TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.475 | Formula: C24H26N2O3
H donors: 2 H acceptors: 3 LogP: 4.64 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CNc1cccc(n1)CCOc1ccc(cc1)C[C@H](c1ccccc1)CC(=O)O
InChi: 1S/C24H26N2O3/c1-25-23-9-5-8-21(26-23)14-15-29-22-12-10-18(11-13-22)16-20(17-24(27)28)19-6-3-2-4-7-19/h2-13,20H,14-17H2,1H3,(H,25,26)(H,27,28)/t20-/m0/s1
InChiKey: QQEIIOWLNXVJET-FQEVSTJZSA-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	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)	Starlite/ChEMBL	References
Homo sapiens	integrin, alpha V		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus multilocularis	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	Get druggable targets OG5_129341	All targets in OG5_129341
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	integrin alpha ps	integrin, alpha V	1002 aa	908 aa	22.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	integrin beta subunit	0.0223	0.223	0.5592
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Echinococcus granulosus	C type lectin domian containing protein	0.0197	0.1889	0.6223
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.1389	0.1346
Echinococcus granulosus	thioredoxin glutathione reductase	0.0247	0.256	0.8493
Loa Loa (eye worm)	hypothetical protein	0.0239	0.2448	0.5655
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0342	0.0293
Brugia malayi	glutathione reductase	0.0247	0.256	0.5915
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Loa Loa (eye worm)	integrin beta-2	0.0378	0.4329	1
Brugia malayi	pregnancy-associated plasma protein-A	0.0197	0.1889	0.4365
Trypanosoma brucei	trypanothione reductase	0.0247	0.256	1
Plasmodium falciparum	glutathione reductase	0.0247	0.256	1
Echinococcus multilocularis	c4b binding protein beta chain	0.0197	0.1889	0.1849
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0086	0.038	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.016	0.1389	0.321
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0126	0.092	0.2474
Plasmodium vivax	apical sushi protein, putative	0.0197	0.1889	0.6922
Onchocerca volvulus		0.0197	0.1889	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0086	0.038	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.005	0.0116
Schistosoma mansoni	integrin alpha	0.0185	0.1717	0.4274
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0086	0.038	0.5
Onchocerca volvulus		0.0197	0.1889	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0086	0.038	0.0847
Brugia malayi	Thioredoxin reductase	0.0247	0.256	0.5915
Loa Loa (eye worm)	glutathione reductase	0.0247	0.256	0.5915
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0086	0.038	0.0879
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.014	0.1109	0.2563
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Onchocerca volvulus		0.0197	0.1889	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0247	0.256	1
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0247	0.256	1
Echinococcus multilocularis	integrin beta 2	0.028	0.3006	0.2971
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0063	0.0074	0.017
Loa Loa (eye worm)	hypothetical protein	0.014	0.1109	0.2563
Echinococcus granulosus	c4b binding protein beta chain	0.0197	0.1889	0.6223
Loa Loa (eye worm)	hypothetical protein	0.022	0.2189	0.5056
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Brugia malayi	Sushi domain	0.0197	0.1889	0.4365
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1088	0.2662
Schistosoma mansoni	alpha-glucosidase	0.0138	0.1088	0.2662
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0189	0.1769	1
Onchocerca volvulus		0.0197	0.1889	1
Onchocerca volvulus		0.0197	0.1889	1
Mycobacterium tuberculosis	Probable reductase	0.0126	0.092	0.2474
Brugia malayi	GCC2 and GCC3 family protein	0.0239	0.2448	0.5655
Echinococcus granulosus	integrin alpha ps	0.0083	0.0342	0.0986
Onchocerca volvulus		0.0197	0.1889	1
Leishmania major	trypanothione reductase	0.0247	0.256	1
Loa Loa (eye worm)	thioredoxin reductase	0.0247	0.256	0.5915
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Schistosoma mansoni	integrin alpha-ps	0.0083	0.0342	0.0747
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0086	0.038	0.5
Schistosoma mansoni	hypothetical protein	0.0168	0.1497	0.3712
