Detailed information for compound 1617431

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.476 | Formula: C24H27NO3
  • H donors: 0 H acceptors: 0 LogP: 5.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1cc(OC)c(cc1c1c2C[C@H]2CCCCN2C1)OC
  • InChi: 1S/C24H27NO3/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
  • InChiKey: ANTGAFQZQJMDNP-OAHLLOKOSA-N  

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
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.5999 0.6669 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3158 0.2536 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.8 0.9578 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3158 0.2536 0.1741
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3158 0.2536 0.5
Chlamydia trachomatis biotin carboxylase 0.2867 0.2114 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3158 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3158 0.2536 0.1741
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3158 0.2536 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.5999 0.6669 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3158 0.2536 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.8 0.9578 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.3158 0.2536 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3158 0.2536 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.5133 0.5408 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3158 0.2536 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Stabilization of recombinant human topoisomerase 1-pBR322 DNA cleavage complex assessed as linear DNA formation at 0.5 uM after 60 mins by agarose gel electrophoresis ChEMBL. 25626146
GI50 (functional) = 0.5 uM Antiproliferative activity against human HL60 cells after 72 hrs by SRB assay ChEMBL. 22417638
GI50 (functional) = 0.9 uM Antiproliferative activity against human A549 cells after 72 hrs by MTT assay ChEMBL. 22417638
IC50 (functional) = 19 nM Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter counter method ChEMBL. 25626146
IC50 (functional) = 185 nM Antiproliferative activity against human CEM cells after 96 hrs by Coulter counter method ChEMBL. 25626146
Inhibition (binding) Inhibition of recombinant human topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA at 10 uM after 60 mins by agarose gel electrophoresis ChEMBL. 25626146
Inhibition (binding) = 12 % Inhibition of SIRT1 (unknown origin) using KI177 as substrate preincubated at 200 uM for 5 mins before substrate addition measured after 1 hr by Fluor de Lys fluorescence assay ChEMBL. 25626146
Inhibition (binding) = 12 % Inhibition of recombinant human SIRT1 expressed in Escherichia coli at 200 uM by Fluor de Lys assay relative to control LITERATURE. 27153347
Inhibition (binding) = 65 % Inhibition of SIRT2 (unknown origin) using KI179 as substrate preincubated at 200 uM for 5 mins before substrate addition measured after 1 hr by Fluor de Lys fluorescence assay ChEMBL. 25626146
Inhibition (binding) = 65 % Inhibition of recombinant human SIRT2 expressed in Escherichia coli at 200 uM by Fluor de Lys assay relative to control LITERATURE. 27153347

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25626146
Mus musculus ChEMBL23 25626146

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

2 literature references were collected for this gene.

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