Detailed information for compound 516960

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.87 | Formula: C21H21ClN4O2
  • H donors: 2 H acceptors: 3 LogP: 2.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C(=O)NCC(=O)N[C@@H]1CCN(C1)Cc1ccc(cc1)Cl
  • InChi: 1S/C21H21ClN4O2/c22-18-6-4-15(5-7-18)13-26-9-8-19(14-26)25-20(27)12-24-21(28)17-3-1-2-16(10-17)11-23/h1-7,10,19H,8-9,12-14H2,(H,24,28)(H,25,27)/t19-/m1/s1
  • InChiKey: ZOSYWIXTJOFFSG-LJQANCHMSA-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 chemokine (C-C motif) receptor 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0323 0.1873 0.2834
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0802 0.4954 0.8741
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0802 0.4954 1
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0.0235 1
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0296 0.1704 0.2442
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0769 0.4737 0.8299
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1486 0.9346 0.5
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0416 0.247 0.4223
Treponema pallidum penicillin-binding protein (pbp-2) 0.0899 0.5574 0.5153
Onchocerca volvulus 0.0031 0 0.5
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0166 0.0867 0.0258
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0166 0.0867 0.0496
Trypanosoma brucei beta lactamase 0.0133 0.0654 0.5
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0323 0.1873 0.2477
Loa Loa (eye worm) hypothetical protein 0.0331 0.1926 1
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0166 0.0867 0.0434
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0416 0.247 0.3691
Schistosoma mansoni jumonji domain containing protein 0.0068 0.0235 1
Brugia malayi jmjC domain containing protein 0.0068 0.0235 0.3819
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.0235 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.0235 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0277 0.1579 0.1117
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0899 0.5574 1
Brugia malayi jmjC domain containing protein 0.0068 0.0235 0.3819
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0769 0.4737 0.9495
Onchocerca volvulus 0.0031 0 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0769 0.4737 0.4932
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0277 0.1579 0.215
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.0235 1
Trichomonas vaginalis conserved hypothetical protein 0.0899 0.5574 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.1486 0.9346 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.0235 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.1486 0.9346 0.9283
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1422 0.8933 1
Brugia malayi hypothetical protein 0.0127 0.0616 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0899 0.5574 0.5942
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0.0235 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.0235 0.1222
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0323 0.1873 0.1472
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0802 0.4954 0.5194

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis ChEMBL. 18313297
IC50 (functional) 0 Antagonist activity at human CCR2 in THP1 cells assessed as inhibition of MCP1-induced chemotaxis ChEMBL. 18313297
IC50 (binding) > 10000 nM Displacement of [125I]MCP1 from human CCR2b in THP1 cells ChEMBL. 18313297
IC50 (binding) > 10000 nM Displacement of [125I]MCP1 from human CCR2b in THP1 cells ChEMBL. 18313297

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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