Detailed information for compound 21696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.771 | Formula: C19H12ClN3O
  • H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)Nc1ccc2c(n1)c1ncccc1cc2
  • InChi: 1S/C19H12ClN3O/c20-15-8-5-14(6-9-15)19(24)23-16-10-7-13-4-3-12-2-1-11-21-17(12)18(13)22-16/h1-11H,(H,22,23,24)
  • InChiKey: ZMNPBIYOWLZXCG-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

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
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.1012 0.5372 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0435 0.1676 0.3119
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0876 0.4497 0.5062
Leishmania major xanthine phosphoribosyltransferase 0.0181 0.0043 0.5
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0043 0.5
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0876 0.4497 0.8372
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0408 0.1502 0.318
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.1012 0.5372 0.5372
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0043 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.1627 0.9316 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.1627 0.9316 0.9316
Trypanosoma brucei beta lactamase 0.0325 0.0965 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.156 0.8885 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.1012 0.5372 0.6046
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.031 0.0875 0.1852
Giardia lamblia Guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Loa Loa (eye worm) hypothetical protein 0.0437 0.1683 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0911 0.4724 0.8795
Brugia malayi hypothetical protein 0.0437 0.1683 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0911 0.4724 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0911 0.4724 0.5317
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0435 0.1676 0.3547
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0876 0.4497 0.9519
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1627 0.9316 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1012 0.5372 1
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0676 0.322 0.6815
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0043 0.5
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0181 0.0043 0.5
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0043 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0408 0.1502 0.1691
Mycobacterium ulcerans lipoprotein LpqF 0.0325 0.0965 0.1087
Onchocerca volvulus 0.0437 0.1683 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0325 0.0965 0.2044
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0408 0.1502 0.2797
Loa Loa (eye worm) hypothetical protein 0.0437 0.1683 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0676 0.322 0.3624
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0325 0.0965 0.1797
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.0315 0.0667
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0181 0.0043 0.5
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0181 0.0043 0.5
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0181 0.0043 0.0048

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.023 uM Minimum inhibitory concentration measured against M. gallisepticum K514 in the presence of extra copper ChEMBL. 2002460
MIC (functional) > 100 uM Minimum inhibitory concentration measured against M. gallisepticum K514 in the absence of extra copper ChEMBL. 2002460

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.