.0024
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0277	0.0399	0.0922
Schistosoma mansoni	hypothetical protein	0.0101	0.0114	0.0108
Plasmodium vivax	plasmepsin IV, putative	0.0068	0.0061	0.0074
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.2671	0.4267	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0068	0.0061	0.0129
Brugia malayi	Matrixin family protein	0.0079	0.0078	0.017
Plasmodium vivax	aspartyl protease, putative	0.0068	0.0061	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0061	0.0129
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0068	0.0061	0.0129
Toxoplasma gondii	aspartyl protease ASP3	0.0068	0.0061	0.0073
Schistosoma mansoni	cathepsin D (A01 family)	0.0068	0.0061	0.0055
Echinococcus multilocularis	kelch ECH associated protein 1	0.0277	0.0399	0.0922
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0078	0.017
Brugia malayi	Hemopexin family protein	0.0112	0.0132	0.0295
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0143	0.0182	0.0414
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0049	0.003	0.0057
Echinococcus multilocularis	GPCR, family 2	0.0124	0.0151	0.0341
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0392	0.0584	0.1357
Plasmodium vivax	aspartyl protease, putative	0.0068	0.0061	0.0074
Schistosoma mansoni	transcription factor LCR-F1	0.0106	0.0121	0.0116
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.1131	0.1778	0.1773
Loa Loa (eye worm)	matrixin family protein	0.0175	0.0234	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0151	0.0341
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0068	0.0061	0.0073
Plasmodium falciparum	plasmepsin III	0.0068	0.0061	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0392	0.0584	0.1357
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.2671	0.4267	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0049	0.003	0.0001
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.2326	0.371	1
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0143	0.0182	0.036
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0061	0.0129
Plasmodium vivax	plasmepsin V, putative	0.0068	0.0061	0.0074
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0392	0.0584	0.1357
Entamoeba histolytica	hypothetical protein	0.0106	0.0121	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0049	0.003	0.0072
Plasmodium falciparum	plasmepsin VI	0.0068	0.0061	0.0074
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0068	0.0061	0.0129
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.2671	0.4267	1
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.2671	0.4267	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0143	0.0182	0.0361
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.2671	0.4267	0.4264
Loa Loa (eye worm)	hypothetical protein	0.0049	0.003	0.0057
Brugia malayi	aspartic protease BmAsp-1, identical	0.0068	0.0061	0.0129
Brugia malayi	hypothetical protein	0.0068	0.0061	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0061	0.0129
Plasmodium falciparum	plasmepsin IV	0.0068	0.0061	0.0074
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0083	0.0085	0.008
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.2671	0.4267	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0049	0.003	0.1279
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.2326	0.371	1
Schistosoma mansoni	hypothetical protein	0.0278	0.04	0.0394
Loa Loa (eye worm)	matrixin family protein	0.0191	0.0259	0.0595
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.2671	0.4267	1
Schistosoma mansoni	hypothetical protein	0.0106	0.0121	0.0116
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0096	0.0106	0.0236
Brugia malayi	ribonucleotide reductase 2	0.0143	0.0182	0.0414
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.036
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Plasmodium vivax	RNA helicase-1, putative	0.0049	0.003	0.0001
Mycobacterium tuberculosis	Probable transcriptional regulatory protein NrdR	0.0345	0.0508	0.1298
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0106	0.0121	0.0271
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.2671	0.4267	1
Brugia malayi	hypothetical protein	0.0106	0.0121	0.0271
Echinococcus multilocularis	Kelch repeat type 1	0.0278	0.04	0.0925
Schistosoma mansoni	serine-type protease inhibitor	0.0447	0.0673	0.0667
Brugia malayi	latrophilin 2 splice variant baaae	0.0268	0.0384	0.0887
Brugia malayi	Pepsin A precursor	0.0068	0.0061	0.0129
Toxoplasma gondii	aspartyl protease ASP1	0.0068	0.0061	0.0073
Mycobacterium leprae	conserved hypothetical protein	0.0345	0.0508	0.1299
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0049	0.003	0.0072
Schistosoma mansoni	hypothetical protein	0.0112	0.0132	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0268	0.0384	0.0887
Mycobacterium ulcerans	hydrolase	0.0096	0.0106	0.0209
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0124	0.0151	0.0341
Schistosoma mansoni	hypothetical protein	0.0124	0.0151	0.0145
Echinococcus granulosus	GPCR family 2	0.0124	0.0151	0.0341
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0068	0.0061	0.0129
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Plasmodium falciparum	plasmepsin V	0.0068	0.0061	0.0074
Brugia malayi	Matrixin family protein	0.0079	0.0078	0.017
Plasmodium vivax	aspartyl proteinase, putative	0.0068	0.0061	0.0074
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0287	0.0415	0.0959
Plasmodium falciparum	plasmepsin I	0.0068	0.0061	0.0074
Onchocerca volvulus		0.0068	0.0061	0.2602
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.2671	0.4267	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Brugia malayi	eukaryotic initiation factor 4A	0.0049	0.003	0.0057
Plasmodium falciparum	plasmepsin VIII, putative	0.0068	0.0061	0.0074
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0068	0.0061	0.0073
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.036
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.036
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.036
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0143	0.0182	0.0414
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0143	0.0182	0.0414
Schistosoma mansoni	serine-type protease inhibitor	0.0447	0.0673	0.0667
Onchocerca volvulus	Matrilysin homolog	0.0175	0.0234	1
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0143	0.0182	0.0361
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0049	0.003	0.0024
Brugia malayi	Matrixin family protein	0.0191	0.0259	0.0595
Schistosoma mansoni	memapsin-2 (A01 family)	0.1695	0.269	0.2686
Plasmodium falciparum	plasmepsin X	0.0068	0.0061	0.0074
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0143	0.0182	0.0414
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0068	0.0061	0.0129
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.2671	0.4267	1
Echinococcus granulosus	kelch ECH associated protein 1	0.0277	0.0399	0.0922
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0143	0.0182	0.0361
Schistosoma mansoni	hypothetical protein	0.0268	0.0384	0.0378
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0068	0.0061	0.0055
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0714	0.1104	0.2535
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0836	0.1302	0.3458

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition	= 17 %	Inhibition of hERG expressed in CHO cells at 1.5 ug/mL by rubidium efflux assay	ChEMBL.	17572094
Inhibition	= 17 %	Inhibition of hERG expressed in CHO cells at 1.5 ug/mL by rubidium efflux assay	ChEMBL.	17572094
Inhibition	= 46 %	Inhibition of hERG expressed in CHO cells at 5 ug/mL by rubidium efflux assay	ChEMBL.	17572094
Inhibition	= 46 %	Inhibition of hERG expressed in CHO cells at 5 ug/mL by rubidium efflux assay	ChEMBL.	17572094
Ki (binding)	= 18 nM	Displacement of [125I]MCH from MCHR1 expressed in CHO cells	ChEMBL.	17572094
Ki (binding)	= 18 nM	Displacement of [125I]MCH from MCHR1 expressed in CHO cells	ChEMBL.	17572094

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: CHEMBL375465

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 425317