TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.654 | Formula: C29H32N4O4S
H donors: 2 H acceptors: 3 LogP: 5.81 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=C(C)NC(=C(C1c1cnc(n1Nc1ccccc1)SC)C(=O)OCCCc1ccccc1)C
InChi: 1S/C29H32N4O4S/c1-19-24(27(34)36-3)26(23-18-30-29(38-4)33(23)32-22-15-9-6-10-16-22)25(20(2)31-19)28(35)37-17-11-14-21-12-7-5-8-13-21/h5-10,12-13,15-16,18,26,31-32H,11,14,17H2,1-4H3
InChiKey: DGSQGDFAIYDMJB-UHFFFAOYSA-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
Cavia porcellus	Voltage-dependent L-type calcium channel subunit alpha-1C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	Get druggable targets OG5_126791	All targets in OG5_126791
Loa Loa (eye worm)	voltage-dependent calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus granulosus	voltage dependent calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	Get druggable targets OG5_126791	All targets in OG5_126791
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126791	All targets in OG5_126791
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent N-type calcium channel subunit alpha-1B, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus granulosus	voltage dependent calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	expressed protein	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	Get druggable targets OG5_126791	All targets in OG5_126791
Toxoplasma gondii	transporter, cation channel family protein	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	Get druggable targets OG5_126791	All targets in OG5_126791
Trypanosoma brucei gambiense	calcium channel protein, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent calcium channel type D subunit alpha-1, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent calcium channel type D subunit alpha-1, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent calcium channel type A subunit alpha-1, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	expressed protein	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma mansoni	high voltage-activated calcium channel Cav1	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent calcium channel type A subunit alpha-1, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Loa Loa (eye worm)	calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126791	All targets in OG5_126791
Toxoplasma gondii	hypothetical protein	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Trypanosoma congolense	Voltage-dependent calcium channel subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Muscle calcium channel subunit alpha-1, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Trypanosoma brucei	Voltage-dependent calcium channel subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma japonicum	Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus multilocularis	voltage dependent calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Neospora caninum	hypothetical protein	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Echinococcus multilocularis	voltage dependent calcium channel	Get druggable targets OG5_126791	All targets in OG5_126791
Trypanosoma cruzi	Voltage-dependent calcium channel subunit, putative	Get druggable targets OG5_126791	All targets in OG5_126791
Schistosoma mansoni	voltage-gated cation channel	Get druggable targets OG5_126791	All targets in OG5_126791

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	cd63 antigen-like	Voltage-dependent L-type calcium channel subunit alpha-1C	169 aa	181 aa	22.1 %
Onchocerca volvulus	60S acidic ribosomal protein P2 homolog	Voltage-dependent L-type calcium channel subunit alpha-1C	169 aa	144 aa	24.3 %
Echinococcus multilocularis	sodium channel protein	Voltage-dependent L-type calcium channel subunit alpha-1C	169 aa	145 aa	25.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0286	0.012	0.008
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Schistosoma mansoni	unc-13 (munc13)	0.0286	0.012	0.012
Schistosoma mansoni	hypothetical protein	0.0286	0.012	0.012
Echinococcus granulosus	neuroglian	0.0279	0.0112	0.0071
Toxoplasma gondii	microneme protein MIC17B	0.0365	0.0218	0.0147
Brugia malayi	RhoGAP domain containing protein	0.0286	0.012	0.0083
