Detailed information for compound 1617437

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.882 | Formula: C22H24ClNO6
  • H donors: 2 H acceptors: 6 LogP: 5.85 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[Cl](=O)(=O)=O.Oc1cccc(c1)[C@@]12CCN([C@@H](C2)/C(=C\c2ccccc2)/C(=O)C1)C
  • InChi: 1S/C22H23NO2.ClHO4/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16;2-1(3,4)5/h2-9,12-13,20,24H,10-11,14-15H2,1H3;(H,2,3,4,5)/b19-12+;/t20-,22+;/m0./s1
  • InChiKey: SCFMWKWWDWLGMY-CHDCOBPDSA-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
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9185 0.9617 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.3626 0.3226 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6888 0.6976 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3626 0.3226 1
Schistosoma mansoni pyruvate carboxylase 0.3626 0.3226 0.3226
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.129 0.0541 0.1676
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3626 0.3226 0.5531
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3626 0.3226 0.3226
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.129 0.0541 0.1676
Toxoplasma gondii pyruvate carboxylase 0.3626 0.3226 0.3226
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3626 0.3226 1
Trypanosoma brucei unspecified product 0.2384 0.1798 0.1798
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3626 0.3226 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1623 0.0924 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.129 0.0541 0.1676
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3626 0.3226 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.129 0.0541 0.0541
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3626 0.3226 0.2839
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.129 0.0541 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3626 0.3226 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1623 0.0924 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3626 0.3226 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.129 0.0541 0.0927
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.129 0.0541 0.1676
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.129 0.0541 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.5893 0.5832 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3626 0.3226 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.129 0.0541 0.0927
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.129 0.0541 0.1676
Chlamydia trachomatis biotin carboxylase 0.3292 0.2843 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3626 0.3226 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3626 0.3226 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.9185 0.9617 0.5
Leishmania major propionyl-coa carboxylase beta chain, putative 0.129 0.0541 0.0541
Leishmania major carboxylase, putative 0.3626 0.3226 0.3226
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6888 0.6976 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3626 0.3226 0.3226
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.129 0.0541 0.1676
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3626 0.3226 0.5531
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.129 0.0541 0.0927
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.129 0.0541 0.0541
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3626 0.3226 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.129 0.0541 0.0541
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3626 0.3226 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.745 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.709 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.68 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.647 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.601 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.578 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.524 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.506 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.304 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.258 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference

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.

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