Echinococcus multilocularis	geminin	0.0168	0.1497	0.1454
Loa Loa (eye worm)	integrin alpha pat-2	0.0285	0.3066	0.7083
Plasmodium vivax	glutathione reductase, putative	0.0247	0.256	1
Echinococcus granulosus	geminin	0.0168	0.1497	0.4896
Brugia malayi	Glycosyl hydrolases family 31 protein	0.016	0.1389	0.321
Loa Loa (eye worm)	hypothetical protein	0.0145	0.1181	0.2728
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0126	0.092	0.2474
Trichomonas vaginalis	glutathione reductase, putative	0.0086	0.038	0.5
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0126	0.092	0.2474
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.1389	0.1346
Schistosoma mansoni	hypothetical protein	0.0168	0.1497	0.3712
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0086	0.038	0.5
Treponema pallidum	NADH oxidase	0.0086	0.038	0.5
Brugia malayi	Integrin alpha pat-2 precursor	0.0185	0.1717	0.3965
Onchocerca volvulus		0.0197	0.1889	1
Onchocerca volvulus		0.0197	0.1889	1
Brugia malayi	TAR-binding protein	0.0061	0.005	0.0116
Echinococcus granulosus	integrin beta 2	0.028	0.3006	1
Onchocerca volvulus		0.0197	0.1889	1
Toxoplasma gondii	thioredoxin reductase	0.0247	0.256	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0599	0.1384
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0247	0.256	0.2523
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.005	0.0116
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0086	0.038	0.0332
Schistosoma mansoni	c4b-binding protein beta chain	0.0197	0.1889	0.4718
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Brugia malayi	RNA binding protein	0.0061	0.005	0.0116
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0189	0.1769	0.6369
Echinococcus granulosus	lysosomal alpha glucosidase	0.016	0.1389	0.4531
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0189	0.1769	0.6369
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0063	0.0074	0.017
Loa Loa (eye worm)	hypothetical protein	0.0197	0.1889	0.4365
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0086	0.038	0.1117
Onchocerca volvulus		0.0197	0.1889	1
Plasmodium vivax	thioredoxin reductase, putative	0.0247	0.256	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0086	0.038	0.5
Echinococcus multilocularis	integrin alpha 3	0.0142	0.1135	0.109
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.005	0.0116
Mycobacterium tuberculosis	Probable oxidoreductase	0.0189	0.1769	0.6369
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0126	0.092	0.2474
Brugia malayi	hypothetical protein	0.0197	0.1889	0.4365
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.0197	0.1889	0.4365
Echinococcus multilocularis	integrin alpha ps	0.0083	0.0342	0.0293
Echinococcus granulosus	integrin alpha 3	0.0142	0.1135	0.367
Trichomonas vaginalis	mercuric reductase, putative	0.0086	0.038	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.005	0.0116
Toxoplasma gondii	rhoptry neck protein RON9	0.0197	0.1889	0.6922
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.4329	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0086	0.038	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0126	0.092	0.2474
Plasmodium falciparum	thioredoxin reductase	0.0247	0.256	1
Echinococcus multilocularis	C type lectin domian containing protein	0.0197	0.1889	0.1849
Toxoplasma gondii	rhoptry neck protein RON1	0.0197	0.1889	0.6922
Plasmodium falciparum	apical sushi protein	0.0197	0.1889	0.6922

Activities

Activity type	Activity value	Assay description	Source	Reference
Clp (ADMET)	= 4.9 ml min-1 kg-1	Plasma clearance of the compound was determined in rat	ChEMBL.	12668017
F (ADMET)	= 100 %	Oral bioavailability in rat	ChEMBL.	12668017
IC50 (binding)	= 330 nM	Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells	ChEMBL.	12668017
IC50 (binding)	= 330 nM	Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells	ChEMBL.	12668017
Ki (binding)	= 7 nM	Binding affinity for alphaV-beta3 vitronectin receptor	ChEMBL.	12668017
Ki (binding)	= 7 nM	Binding affinity for alphaV-beta3 vitronectin receptor	ChEMBL.	12668017
T1/2 (ADMET)	= 310 min	Half life period of the compound was determined in rat	ChEMBL.	12668017

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: CHEMBL38348

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 50529