Detailed information for compound 331535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.865 | Formula: C19H23ClN4O2
  • H donors: 1 H acceptors: 2 LogP: 2.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1N1CCN(CC1)CCNC(=O)c1ccncc1)Cl
  • InChi: 1S/C19H23ClN4O2/c1-26-18-3-2-16(20)14-17(18)24-12-10-23(11-13-24)9-8-22-19(25)15-4-6-21-7-5-15/h2-7,14H,8-13H2,1H3,(H,22,25)
  • InChiKey: ORZRAFKVNPSTEH-UHFFFAOYSA-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
Rattus norvegicus Adrenergic receptor alpha-1 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
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0014 0.0546 0.0546
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0047 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0047 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 1 1
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0014 0.0546 0.5
Schistosoma mansoni acetyl-CoA synthetase 0.0014 0.0546 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0047 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.6071 0.6071
Loa Loa (eye worm) hypothetical protein 0.0035 0.6617 0.6421
Plasmodium falciparum acyl-CoA synthetase 0.0035 0.6617 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0014 0.0546 0.5
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0014 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0035 0.6617 0.6421
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 1 1
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0014 0.0546 0.0546
Plasmodium vivax acyl-CoA synthetase, putative 0.0035 0.6617 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0035 0.6617 0.6421
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.6071 0.6071
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 1 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0014 0.0546 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0047 1 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0014 0.0546 0.0546
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0014 0.0546 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0546 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.6617 0.6421
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 1 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0546 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0035 0.6617 0.6617
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.6071 0.6071
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.6071 0.6071
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0014 0.0546 0.5
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0546 0.0546
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0014 0.0546 0.5
Loa Loa (eye worm) hypothetical protein 0.0047 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0047 1 1
Toxoplasma gondii propionate-CoA ligase 0.0014 0.0546 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 1 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0014 0.0546 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 1 1
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0014 0.0546 0.0546
Mycobacterium ulcerans hypothetical protein 0.0047 1 1
Brugia malayi AMP-binding enzyme family protein 0.0047 1 1
Brugia malayi AMP-binding enzyme family protein 0.0047 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.6617 0.6421
Onchocerca volvulus 0.0047 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.6617 0.6421
Trichomonas vaginalis antibiotic synthetase, putative 0.0014 0.0546 0.5
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0014 0.0546 0.0546
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0546 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0047 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0014 0.0546 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0014 0.0546 0.0546
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0.6617 0.5
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0546 0.0546
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0546 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 1 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0546 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.18 Antagonistic activity for Alpha-1 adrenergic receptor was measured as inhibition of phenylphrine-reduced contractions in isolated Sprague-Dawley rat anacoccygeal muscles ChEMBL. 15935663
pA2 (functional) = 7.18 Antagonistic activity for Alpha-1 adrenergic receptor was measured as inhibition of phenylphrine-reduced contractions in isolated Sprague-Dawley rat anacoccygeal muscles ChEMBL. 15935663

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

No external resources registered 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.