TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.126 | Formula: C30H41ClN4O
H donors: 2 H acceptors: 2 LogP: 7.48 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCC(c1ccc(cc1)C(C)C)(NC(=O)c1c(C)nn2c1N[C@H](CC2(C)C)c1ccccc1)CC.Cl
InChi: 1S/C30H40N4O.ClH/c1-8-30(9-2,24-17-15-22(16-18-24)20(3)4)32-28(35)26-21(5)33-34-27(26)31-25(19-29(34,6)7)23-13-11-10-12-14-23;/h10-18,20,25,31H,8-9,19H2,1-7H3,(H,32,35);1H/t25-;/m1./s1
InChiKey: JPOKHIDDMJCGOZ-VQIWEWKSSA-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	calcium-sensing receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Metabotropic glutamate receptor 7 precursor, putative	Get druggable targets OG5_127276	All targets in OG5_127276
Schistosoma japonicum	Metabotropic glutamate receptor 7 precursor, putative	Get druggable targets OG5_127276	All targets in OG5_127276
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127276	All targets in OG5_127276

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)	voltage and ligand gated potassium channel	0.0129	0.0222	0.0222
Brugia malayi	Presenilin-like protein At2g29900	0.0311	0.0661	0.0661
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0136	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Brugia malayi	nuclear receptor RXR	0.0136	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	0.0889	0.2056	1
Schistosoma mansoni	thyroid hormone receptor	0.0287	0.0603	0.12
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0287	0.0603	0.12
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0287	0.0603	0.0603
Brugia malayi	hypothetical protein	0.0136	0.0237	0.0237
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0287	0.0603	0.12
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0136	0.0237	0.0471
Brugia malayi	Nuclear hormone receptor E75	0.0136	0.0237	0.0237
Schistosoma mansoni	gamma-secretase subunit aph-1	0.212	0.5028	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0152	0.0276	0.0549
Brugia malayi	tailless protein	0.0136	0.0237	0.0237
Echinococcus multilocularis	FTZ F1 alpha	0.0287	0.0603	0.12
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0889	0.2056	1
Schistosoma mansoni	hypothetical protein	0.0433	0.0956	0.1901
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0152	0.0276	0.0549
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0136	0.0237	0.0471
Brugia malayi	hypothetical protein	0.0311	0.0661	0.0661
Echinococcus granulosus	gamma secretase subunit aph 1	0.212	0.5028	1
Brugia malayi	hypothetical protein	0.0433	0.0956	0.0956
Echinococcus multilocularis	presenilin	0.0889	0.2056	0.4089
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0287	0.0603	0.0603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0287	0.0603	0.0603
Echinococcus granulosus	ecdysone induced protein 78C	0.0287	0.0603	0.12
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0276	0.0276
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0287	0.0603	0.0603
Brugia malayi	photoreceptor-specific nuclear receptor	0.0287	0.0603	0.0603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0287	0.0603	0.0603
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0538	0.1209	0.2404
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0276	0.0276
Brugia malayi	hypothetical protein	0.0152	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0152	0.0276	0.0276
Brugia malayi	steroid hormone receptor	0.0287	0.0603	0.0603
Brugia malayi	nuclear receptor NHR-88	0.0287	0.0603	0.0603
Schistosoma mansoni	nuclear hormone receptor	0.0287	0.0603	0.12
Brugia malayi	orphan nuclear receptor NR2E1	0.0136	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0112	0.0181	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Brugia malayi	Nuclear hormone receptor E75	0.0136	0.0237	0.0237
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0129	0.0222	0.0442
Loa Loa (eye worm)	hypothetical protein	0.0433	0.0956	0.0956
Echinococcus multilocularis	presenilin enhancer 2	0.0834	0.1924	0.3827
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0136	0.0237	0.0471
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0011	0.0022
Trypanosoma cruzi	Aph-1 protein, putative	0.0826	0.1904	0.9136
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0011	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0287	0.0603	0.12
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0889	0.2056	1
Schistosoma mansoni	retinoic acid receptor RXR	0.069	0.1575	0.3133
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	0.0889	0.2056	0.4089
