TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.296 | Formula: C25H47ClN4O5S
H donors: 5 H acceptors: 5 LogP: 2.78 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: NCCCC[C@@H](C(=O)O)NS(=O)(=O)N[C@H](C(=O)N[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)CC1CCCCC1.Cl
InChi: InChI=1S/C25H46N4O5S.ClH/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26;/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32);1H/t18-,19+,20+,21+,25+;/m1./s1
InChiKey: SXAUCWSUBICAAS-LZZNFXAASA-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	Bibliographic reference
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	References
Homo sapiens	carboxypeptidase B2 (plasma)	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Loa Loa (eye worm)	hypothetical protein	carboxypeptidase B2 (plasma)	386 aa	324 aa	34.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0689	0.0858
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0012	0.0487	0.5
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0012	0.0487	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.6016	0.7493
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0.1017	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.6016	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0689	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0689	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.0012	0.0487	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Toxoplasma gondii	flagellar/basal body protein	0.0012	0.0487	0.5
Schistosoma mansoni	protease m14 carboxypeptidase	0.0012	0.0487	0.0487
Loa Loa (eye worm)	zinc carboxypeptidase	0.0012	0.0487	0.0607
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.1017	0.1267
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.6016	0.6016
Schistosoma mansoni	hypothetical protein	0.0012	0.0487	0.0487
Brugia malayi	Cytochrome P450 family protein	0.0015	0.1017	0.1691
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Onchocerca volvulus		0.0068	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Brugia malayi	Cytochrome P450 family protein	0.0015	0.1017	0.1691
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.1017	0.1267
Loa Loa (eye worm)	zinc carboxypeptidase	0.0012	0.0487	0.0607
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0.1017	1
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Toxoplasma gondii	zinc carboxypeptidase superfamily protein	0.0012	0.0487	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0068	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.6016	0.6016
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.0012	0.0487	0.0487
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Loa Loa (eye worm)	zinc carboxypeptidase	0.0012	0.0487	0.0607
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.0012	0.0487	0.0487
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.0012	0.0487	0.0487
Leishmania major	cytochrome p450-like protein	0.0015	0.1017	1
Onchocerca volvulus		0.0068	1	1
Echinococcus multilocularis		0.0012	0.0487	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0039	0.5026	0.626
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0689	0.0689
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Toxoplasma gondii	zinc carboxypeptidase, putative	0.0012	0.0487	0.5
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.0012	0.0487	0.0487
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Schistosoma mansoni	peptidase	0.0012	0.0487	0.0487
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0012	0.0487	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.1017	0.5
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.0012	0.0487	0.0487
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0689	0.0689
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.6705	0.6705
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0298	0.0371
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.1017	0.1267
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.0012	0.0487	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Brugia malayi	Carboxypeptidase A2 precursor	0.0012	0.0487	0.081
Onchocerca volvulus		0.0068	1	1
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.0012	0.0487	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0689	0.1145
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Schistosoma mansoni	peptidase	0.0012	0.0487	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0487	0.0607
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.0012	0.0487	0.5
Onchocerca volvulus		0.0068	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0689	0.0689
Trypanosoma brucei	cytochrome P450, putative	0.0015	0.1017	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.0012	0.0487	0.0883
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0068	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0012	0.0487	0.5
Loa Loa (eye worm)	zinc carboxypeptidase	0.0012	0.0487	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0056	0.8029	1
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0068	1	1
Schistosoma mansoni	peptidase	0.0012	0.0487	0.0487
Brugia malayi	Zinc carboxypeptidase family protein	0.0012	0.0487	0.081
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.6705	0.6705
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.5523	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0689	0.0689
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.5523	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	< 10 %	Induction of CYP1A1 (unknown origin)	LITERATURE.	27749053
Activity (ADMET)	< 10 %	Induction of CYP1A2 (unknown origin)	LITERATURE.	27749053
Activity (ADMET)	< 10 %	Induction of CYP3A4 (unknown origin)	LITERATURE.	27749053
IC50 (binding)	= 0.051 uM	Inhibition of activated human plasma TAFI incubated for 15 mins in presence of 1% human serum albumin by chromogenic assay	LITERATURE.	27749053
IC50 (binding)	= 0.123 uM	Inhibition of activated TAFI in human blood by clot lysis assay	LITERATURE.	27749053
IC50 (binding)	> 10 uM	Inhibition of recombinant human ERG expressed in CHO cells by patch clamp method	LITERATURE.	27749053
IC50 (ADMET)	= 12 uM	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as suppression of 1'-hydroxymidazolam formation after 10 mins by LC-MS/MS analysis	LITERATURE.	27749053
IC50 (ADMET)	> 30 uM	Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate assessed as suppression of 6beta-hydroxytestosterone formation after 30 mins by LC-MS/MS analysis	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of plasmin (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of factor 2a (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of tPA (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of factor 11a (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of KLKB1 (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of urokinase (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of factor 7a (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of factor 12a (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of C1s (unknown origin) at 100 uM relative to control	LITERATURE.	27749053
Inhibition (binding)	< 40 %	Inhibition of factor 10a (unknown origin) at 100 uM relative to control	LITERATURE.	27749053

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: CHEMBL3982647

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 2152562