Detailed information for compound 1508541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.839 | Formula: C21H18ClN3O3
  • H donors: 3 H acceptors: 3 LogP: 3.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]([C@@H](c1ccc(cc1)Cl)O)NC(=O)c1cccc2c1nc([nH]2)c1ccco1
  • InChi: 1S/C21H18ClN3O3/c1-12(19(26)13-7-9-14(22)10-8-13)23-21(27)15-4-2-5-16-18(15)25-20(24-16)17-6-3-11-28-17/h2-12,19,26H,1H3,(H,23,27)(H,24,25)/t12-,19+/m1/s1
  • InChiKey: KTYSRPDSGHGOIL-BLVKFPJESA-N  


Substructure search Similarity search

Network

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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 tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.7943 0.4422 1
Trichomonas vaginalis conserved hypothetical protein 0.047 0.0179 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.033 0.0099 0.0225
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.7943 0.4422 1
Treponema pallidum penicillin-binding protein (pbp-2) 0.047 0.0179 0.4734
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0427 0.0154 0.0349
Chlamydia trachomatis transglycolase/transpeptidase 0.0667 0.029 1
Loa Loa (eye worm) glutaminase 0.0266 0.0063 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0427 0.0154 0.0349
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0467 0.0177 0.04
Brugia malayi glutaminase DH11.1 0.0266 0.0063 1
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.0042 0.5
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0665 0.0289 0.0655
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0467 0.0177 0.04
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0166 0.0006 0.0014
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0667 0.029 0.5
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0427 0.0154 0.0349
Treponema pallidum penicillin-binding protein (pbp-3) 0.082 0.0378 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0467 0.0177 0.04
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.0042 0.5
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.3231 0.1746 0.1694
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.047 0.0179 0.0404
Mycobacterium ulcerans penicillin-binding protein PbpA 0.033 0.0099 0.0225
Treponema pallidum penicillin-binding protein (pbp-1) 0.0667 0.029 0.7692
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0166 0.0006 0.0014
Mycobacterium ulcerans glutaminase 0.0266 0.0063 0.0143
Mycobacterium leprae Probable cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.7943 0.4422 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0158 0.0002 0.0004
Loa Loa (eye worm) glutaminase 2 0.0266 0.0063 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.047 0.0179 0.0404
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.033 0.0099 0.0225

Activities

No activities found for this compound.

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

No literature references available for this target.

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