Detailed information for compound 340524

Basic information

Technical information
  • TDR Targets ID: 340524
  • Name: N-[3-[2-[4-carbamoyl-5-(carbamoylamino)thioph en-2-yl]ethynyl]phenyl]pyridine-2-carboxamide
  • MW: 405.43 | Formula: C20H15N5O3S
  • H donors: 4 H acceptors: 4 LogP: 2.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Nc1sc(cc1C(=O)N)C#Cc1cccc(c1)NC(=O)c1ccccn1
  • InChi: 1S/C20H15N5O3S/c21-17(26)15-11-14(29-19(15)25-20(22)28)8-7-12-4-3-5-13(10-12)24-18(27)16-6-1-2-9-23-16/h1-6,9-11H,(H2,21,26)(H,24,27)(H3,22,25,28)
  • InChiKey: OBMAFOVCJHLSJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[2-(4-carbamoyl-5-ureido-2-thienyl)ethynyl]phenyl]pyridine-2-carboxamide
  • N-[3-[2-(4-carbamoyl-5-ureido-2-thienyl)ethynyl]phenyl]-2-pyridinecarboxamide
  • N-[3-[2-[4-aminocarbonyl-5-(aminocarbonylamino)thiophen-2-yl]ethynyl]phenyl]pyridine-2-carboxamide
  • N-[3-[2-(4-carbamoyl-5-ureido-2-thienyl)ethynyl]phenyl]picolinamide

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
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.006 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0 0.5
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0169 0.0703 0.0434
Loa Loa (eye worm) hypothetical protein 0.0337 0.178 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0423 0.2335 0.3691
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0328 0.1726 0.2834
Trypanosoma brucei beta lactamase 0.0135 0.0486 0.5
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0169 0.0703 0.0496
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0169 0.0703 0.0258
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0423 0.2335 0.4223
Treponema pallidum penicillin-binding protein (pbp-2) 0.0914 0.5494 0.5153
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1512 0.9334 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0782 0.4642 0.8299
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0301 0.1555 0.2442
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0816 0.4863 0.8741
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0328 0.1726 0.1472
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0816 0.4863 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0328 0.1726 0.2477
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0816 0.4863 0.5194
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1446 0.8914 1
Brugia malayi hypothetical protein 0.0129 0.0447 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.006 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0 0.5
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0914 0.5494 0.5942
Chlamydia trachomatis transglycolase/transpeptidase 0.1512 0.9334 1
Echinococcus multilocularis lysine specific demethylase 5A 0.006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0914 0.5494 0.5
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0282 0.1427 0.1117
Treponema pallidum penicillin-binding protein (pbp-1) 0.1512 0.9334 0.9283
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0782 0.4642 0.9495
Schistosoma mansoni jumonji domain containing protein 0.006 0 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0782 0.4642 0.4932
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0914 0.5494 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0282 0.1427 0.215

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate ChEMBL. 23501112
IC50 (binding) > 20 uM Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments ChEMBL. 15911271
IC50 (binding) > 20 uM Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments ChEMBL. 15911271

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

2 literature references were collected for this gene.

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