Detailed information for compound 981925

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.308 | Formula: C24H28BrCl2N3O2
  • H donors: 2 H acceptors: 1 LogP: 5.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1cc(CCN2CC[C@@H](C2)NC(=O)c2ccc(c(c2)Cl)Cl)ccc1OC1CCNCC1
  • InChi: 1S/C24H28BrCl2N3O2/c25-20-13-16(1-4-23(20)32-19-5-9-28-10-6-19)7-11-30-12-8-18(15-30)29-24(31)17-2-3-21(26)22(27)14-17/h1-4,13-14,18-19,28H,5-12,15H2,(H,29,31)/t18-/m0/s1
  • InChiKey: AHLTYPAWFCTNMI-SFHVURJKSA-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 urotensin 2 receptor 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
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.2299 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.6806 0.8837
Mycobacterium ulcerans two component transcriptional regulator 0.0063 0.3345 1
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0063 0.3345 1
Brugia malayi glutathione reductase 0.0049 0.2299 1
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.2299 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0049 0.2299 1
Trichomonas vaginalis glutathione reductase, putative 0.0017 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0049 0.2299 0.2985
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.6806 0.8837
Plasmodium falciparum glutathione reductase 0.0049 0.2299 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0063 0.3345 0.4343
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.6806 0.7945
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0063 0.3345 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0124 0.7701 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.2299 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.6806 0.8837
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.6806 0.8837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0124 0.7701 1
Treponema pallidum NADH oxidase 0.0017 0 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0063 0.3345 0.4343
Trichomonas vaginalis mercuric reductase, putative 0.0017 0 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.2299 1
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0063 0.3345 0.4343
Mycobacterium ulcerans putative regulatory protein 0.0063 0.3345 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0124 0.7701 1
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.2299 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0124 0.7701 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.6806 0.8837
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0063 0.3345 0.4343
Leishmania major trypanothione reductase 0.0049 0.2299 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0 0.5
Mycobacterium tuberculosis Probable reductase 0.0112 0.6806 0.8837
Plasmodium vivax glutathione reductase, putative 0.0049 0.2299 1
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0063 0.3345 0.4343
Mycobacterium ulcerans hypothetical protein 0.0063 0.3345 1
Brugia malayi Thioredoxin reductase 0.0049 0.2299 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0 0.5
Loa Loa (eye worm) glutathione reductase 0.0049 0.2299 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0063 0.3345 0.4343
Trypanosoma brucei trypanothione reductase 0.0049 0.2299 1
Plasmodium falciparum thioredoxin reductase 0.0049 0.2299 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10 nM Displacement of [I125]hU2 from human recombinant urotensin 2 receptor expressed in HEK293 cells ChEMBL. 18573659

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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