Brugia malayi	nuclear hormone receptor family member odr-7	0.0136	0.0237	0.0237
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0129	0.0222	0.0442
Schistosoma mansoni	nuclear receptor	0.0136	0.0237	0.0471
Schistosoma mansoni	hypothetical protein	0.0042	0.0011	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0287	0.0603	0.0603
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.212	0.5028	0.5028
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0287	0.0603	0.12
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0287	0.0603	0.12
Brugia malayi	nuclear hormone receptor	0.0136	0.0237	0.0237
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0287	0.0603	0.0603
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0287	0.0603	0.12
Entamoeba histolytica	hypothetical protein	0.0159	0.0294	0.1383
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0152	0.0276	0.0549
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0136	0.0237	0.0471
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0287	0.0603	0.0603
Echinococcus granulosus	nicalin	0.0159	0.0294	0.0584
Onchocerca volvulus	Bile acid receptor homolog	0.4179	1	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0276	0.0276
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0889	0.2056	1
Echinococcus multilocularis	Nicastrin	0.0433	0.0956	0.1901
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0287	0.0603	0.12
Brugia malayi	hypothetical protein	0.0152	0.0276	0.0276
Echinococcus multilocularis	nuclear receptor nhr 48	0.0136	0.0237	0.0471
Brugia malayi	Presenilin spe-4	0.0311	0.0661	0.0661
Trichomonas vaginalis	Nicastrin precursor, putative	0.0433	0.0956	0.4067
Schistosoma mansoni	nuclear receptor	0.0136	0.0237	0.0471
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0152	0.0276	0.0549
Loa Loa (eye worm)	gamma-secretase subunit pen-2	0.0834	0.1924	0.1924
Brugia malayi	hypothetical protein	0.0042	0.0011	0.0011
Brugia malayi	nuclear hormone receptor	0.0287	0.0603	0.0603
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0011	0.0022
Brugia malayi	nuclear receptor NHR-67	0.0136	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Schistosoma mansoni	metabotropic glutamate receptor	0.02	0.0392	0.078
Brugia malayi	Nuclear hormone receptor-like 1	0.0152	0.0276	0.0276
Loa Loa (eye worm)	DR-78	0.0136	0.0237	0.0237
Schistosoma mansoni	voltage-gated potassium channel	0.0141	0.0251	0.0499
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0287	0.0603	0.12
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0287	0.0603	0.0376
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0287	0.0603	0.12
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0287	0.0603	0.0603
Onchocerca volvulus		0.0287	0.0603	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Brugia malayi	Nuclear hormone receptor-like 1	0.0287	0.0603	0.0603
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.069	0.1575	0.3133
Loa Loa (eye worm)	nuclear hormone receptor	0.0136	0.0237	0.0237
Trypanosoma brucei	Presenilin enhancer-2 subunit of gamma secretase, putative	0.0251	0.0516	0.1259
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0136	0.0237	0.0471
Trichomonas vaginalis	Nicastrin precursor, putative	0.0433	0.0956	0.4067
Brugia malayi	nuclear receptor RXR	0.0152	0.0276	0.0276
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0287	0.0603	0.0603
Echinococcus granulosus	presenilin enhancer 2	0.0834	0.1924	0.3827
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0287	0.0603	0.0603
Schistosoma mansoni	voltage-gated potassium channel	0.0141	0.0251	0.0499
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0889	0.2056	1
Schistosoma mansoni	nuclear hormone receptor	0.0136	0.0237	0.0471
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0287	0.0603	0.0603
Brugia malayi	hypothetical protein	0.0433	0.0956	0.0956
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0287	0.0603	0.12
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Entamoeba histolytica	presenilin 1 peptidase, putative	0.0889	0.2056	1
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Schistosoma mansoni	nuclear hormone receptor	0.0136	0.0237	0.0471
Trypanosoma brucei	Aph-1 protein, putative	0.0826	0.1904	0.9136
Trypanosoma cruzi	Aph-1 protein, putative	0.0826	0.1904	0.9136
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0287	0.0603	0.12
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0136	0.0237	0.0471
Toxoplasma gondii	hypothetical protein	0.0311	0.0661	1
