Detailed information for compound 1642462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.962 | Formula: C25H28ClN3O2
  • H donors: 1 H acceptors: 1 LogP: 5.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(C(=O)c1ccc(o1)c1ccc(cc1)Cl)c1ccc(cc1)N1CCNCC1
  • InChi: 1S/C25H28ClN3O2/c1-2-3-16-29(22-10-8-21(9-11-22)28-17-14-27-15-18-28)25(30)24-13-12-23(31-24)19-4-6-20(26)7-5-19/h4-13,27H,2-3,14-18H2,1H3
  • InChiKey: RWGDJQOBAYWTBP-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 mitogen-activated protein kinase-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase-activated protein kinase 2 370 aa 303 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1948 0.6669 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.1026 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2692 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1667 0.5408 1
Chlamydia trachomatis biotin carboxylase 0.0931 0.2114 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2598 0.9578 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1948 0.6669 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1026 0.2536 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1026 0.2536 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1026 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1026 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1026 0.2536 0.1741
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1026 0.2536 0.1741
Leishmania major acetyl-CoA carboxylase, putative 0.2692 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.2692 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2692 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.2598 0.9578 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.2692 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1026 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0459 0 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1026 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1026 0.2536 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0459 0 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2692 1 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 19 uM Cytotoxicity against human SW1353 cells after 30 mins by ATP-dependent luciferase luminescence assay ChEMBL. 24900358
EC50 (binding) = 1.8 uM Inhibition of MK2-mediated HSP27 phosphorylation in IL-1beta stimulated human SW1353 cells incubated for 30 mins prior to IL-1beta-stimulation measured after 27 mins by ELISA ChEMBL. 24900358
IC50 (binding) = 0.44 uM Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA assay ChEMBL. 24900358

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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