Detailed information for compound 1777892

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.443 | Formula: C25H17Cl2NO4S2
  • H donors: 1 H acceptors: 3 LogP: 7.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](N1C(=S)S/C(=C\c2cccc(c2)Oc2ccc(c(c2)Cl)Cl)/C1=O)Cc1ccccc1
  • InChi: 1S/C25H17Cl2NO4S2/c26-19-10-9-18(14-20(19)27)32-17-8-4-7-16(11-17)13-22-23(29)28(25(33)34-22)21(24(30)31)12-15-5-2-1-3-6-15/h1-11,13-14,21H,12H2,(H,30,31)/b22-13-/t21-/m0/s1
  • InChiKey: OUWMJBNJNYWPCU-OKIKLVOASA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0547 0.4045 0.383
Schistosoma mansoni hypothetical protein 0.0327 0.227 0.4257
Schistosoma mansoni adenylate cyclase 0.0089 0.0348 0.0653
Echinococcus multilocularis GPCR, family 2 0.0327 0.227 0.3602
Echinococcus granulosus adenylate cyclase type IX 0.0827 0.6303 1
Brugia malayi latrophilin 2 splice variant baaae 0.0707 0.5332 0.6539
Loa Loa (eye worm) latrophilin receptor protein 2 0.0327 0.227 0.1991
Echinococcus multilocularis adenylate cyclase 9 0.0089 0.0348 0.0552
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0327 0.227 0.2522
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0707 0.5333 0.8461
Echinococcus granulosus adenylate cyclase 9 0.0089 0.0348 0.0552
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0327 0.227 0.3602
Loa Loa (eye worm) hypothetical protein 0.0109 0.0513 0.0171
Onchocerca volvulus 0.0547 0.4045 0.041
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.0131 0.0689 0.5
Schistosoma mansoni hypothetical protein 0.0327 0.227 0.4257
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.0513 0.0217
Schistosoma mansoni hypothetical protein 0.0327 0.227 0.4257
Loa Loa (eye worm) pre-B cell enhancing factor 0.0707 0.5333 0.5165
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.0131 0.0689 0.1292
Echinococcus granulosus adenylate cyclase 9 0.0547 0.4045 0.6418
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0131 0.0689 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1034 0.797 1
Brugia malayi Latrophilin receptor protein 2 0.0327 0.227 0.2522
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.0131 0.0689 0.5
Loa Loa (eye worm) hypothetical protein 0.0327 0.227 0.1991
Schistosoma mansoni hypothetical protein 0.0707 0.5332 0.9998
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0131 0.0689 0.1292
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.0131 0.0689 0.5
Echinococcus multilocularis adenylate cyclase 9 0.0547 0.4045 0.6418
Schistosoma mansoni hypothetical protein 0.0327 0.227 0.4257
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.1212 0.9405 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.0131 0.0689 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.1034 0.797 1
Leishmania major nicotinate phosphoribosyltransferase, putative 0.0131 0.0689 0.5
Echinococcus multilocularis adenylate cyclase 9 0.0089 0.0348 0.0552
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0327 0.227 0.3602
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0327 0.227 0.3602
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0547 0.4045 0.041
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0327 0.227 0.3602
Brugia malayi Adenylyl cyclase protein 0.0547 0.4045 0.485
Treponema pallidum nicotinate phosphoribosyltransferase 0.0131 0.0689 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.0131 0.0689 0.5
Echinococcus multilocularis adenylate cyclase type IX 0.0827 0.6303 1
Loa Loa (eye worm) hypothetical protein 0.1184 0.9176 0.9146
Loa Loa (eye worm) hypothetical protein 0.1034 0.797 0.7897
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1034 0.797 0.7897
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0707 0.5333 1
Schistosoma mansoni adenylate cyclase 0.0089 0.0348 0.0653
Loa Loa (eye worm) hypothetical protein 0.0707 0.5332 0.5164
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0707 0.5333 0.8461
Brugia malayi Pre-B cell enhancing factor precursor 0.0707 0.5333 0.654
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.0131 0.0689 0.5
Echinococcus granulosus GPCR family 2 0.0327 0.227 0.3602

Activities

Activity type Activity value Assay description Source Reference
MIC (binding) = 5 uM Inhibition of Staphylococcus aureus DNA gyrase assessed as inhibition of negative supercoiling of pBR322 DNA after 30 mins by agarose gel electrophoresis ChEMBL. 26320664

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

No literature references available for this target.

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