Detailed information for compound 1640809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.162 | Formula: C31H41ClN8O3
  • H donors: 2 H acceptors: 5 LogP: 3.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)N1Cc2ccccc2NC1=O)C[C@@H](C(=O)N1CCC(CC1)N1CCCCC1)Nc1ncnc(c1)Cl
  • InChi: 1S/C31H41ClN8O3/c32-27-19-28(34-21-33-27)35-26(30(42)39-16-8-23(9-17-39)37-12-4-1-5-13-37)18-29(41)38-14-10-24(11-15-38)40-20-22-6-2-3-7-25(22)36-31(40)43/h2-3,6-7,19,21,23-24,26H,1,4-5,8-18,20H2,(H,36,43)(H,33,34,35)/t26-/m0/s1
  • InChiKey: JXWXGOJNYYAPHJ-SANMLTNESA-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 calcitonin receptor-like 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c calcitonin receptor-like 461 aa 434 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0161 0.2536 0.1741
Mycobacterium ulcerans pyruvate carboxylase 0.0161 0.2536 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0291 0.6267 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0161 0.2536 0.1741
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0072 0 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0291 0.6267 0.4999
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0291 0.6267 1
Leishmania major acetyl-CoA carboxylase, putative 0.0422 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0161 0.2536 0.5
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0291 0.6267 0.587
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0306 0.6669 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0422 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0422 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0291 0.6267 0.4999
Echinococcus multilocularis mitogen activated protein kinase 11 0.0291 0.6267 0.4999
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0161 0.2536 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0422 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0422 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0306 0.6669 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0072 0 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0422 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0291 0.6267 0.4999
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0407 0.9578 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0261 0.5408 0.7696
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0161 0.2536 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0291 0.6267 0.4999
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0161 0.2536 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0161 0.2536 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0161 0.2536 0.5
Chlamydia trachomatis biotin carboxylase 0.0146 0.2114 0.5
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0291 0.6267 0.4999
Echinococcus multilocularis mitogen activated protein kinase 11 0.0291 0.6267 0.4999
Brugia malayi Carboxyl transferase domain containing protein 0.0407 0.9578 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0161 0.2536 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 46 nM Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production ChEMBL. 22429471
IC50 (binding) = 98 nM Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting ChEMBL. 22429471

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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