Detailed information for compound 1854406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.791 | Formula: C18H15ClN4O
  • H donors: 2 H acceptors: 2 LogP: 4.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)nc([nH]2)n1[nH]c(c(c1=O)Cc1ccccc1)C
  • InChi: 1S/C18H15ClN4O/c1-11-14(9-12-5-3-2-4-6-12)17(24)23(22-11)18-20-15-8-7-13(19)10-16(15)21-18/h2-8,10,22H,9H2,1H3,(H,20,21)
  • InChiKey: YHDMXPRISYNNQC-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

Species Target name Source Bibliographic reference
Homo sapiens alkB, alkylation repair homolog 3 (E. coli) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
Mycobacterium leprae Conserved hypothetical protein Get druggable targets OG5_134523 All targets in OG5_134523
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
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0217 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0217 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0217 0.033
Onchocerca volvulus 0.0057 0.1019 1
Mycobacterium leprae Conserved hypothetical protein 0.023 0.5679 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0217 0.033
Loa Loa (eye worm) hypothetical protein 0.0027 0.0217 0.1888
Entamoeba histolytica hypothetical protein 0.0042 0.0599 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0217 0.033
Entamoeba histolytica hypothetical protein 0.0042 0.0599 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0021 0.003 0.0053
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0021 0.003 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0217 0.033
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0217 0.033
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0217 0.0382
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0217 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0217 0.033
Brugia malayi hypothetical protein 0.0042 0.0599 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0217 0.033
Entamoeba histolytica hypothetical protein 0.0042 0.0599 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0217 0.0382
Loa Loa (eye worm) hypothetical protein 0.0027 0.0217 0.1888
Entamoeba histolytica hypothetical protein 0.0042 0.0599 1
Mycobacterium ulcerans hypothetical protein 0.0027 0.0217 0.033
Mycobacterium tuberculosis Conserved hypothetical protein 0.023 0.5679 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0021 0.003 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0021 0.003 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.1019 1
Mycobacterium ulcerans hypothetical protein 0.023 0.5679 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1019 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0217 0.1888
Echinococcus multilocularis tumor protein p63 0.0391 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 uM Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis ChEMBL. 24461353
Inhibition (functional) = 87 % Antiproliferative activity against human DU145 cells at 10 uM after 7 days by 3-D agar-based WST-assay ChEMBL. 24461353

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.