Detailed information for compound 1511405

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.312 | Formula: C22H20Cl2N2O3
  • H donors: 2 H acceptors: 2 LogP: 4.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCc1cc(C)c(c(c1)C)NC(=O)c1ccc(o1)c1cc(Cl)ccc1Cl
  • InChi: 1S/C22H20Cl2N2O3/c1-12-8-15(11-25-14(3)27)9-13(2)21(12)26-22(28)20-7-6-19(29-20)17-10-16(23)4-5-18(17)24/h4-10H,11H2,1-3H3,(H,25,27)(H,26,28)
  • InChiKey: RXGMUZMWCOBBDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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 sphingosine-1-phosphate receptor 4 Starlite/ChEMBL References

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0084 0.2348 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.3601 0.3601
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0084 0.2348 0.2348
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0138 0.4845 1
Brugia malayi Thioredoxin reductase 0.0055 0.1004 0.1004
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0922 0.0922
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0121 0.4051 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0138 0.4845 1
Loa Loa (eye worm) glutathione reductase 0.0055 0.1004 0.1312
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0922 0.0922
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.4818 0.6297
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0084 0.2348 0.2348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0922 0.0922
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0172 0.6399 0.6399
Leishmania major trypanothione reductase 0.0055 0.1004 1
Mycobacterium tuberculosis Probable reductase 0.0124 0.4209 0.8342
Toxoplasma gondii thioredoxin reductase 0.0055 0.1004 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0922 0.1205
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0124 0.4209 0.8342
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0084 0.2348 0.2348
Loa Loa (eye worm) hypothetical protein 0.0088 0.2553 0.3337
Mycobacterium tuberculosis Probable oxidoreductase 0.0138 0.4845 1
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.1004 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0084 0.2348 0.2348
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0124 0.4209 0.8342
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.1004 0.1004
Loa Loa (eye worm) hypothetical protein 0.0162 0.5949 0.7775
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0922 0.0922
Loa Loa (eye worm) phosphatidylinositol 3 0.0199 0.7652 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0084 0.2348 0.2348
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0084 0.2348 0.2348
Plasmodium falciparum glutathione reductase 0.0055 0.1004 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0124 0.4209 0.8342
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0199 0.7652 0.7652
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0922 0.0922
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0084 0.2348 0.2348
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0076 0.2008 0.2008
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0243 0.966 0.966
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0162 0.5949 0.5949
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0172 0.6399 0.6399
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0922 0.0922
Mycobacterium tuberculosis Probable dehydrogenase 0.0124 0.4209 0.8342
Entamoeba histolytica hypothetical protein 0.0199 0.7652 0.7652
Trypanosoma brucei trypanothione reductase 0.0055 0.1004 0.4275
Brugia malayi MH2 domain containing protein 0.0138 0.4818 0.4818
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0124 0.4209 0.8342
Trypanosoma cruzi trypanothione reductase, putative 0.0055 0.1004 0.1004
Plasmodium falciparum thioredoxin reductase 0.0055 0.1004 1
Brugia malayi glutathione reductase 0.0055 0.1004 0.1004
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0162 0.5949 0.5949
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0922 0.0922
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0922 0.0922
Plasmodium vivax glutathione reductase, putative 0.0055 0.1004 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.1004 0.1004
Loa Loa (eye worm) phosphatidylinositol 3 0.0076 0.2008 0.2624
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.4818 0.6297
Loa Loa (eye worm) thioredoxin reductase 0.0055 0.1004 0.1312
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0162 0.5949 0.5949
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0138 0.4845 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0084 0.2348 0.2348

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 94 nM Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as beta-lactamase expression by FRET assay ChEMBL. 21570287

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.

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