TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.363 | Formula: C24H23Cl2N3O4
H donors: 3 H acceptors: 4 LogP: 5.25 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CNc1cccc(n1)CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c1c(Cl)cccc1Cl
InChi: 1S/C24H23Cl2N3O4/c1-27-21-7-2-4-16(28-21)12-13-33-17-10-8-15(9-11-17)14-20(24(31)32)29-23(30)22-18(25)5-3-6-19(22)26/h2-11,20H,12-14H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t20-/m0/s1
InChiKey: BPTWIXQUGNKCHT-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, alpha V	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61)	Starlite/ChEMBL	References
Homo sapiens	integrin, alpha 5 (fibronectin receptor, alpha polypeptide)		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing	Get druggable targets OG5_129341	All targets in OG5_129341
Loa Loa (eye worm)	integrin alpha pat-2	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma mansoni	integrin alpha	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
Schistosoma japonicum	ko:K06476 integrin alpha 2B, putative	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin alpha pat-2 precursor	Get druggable targets OG5_129341	All targets in OG5_129341
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin alpha 3	Get druggable targets OG5_129341	All targets in OG5_129341
Schistosoma japonicum	Integrin beta-PS 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
Loa Loa (eye worm)	hypothetical protein	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	Integrin beta-3 precursor, putative	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
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.005	0.0166	0.0166
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.005	0.0166	0.0171
Schistosoma mansoni	dihydropteridine reductase	0.005	0.0166	0.0293
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.005	0.0166	0.4118
Echinococcus granulosus	lysosomal alpha glucosidase	0.0171	0.1849	0.2544
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0115	0.1072	0.1072
Schistosoma mansoni	hypothetical protein	0.0172	0.1867	0.3291
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.005	0.0166	0.0166
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0736	0.9713	1
Echinococcus granulosus	integrin beta 2	0.056	0.7271	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1652	0.1652
Trypanosoma cruzi	cruzipain precursor, putative	0.0067	0.0403	1
Trichomonas vaginalis	hypothetical protein	0.0736	0.9713	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0171	0.1849	0.1849
Echinococcus multilocularis	integrin alpha ps	0.0193	0.2161	0.2972
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.013	0.013
Echinococcus multilocularis	muscleblind protein	0.0157	0.1652	0.2272
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0736	0.9713	1
Brugia malayi	Kelch motif family protein	0.0115	0.1072	0.1072
Loa Loa (eye worm)	hypothetical protein	0.0338	0.418	0.418
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0872	0.0872
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0761	0.0761
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.013	0.023
Trypanosoma brucei	oxidoreductase-like protein	0.005	0.0166	0.4118
Echinococcus granulosus	integrin alpha 3	0.033	0.4069	0.5596
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0171	0.1849	0.1849
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.013	0.0179
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.005	0.0166	0.0171
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0736	0.9713	1
Loa Loa (eye worm)	oxidoreductase	0.005	0.0166	0.0166
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.013	0.0179
Echinococcus multilocularis	geminin	0.0172	0.1867	0.2567
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.005	0.0166	0.4118
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Leishmania major	3-oxoacyl-ACP reductase, putative	0.005	0.0166	0.4118
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0403	1
Schistosoma mansoni	alpha-glucosidase	0.0147	0.1519	0.2677
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.005	0.0166	0.0293
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0736	0.9713	1
Echinococcus granulosus	geminin	0.0172	0.1867	0.2567
Schistosoma mansoni	integrin alpha	0.0431	0.5469	0.9642
Loa Loa (eye worm)	hypothetical protein	0.0115	0.1072	0.1072
Echinococcus granulosus	muscleblind protein	0.0157	0.1652	0.2272
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.005	0.0166	0.4118
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0736	0.9713	1
Onchocerca volvulus		0.0099	0.0847	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.013	0.023
Brugia malayi	hypothetical protein	0.0115	0.1072	0.1072
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061	0.0323	0.7997
Schistosoma mansoni	integrin alpha-ps	0.0193	0.2161	0.381
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2153	0.2153
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0736	0.9713	1
Echinococcus multilocularis	integrin beta 2	0.056	0.7271	1
Echinococcus multilocularis	integrin alpha 3	0.033	0.4069	0.5596
Leishmania major	cathepsin L-like protease	0.0067	0.0403	1
Schistosoma mansoni	integrin alpha-ps	0.0101	0.0872	0.1538
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Brugia malayi	Muscleblind-like protein	0.0157	0.1652	0.1652
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0736	0.9713	1
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.005	0.0166	0.0228
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.005	0.0166	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0403	1
Brugia malayi	Integrin alpha pat-2 precursor	0.0431	0.5469	0.5469
Leishmania major	cathepsin L-like protease	0.0067	0.0403	1
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.005	0.0166	0.4118
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0193	0.2153	0.2153
Loa Loa (eye worm)	hypothetical protein	0.0238	0.2781	0.2781
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.005	0.0166	0.4118
Echinococcus multilocularis	integrin alpha ps	0.0193	0.2161	0.2972
Trypanosoma cruzi	major cysteine proteinase, putative	0.0053	0.0204	0.506
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.013	0.0179
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.013	0.013
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.005	0.0166	0.0166
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0171	0.1849	0.2544
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.013	0.0179
Leishmania major	pteridine reductase 1	0.005	0.0166	0.4118
Echinococcus granulosus	integrin alpha ps	0.0093	0.0761	0.1047
Schistosoma mansoni	integrin beta subunit	0.0445	0.5672	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Trypanosoma brucei	pteridine reductase 1	0.005	0.0166	0.4118
Loa Loa (eye worm)	hypothetical protein	0.005	0.0166	0.0166
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.013	0.023
Loa Loa (eye worm)	integrin beta-2	0.0756	1	1
Schistosoma mansoni	hypothetical protein	0.0093	0.0761	0.1342
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0736	0.9713	1
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.005	0.0166	0.0171
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.0403	1
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.005	0.0166	0.0228
Loa Loa (eye worm)	retinol dehydrogenase 12	0.005	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0157	0.1652	0.1652
Leishmania major	oxidoreductase-like protein	0.005	0.0166	0.4118
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Echinococcus granulosus	integrin alpha ps	0.0193	0.2161	0.2972
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.005	0.0166	0.4118
Leishmania major	cathepsin L-like protease	0.0067	0.0403	1
Echinococcus multilocularis	integrin alpha ps	0.0093	0.0761	0.1047
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0171	0.1849	0.2544
Echinococcus multilocularis	muscleblind protein 1	0.0157	0.1652	0.2272
Loa Loa (eye worm)	integrin alpha pat-2	0.0531	0.6861	0.6861
Schistosoma mansoni	hypothetical protein	0.0172	0.1867	0.3291
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.0403	1
Schistosoma mansoni	alpha-glucosidase	0.0147	0.1519	0.2677