Echinococcus multilocularis	nicalin	0.0159	0.0294	0.0584
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0136	0.0237	0.0471
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0287	0.0603	0.12
Brugia malayi	hypothetical protein	0.0311	0.0661	0.0661
Brugia malayi	conserved hypotetical protein	0.0136	0.0237	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Brugia malayi	Steroid receptor seven-up type 2	0.0287	0.0603	0.0603
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	0.0889	0.2056	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0136	0.0237	0.0471
Echinococcus granulosus	nuclear receptor nhr 48	0.0136	0.0237	0.0471
Brugia malayi	hypothetical protein	0.0136	0.0237	0.0237
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0889	0.2056	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0287	0.0603	0.0603
Loa Loa (eye worm)	steroid hormone receptor	0.0287	0.0603	0.0603
Echinococcus granulosus	FTZ F1 alpha	0.0287	0.0603	0.12
Echinococcus multilocularis	gamma secretase subunit aph 1	0.212	0.5028	1
Brugia malayi	gamma-secretase subunit pen-2	0.0834	0.1924	0.1924
Loa Loa (eye worm)	hypothetical protein	0.4179	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0287	0.0603	0.12
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0136	0.0237	0.0471
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0287	0.0603	0.0603
Schistosoma mansoni	thyroid hormone receptor	0.0287	0.0603	0.12
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0136	0.0237	0.0237
Brugia malayi	Nuclear hormone receptor-like 1	0.0152	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Loa Loa (eye worm)	presenilin spe-4	0.0311	0.0661	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0287	0.0603	0.12
Echinococcus multilocularis	Nicastrin	0.0433	0.0956	0.1901
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0136	0.0237	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0287	0.0603	0.0603
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0287	0.0603	0.12
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0136	0.0237	0.0237
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0287	0.0603	0.12
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0287	0.0603	0.12
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0136	0.0237	0.0237
Brugia malayi	ecdysone receptor	0.0136	0.0237	0.0237
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0287	0.0603	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0287	0.0603	0.0603
Schistosoma mansoni	nuclear receptor nhr-48	0.0136	0.0237	0.0471
Echinococcus multilocularis	ecdysone induced protein 78C	0.0287	0.0603	0.12
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Onchocerca volvulus	Protein ultraspiracle homolog	0.0287	0.0603	0.0376
Brugia malayi	Presenilin family protein	0.0889	0.2056	0.2056
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0287	0.0603	0.0603
Echinococcus granulosus	Nicastrin	0.0433	0.0956	0.1901
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0276	0.0276
Brugia malayi	nuclear receptor NHR-88	0.0136	0.0237	0.0237
Schistosoma mansoni	zinc finger protein	0.0136	0.0237	0.0471
Schistosoma mansoni	coup transcription factor	0.0287	0.0603	0.12
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0237	0.0237
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0129	0.0222	0.0222
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0136	0.0237	0.0471
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0603	0.0603
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0287	0.0603	0.0603
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0287	0.0603	0.0603
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0287	0.0603	0.12
Brugia malayi	Presenilin spe-4	0.0311	0.0661	0.0661
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0287	0.0603	0.12
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0287	0.0603	0.12
Brugia malayi	Presenilin spe-4	0.0311	0.0661	0.0661
Brugia malayi	gamma-secretase subunit aph-1	0.212	0.5028	0.5028
Brugia malayi	hypothetical protein	0.0311	0.0661	0.0661
Echinococcus granulosus	presenilin	0.0889	0.2056	0.4089
Schistosoma mansoni	RAR-like nuclear receptor	0.0287	0.0603	0.12

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.7 nM	Antagonist activity at CaSR expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding after 10 mins by scintillation counting	ChEMBL.	21353570

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: CHEMBL1689051

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 1495708