Detailed information for compound 1654952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.423 | Formula: C25H21Cl2N3O4S
  • H donors: 3 H acceptors: 4 LogP: 6.48 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NC(=O)c1c(Cl)cccc1Cl)Cc1ccc(cc1)OCCNc1nc2c(s1)cccc2
  • InChi: 1S/C25H21Cl2N3O4S/c26-17-4-3-5-18(27)22(17)23(31)29-20(24(32)33)14-15-8-10-16(11-9-15)34-13-12-28-25-30-19-6-1-2-7-21(19)35-25/h1-11,20H,12-14H2,(H,28,30)(H,29,31)(H,32,33)/t20-/m0/s1
  • InChiKey: XGLXZTFJSOLCED-FQEVSTJZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus integrin beta 2 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
Brugia malayi Integrin beta pat-3 precursor 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
Schistosoma mansoni integrin beta subunit 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 Integrin beta-3 precursor, putative 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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii proteasome subunit beta type, putative 0.0215 0.5438 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0062 0.1174 0.1616
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0021 0.0052 0.0096
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0215 0.5438 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0052 0.0096
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0052 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0021 0.0052 0.0096
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0021 0.0052 0.0096
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0215 0.5438 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0062 0.1174 0.1616
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0052 0.0096
Plasmodium vivax proteasome subunit beta type-5, putative 0.0215 0.5438 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0215 0.5438 1
Echinococcus granulosus proteasome prosome macropain 0.0215 0.5438 0.7483
Loa Loa (eye worm) thioredoxin reductase 0.0062 0.1174 0.1174
Brugia malayi hypothetical protein 0.0057 0.1059 0.1059
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0812 0.0812
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0021 0.0052 0.0096
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Brugia malayi Kelch motif family protein 0.0057 0.1059 0.1059
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0215 0.5438 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.1059 0.1059
Trichomonas vaginalis mercuric reductase, putative 0.0021 0.0052 0.0096
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0021 0.0052 0.0096
Echinococcus granulosus integrin beta 2 0.028 0.7267 1
Toxoplasma gondii thioredoxin reductase 0.0062 0.1174 0.2159
Schistosoma mansoni integrin beta subunit 0.0223 0.5665 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Mycobacterium ulcerans proteasome PrcB 0.0215 0.5438 1
Brugia malayi Proteasome A-type and B-type family protein 0.0215 0.5438 0.5438
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0052 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0812 0.0812
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Leishmania major proteasome beta 5 subunit, putative 0.0215 0.5438 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0021 0.0052 0.0096
Loa Loa (eye worm) glutathione reductase 0.0062 0.1174 0.1174
Plasmodium falciparum glutathione reductase 0.0021 0.0052 0.0096
Plasmodium vivax glutathione reductase, putative 0.0062 0.1174 0.2159
Loa Loa (eye worm) hypothetical protein 0.0057 0.1059 0.1059
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0812 0.0812
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0052 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0021 0.0052 0.0096
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0021 0.0052 0.0096
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0052 0.0096
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0052 0.0052
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0021 0.0052 0.0096
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Echinococcus multilocularis integrin beta 2 0.028 0.7267 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0021 0.0052 0.0096
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Plasmodium falciparum glutathione reductase 0.0062 0.1174 0.2159
Plasmodium falciparum thioredoxin reductase 0.0062 0.1174 0.2159
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Brugia malayi glutathione reductase 0.0062 0.1174 0.1174
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0215 0.5438 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0021 0.0052 0.0096
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0021 0.0052 0.0096
Trypanosoma cruzi trypanothione reductase, putative 0.0021 0.0052 0.0096
Leishmania major trypanothione reductase 0.0062 0.1174 0.2159
Schistosoma mansoni hypothetical protein 0.0033 0.0383 0.0677
Treponema pallidum NADH oxidase 0.0021 0.0052 1
Trypanosoma cruzi trypanothione reductase, putative 0.0062 0.1174 0.2159
Plasmodium falciparum proteasome subunit beta type-5 0.0215 0.5438 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0812 0.0812
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0052 0.0096
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0383 0.0383
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0215 0.5438 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0033 0.0383 0.0383
Trichomonas vaginalis glutathione reductase, putative 0.0021 0.0052 0.0096
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0021 0.0052 0.0096
Trypanosoma brucei trypanothione reductase 0.0062 0.1174 0.2159
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0215 0.5438 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0021 0.0052 0.0096
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0021 0.0052 0.0096
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0021 0.0052 0.0092
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0021 0.0052 0.0072
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0052 0.0096
Toxoplasma gondii NADPH-glutathione reductase 0.0021 0.0052 0.0096
Echinococcus multilocularis proteasome (prosome, macropain) 0.0215 0.5438 0.7483
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0062 0.1174 0.2159
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.011 0.011
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0215 0.5438 0.5438
Brugia malayi Thioredoxin reductase 0.0062 0.1174 0.1174
Plasmodium vivax thioredoxin reductase, putative 0.0062 0.1174 0.2159
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0021 0.0052 0.0096
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0021 0.0052 0.0072
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0215 0.5438 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0215 0.5438 0.9599
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0021 0.0052 0.0096
Plasmodium falciparum thioredoxin reductase 0.0021 0.0052 0.0096

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.97 uM Binding affinity to integrin alpha5beta1 ChEMBL. 22575869
IC50 (functional) = 2.4 uM Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion 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

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.