Activities

Activity type	Activity value	Assay description	Source	Reference
Drug uptake(free) (ADMET)	= 1 %	Free drug level in human	ChEMBL.	22572578
IC50 (binding)	< 0.001 uM	Binding affinity to integrin alpha5beta1	ChEMBL.	22572578
IC50 (binding)	< 0.001 uM	Binding affinity to integrin alpha5beta1	ChEMBL.	22575869
IC50 (functional)	= 0.007 uM	Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion	ChEMBL.	22572578
IC50 (functional)	= 0.007 uM	Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion	ChEMBL.	22575869
IC50 (functional)	= 0.007 uM	Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+	ChEMBL.	22575869
IC50 (functional)	= 0.097 uM	Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429	ChEMBL.	22572578
IC50 (functional)	= 0.097 uM	Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+ and MK-0429	ChEMBL.	22575869
IC50 (functional)	= 0.17 uM	Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion in presence of human serum albumin	ChEMBL.	22572578
IC50 (functional)	= 0.23 uM	Antagonist activity at integrin alphavbeta3alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+	ChEMBL.	22572578
IC50 (functional)	= 0.23 uM	Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+	ChEMBL.	22572578
IC50 (functional)	= 0.23 uM	Antagonist activity at integrin alphavbeta3alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion to fibronectin in presence of Mg2+	ChEMBL.	22575869

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: CHEMBL2030807

Bibliographic References

2 literature references were 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 1657894