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0286	0.012	0.008
Echinococcus granulosus	protein kinase c epsilon type	0.0286	0.012	0.008
Onchocerca volvulus		0.0365	0.0218	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Brugia malayi	diacylglycerol kinase	0.0286	0.012	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0286	0.012	0.012
Onchocerca volvulus		0.0365	0.0218	0.0252
Brugia malayi	Protein kinase c protein 2	0.0286	0.012	0.0083
Toxoplasma gondii	microneme protein, putative	0.0365	0.0218	0.0147
Schistosoma mansoni	protein kinase C mu	0.0286	0.012	0.012
Echinococcus granulosus	protein kinase c eta type	0.0286	0.012	0.008
Schistosoma mansoni	diacylglycerol kinase theta	0.0286	0.012	0.012
Onchocerca volvulus		0.0365	0.0218	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Brugia malayi	Raf kinase	0.7945	0.9644	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0295	0.0131	0.0091
Brugia malayi	diacylglycerol kinase	0.0286	0.012	0.0083
Onchocerca volvulus		0.0365	0.0218	0.0252
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Echinococcus multilocularis	protein kinase c iota type	0.0286	0.012	0.008
Schistosoma mansoni	nephrin	0.0279	0.0112	0.0112
Schistosoma mansoni	diacylglycerol kinase theta	0.0286	0.012	0.012
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Echinococcus multilocularis	myotubularin protein 13	0.0286	0.012	0.008
Toxoplasma gondii	microneme protein MIC4	0.0365	0.0218	0.0147
Schistosoma mansoni	atypical protein kinase C	0.0286	0.012	0.012
Echinococcus granulosus	myotubularin protein 13	0.0286	0.012	0.008
Brugia malayi	Pleckstrin Homology Domain	0.0286	0.012	0.0083
Echinococcus multilocularis	raf serine:threonine protein kinase	0.8231	1	1
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0365	0.0218	0.0147
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0365	0.0218	0.0147
Echinococcus multilocularis	roundabout 2	0.0352	0.0202	0.0162
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Entamoeba histolytica	diacylglycerol kinase, putative	0.0286	0.012	0.5
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0286	0.012	0.008
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Toxoplasma gondii	hypothetical protein	0.0365	0.0218	0.0147
Entamoeba histolytica	diacylglycerol kinase, putative	0.0286	0.012	0.5
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.4676	0.5578	0.5602
Brugia malayi	Ras association domain family 1 isoform A	0.0286	0.012	0.0083
Loa Loa (eye worm)	raf kinase	0.8171	0.9925	1
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Schistosoma mansoni	vesicular amine transporter	0.0229	0.0048	0.0048
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Schistosoma mansoni	protein kinase C	0.0286	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Echinococcus multilocularis	protein kinase c epsilon type	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0352	0.0202	0.0163
Schistosoma mansoni	serine/threonine protein kinase	0.0286	0.012	0.012
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Toxoplasma gondii	PAN domain-containing protein	0.0365	0.0218	0.0147
Onchocerca volvulus		0.0365	0.0218	0.0252
Brugia malayi	Variant SH3 domain containing protein	0.0286	0.012	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Toxoplasma gondii	PAN domain-containing protein	0.5676	0.6822	1
Loa Loa (eye worm)	hypothetical protein	0.0352	0.0202	0.0163
Echinococcus multilocularis	N chimaerin	0.0286	0.012	0.008
Toxoplasma gondii	PAN domain-containing protein	0.0365	0.0218	0.0147
Loa Loa (eye worm)	PAN domain-containing protein	0.0365	0.0218	0.018
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0286	0.012	0.008
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0223	0.0041	0.0041
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0286	0.012	0.008
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0286	0.012	0.008
Toxoplasma gondii	PAN domain-containing protein	0.5676	0.6822	1
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Echinococcus granulosus	unc 13 munc13	0.0286	0.012	0.008
Toxoplasma gondii	hypothetical protein	0.0365	0.0218	0.0147
Echinococcus multilocularis	neuroglian	0.0279	0.0112	0.0071
Echinococcus granulosus	Rac GTPase activating protein 1	0.0286	0.012	0.008
