TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.889 | Formula: C24H22ClNO4
H donors: 2 H acceptors: 3 LogP: 4.95 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)Cc1cccc(c1)Cl
InChi: 1S/C24H22ClNO4/c1-30-22-8-3-2-7-20(22)18-11-9-16(10-12-18)14-21(24(28)29)26-23(27)15-17-5-4-6-19(25)13-17/h2-13,21H,14-15H2,1H3,(H,26,27)(H,28,29)/t21-/m0/s1
InChiKey: IEBVFFNUAULWOI-NRFANRHFSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Leishmania major	calcium motive p-type ATPase, putative	0.0049	0.006	0.082
Trypanosoma brucei	N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase	0.01	0.0229	1
Echinococcus multilocularis	calcium transporting atpase	0.0049	0.006	0.0218
Echinococcus multilocularis	nervana 2	0.021	0.0594	0.7902
Plasmodium falciparum	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.01	0.0229	1
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0049	0.006	0.0218
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0254	0.074	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0254	0.074	1
Mycobacterium tuberculosis	Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl)	0.0571	0.1795	0.1659
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.01	0.0229	0.2656
Mycobacterium leprae	PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL)	0.0571	0.1795	0.1603
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0049	0.006	0.0218
Onchocerca volvulus		0.0254	0.074	1
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0254	0.074	1
Echinococcus granulosus	nervana 2	0.021	0.0594	0.7902
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.013	0.0327	0.4412
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0049	0.006	0.082
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0045	0.0044	0.1937
Echinococcus multilocularis	nervana 2	0.0254	0.074	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0044	0.06
Echinococcus multilocularis	nervana 2	0.021	0.0594	0.7902
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0049	0.006	0.2598
Brugia malayi	Membrane calcium atpase protein 3	0.0049	0.006	0.1823
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0045	0.0044	0.1937
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0045	0.0044	0.1937
Loa Loa (eye worm)	hypothetical protein	0.013	0.0327	0.4412
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.013	0.0327	0.4056
Giardia lamblia	Glucosamine-6-phosphate isomerase, putative	0.01	0.0229	0.6548
Leishmania major	N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase	0.01	0.0229	1
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.01	0.0229	0.7017
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0049	0.006	0.082
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.2938	0.9667	1
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0049	0.006	0.082
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.021	0.0594	0.7902
Mycobacterium leprae	Isocitrate lyase	0.0268	0.0786	0.057
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0049	0.006	0.0218
Echinococcus granulosus	nervana 2	0.0254	0.074	1
Mycobacterium tuberculosis	Isocitrate lyase Icl (isocitrase) (isocitratase)	0.0571	0.1795	0.1659
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.3038	1	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0045	0.0044	0.1937
Mycobacterium tuberculosis	Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl)	0.0571	0.1795	0.1659
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0049	0.006	0.1823
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.013	0.0327	1
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0049	0.006	0.2598
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0107	0.0252	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0254	0.074	1
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0049	0.006	0.0218
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0049	0.006	0.0218
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.021	0.0594	0.7902
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.013	0.0327	0.4056
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.01	0.0229	1
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0112	0.0267	0.3608
Toxoplasma gondii	N-acetylglucosaminylphosphatidylinositol deacetylase	0.01	0.0229	1
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0049	0.006	0.0218
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0254	0.074	1
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0049	0.006	0.082
Echinococcus multilocularis	nervana 2	0.0254	0.074	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.023	0.3112
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0254	0.074	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.021	0.0594	0.7902
Schistosoma mansoni	transmemberane protein	0.0254	0.074	1
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0254	0.074	1
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0049	0.006	0.0218
Brugia malayi	Na,K-ATPase alpha subunit	0.013	0.0327	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0049	0.006	0.2598
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0045	0.0044	0.1937
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.01	0.0229	0.2656
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0049	0.006	0.082
Mycobacterium ulcerans	isocitrate lyase Icl	0.0571	0.1795	0.1746
Echinococcus granulosus	nervana 2	0.0254	0.074	1
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0125	0.0311	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0254	0.074	1
Echinococcus granulosus	nervana 2	0.021	0.0594	0.7902
Leishmania major	calcium-transporting ATPase, putative	0.0049	0.006	0.082
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0045	0.0044	0.1937
Entamoeba histolytica	glucosamine-6-phosphate isomerase, putative	0.01	0.0229	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0254	0.074	1
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0049	0.006	0.0218
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0112	0.0267	0.8177
Loa Loa (eye worm)	hypothetical protein	0.008	0.0163	0.22
Toxoplasma gondii	P-type ATPase4, putative	0.0049	0.006	0.082
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.01	0.0229	0.2656
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.013	0.0327	0.4056
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.01	0.0229	0.3096
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0254	0.074	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0049	0.006	0.2598
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0049	0.006	0.0218
Onchocerca volvulus		0.021	0.0594	0.6596
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.01	0.0229	1
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0184	0.2491
Mycobacterium ulcerans	N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB	0.01	0.0229	0.0171
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.021	0.0594	0.7902
Echinococcus granulosus	calcium transporting atpase	0.0049	0.006	0.0218
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0049	0.006	0.0218
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.01	0.0229	1
Mycobacterium ulcerans	isocitrate lyase AceAb	0.0571	0.1795	0.1746
Plasmodium vivax	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.01	0.0229	1
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0049	0.006	0.0218
Leishmania major	P-type ATPase, putative	0.0049	0.006	0.082
Entamoeba histolytica	N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative	0.01	0.0229	1
Echinococcus granulosus	Na:K ATPase alpha subunit	0.013	0.0327	0.4056
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0049	0.006	0.0218
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0049	0.006	0.0218

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 328 nM	Inhibition of VLA-4 binding to radiolabeled vascular cell adhesion molecule-1(VCAM-1) Ig fusion protein in human Jurkat cells	ChEMBL.	12127523

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

No external resources registered for this compound

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 109892