Detailed information for compound 430992

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.402 | Formula: C20H24O5
  • H donors: 1 H acceptors: 4 LogP: 1.34 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)[C@@H](O)[C@H]1[C@@]23CO[C@H](C1(C)C)CC2=O
  • InChi: 1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,11-,13+,14+,15-,19+,20-/m1/s1
  • InChiKey: LWOAEMJVKDXOEG-ZOWAPRDESA-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 ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2271 0.3626 1
Treponema pallidum pyruvate carboxylase subunit B 0.0209 0.0066 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2271 0.3626 0.3626
Toxoplasma gondii pyruvate carboxylase 0.2271 0.3626 0.3584
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.5962 1 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0869 0.1205 0.1205
Trypanosoma brucei unspecified product 0.1493 0.2283 0.2232
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2271 0.3626 0.5922
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0808 0.11 0.2905
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2271 0.3626 0.3584
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0808 0.11 0.2905
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0808 0.11 0.11
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0808 0.11 0.1041
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0209 0.0066 0.0066
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0808 0.11 0.11
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0209 0.0066 0.0066
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2271 0.3626 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2271 0.3626 1
Leishmania major carboxylase, putative 0.2271 0.3626 0.3584
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0209 0.0066 0.0066
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0808 0.11 0.172
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0513 0.0591 0.0591
Toxoplasma gondii carbamoylphosphate synthetase 0.0513 0.0591 0.0529
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0513 0.0591 0.0874
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4315 0.7155 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.5962 1 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0869 0.1205 0.1205
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0808 0.11 0.2905
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0513 0.0591 0.0874
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0808 0.11 0.1041
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2271 0.3626 0.3584
Schistosoma mansoni aspartate carbamoyltransferase 0.0513 0.0591 0.0591
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.5753 0.9639 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2271 0.3626 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.3691 0.6079 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2271 0.3626 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0808 0.11 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2271 0.3626 0.3584
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0209 0.0066 0.0066
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0513 0.0591 0.0742
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0808 0.11 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.5962 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0808 0.11 0.172
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0808 0.11 0.1041
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2271 0.3626 0.3626
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0808 0.11 0.2905
Leishmania major acetyl-CoA carboxylase, putative 0.5962 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2271 0.3626 0.3626
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0808 0.11 0.2905
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0513 0.0591 0.1476
Echinococcus multilocularis Biotin lipoyl attachment 0.0209 0.0066 0.0066
Chlamydia trachomatis biotin carboxylase 0.2062 0.3266 1
Schistosoma mansoni pyruvate carboxylase 0.2271 0.3626 0.3626
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0209 0.0066 0.0066
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2271 0.3626 0.5922
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2271 0.3626 1
Echinococcus granulosus sterol O acyltransferase 1 0.0869 0.1205 0.1205
Loa Loa (eye worm) hypothetical protein 0.0784 0.1059 0.1037
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1017 0.1461 0.5
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0808 0.11 0.172
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0808 0.11 0.2905
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0209 0.0066 0.0066
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0808 0.11 0.11
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2271 0.3626 0.3626
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0808 0.11 0.2905
Loa Loa (eye worm) hypothetical protein 0.0869 0.1205 0.119
Schistosoma mansoni acetyl-CoA carboxylase 0.5962 1 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0209 0.0066 0.0066
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0808 0.11 0.2905
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0513 0.0591 0.0529
Mycobacterium ulcerans pyruvate carboxylase 0.2271 0.3626 1
Echinococcus granulosus Biotin lipoyl attachment 0.0209 0.0066 0.0066
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0209 0.0066 0.0066
Leishmania major carbamoyl-phosphate synthase, putative 0.0513 0.0591 0.0529
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0808 0.11 0.2905
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0513 0.0591 0.1476
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4315 0.7155 1
Trypanosoma brucei acetyl-CoA carboxylase 0.5962 1 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0808 0.11 0.1041
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1017 0.1461 0.5
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0808 0.11 0.3233
Brugia malayi Carboxyl transferase domain containing protein 0.5753 0.9639 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2271 0.3626 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0513 0.0591 0.0742
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0808 0.11 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0513 0.0591 0.0591

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.73 ug ml-1 Cytotoxicity against human K562 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 3.73 ug ml-1 Cytotoxicity against human K562 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 8.87 ug ml-1 Cytotoxicity against human MCF7 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 8.87 ug ml-1 Cytotoxicity against human MCF7 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 16.94 ug ml-1 Cytotoxicity against human OVCA2780 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 27.22 ug ml-1 Cytotoxicity against human A549 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 27.22 ug ml-1 Cytotoxicity against human A549 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 33.16 ug ml-1 Cytotoxicity against human DU145 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663
IC50 (functional) = 33.16 ug ml-1 Cytotoxicity against human DU145 cells after 48 hrs by MTT colorimetric assay ChEMBL. 17189663

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17189663

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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