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Schistosoma mansoni	rac gtpase activating protein	0.0286	0.012	0.012
Schistosoma mansoni	serine/threonine protein kinase	0.0286	0.012	0.012
Schistosoma mansoni	cell adhesion molecule	0.0295	0.0131	0.0131
Echinococcus multilocularis	unc 13 (munc13)	0.0286	0.012	0.008
Brugia malayi	C1-like domain containing protein	0.0286	0.012	0.0083
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.3658	0.4313	0.4322
Toxoplasma gondii	PAN domain-containing protein	0.0365	0.0218	0.0147
Brugia malayi	RhoGEF domain containing protein	0.0286	0.012	0.0083
Toxoplasma gondii	PAN domain-containing protein	0.0365	0.0218	0.0147
Onchocerca volvulus		0.0365	0.0218	0.0252
Brugia malayi	protein kinase C3,putative	0.0286	0.012	0.0083
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0286	0.012	0.012
Schistosoma mansoni	protein kinase C mu	0.0286	0.012	0.012
Schistosoma mansoni	vav2	0.0286	0.012	0.012
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0223	0.0041	0.0041
Onchocerca volvulus		0.0365	0.0218	0.0252
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0286	0.012	0.008
Schistosoma mansoni	serine/threonine protein kinase	0.0286	0.012	0.012
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0286	0.012	0.008
Echinococcus multilocularis	protein kinase c eta type	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0295	0.0131	0.0091
Loa Loa (eye worm)	PAN domain-containing protein	0.0365	0.0218	0.018
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0286	0.012	0.0083
Toxoplasma gondii	subtilisin SUB12	0.0365	0.0218	0.0147
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Echinococcus granulosus	roundabout 2	0.0352	0.0202	0.0162
Echinococcus granulosus	twitchin	0.0279	0.0112	0.0071
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0286	0.012	0.008
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0286	0.012	0.008
Schistosoma mansoni	serine/threonine protein kinase	0.8231	1	1
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Schistosoma mansoni	serine/threonine protein kinase	0.0286	0.012	0.012
Echinococcus granulosus	Protein kinase C brain isozyme	0.0286	0.012	0.008
Onchocerca volvulus		0.3302	0.3871	0.9626
Loa Loa (eye worm)	PAN domain-containing protein	0.0365	0.0218	0.018
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Onchocerca volvulus		0.0365	0.0218	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Brugia malayi	PAN domain containing protein	0.0365	0.0218	0.0185
Onchocerca volvulus		0.0365	0.0218	0.0252
Echinococcus granulosus	protein kinase c iota type	0.0286	0.012	0.008
Echinococcus granulosus	N chimaerin	0.0286	0.012	0.008
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Onchocerca volvulus		0.0365	0.0218	0.0252
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0286	0.012	0.008
Toxoplasma gondii	microneme protein MIC17C	0.0365	0.0218	0.0147
Echinococcus granulosus	Diacylglycerol kinase theta	0.0286	0.012	0.008
Onchocerca volvulus		0.0365	0.0218	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0286	0.012	0.008
Loa Loa (eye worm)	PAN domain-containing protein	0.0365	0.0218	0.018
Loa Loa (eye worm)	PAN domain-containing protein	0.0365	0.0218	0.018
Loa Loa (eye worm)	hypothetical protein	0.0365	0.0218	0.018
Brugia malayi	RhoGAP domain containing protein	0.0286	0.012	0.0083
Brugia malayi	protein kinase C II.	0.0286	0.012	0.0083
Brugia malayi	Immunoglobulin I-set domain containing protein	0.3658	0.4313	0.4449
Brugia malayi	Protein kinase domain containing protein	0.0286	0.012	0.0083
Schistosoma mansoni	serine/threonine protein kinase	0.0286	0.012	0.012
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0286	0.012	0.008
Entamoeba histolytica	hypothetical protein	0.0286	0.012	0.5
Schistosoma mansoni	unc-13 (munc13)	0.0286	0.012	0.012
Onchocerca volvulus	Tyrosine kinase homolog	0.342	0.4016	1
Toxoplasma gondii	microneme protein MIC17A	0.0365	0.0218	0.0147

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.05 10'-9M	Antagonist activity at Cavia porcellus albino (guinea pig) calcium channel assessed as inhibition of KCl-induced ileal longitudinal smooth muscle contraction	ChEMBL.	No reference

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: CHEMBL2236209

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1815516