Detailed information for compound 173075

Basic information

Technical information
  • TDR Targets ID: 173075
  • Name: 1,7-Annulated indolocarbazole deriv. 13Bd
  • MW: 463.408 | Formula: C25H16F3N3O3
  • H donors: 3 H acceptors: 3 LogP: 4.02 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1Cc2cccc3c2n(C1)c1c2[nH]c4c(c2c2c(c31)c(=O)[nH]c2=O)ccc(c4)C(F)(F)F
  • InChi: 1S/C25H16F3N3O3/c26-25(27,28)12-4-5-13-15(7-12)29-20-16(13)18-19(24(34)30-23(18)33)17-14-3-1-2-11-6-10(9-32)8-31(21(11)14)22(17)20/h1-5,7,10,29,32H,6,8-9H2,(H,30,33,34)
  • InChiKey: MNRDIPITARDCSE-UHFFFAOYSA-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 cyclin D1 Starlite/ChEMBL References
Homo sapiens protein kinase, cAMP-dependent, catalytic, gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 Get druggable targets OG5_126748 All targets in OG5_126748
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Candida albicans protein kinase A Get druggable targets OG5_126748 All targets in OG5_126748
Cryptosporidium parvum protein kinase, cAMP-dependent, catalytic chain Get druggable targets OG5_126748 All targets in OG5_126748
Neospora caninum AGC kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania donovani protein kinase A catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania mexicana protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Neospora caninum AGC kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) AGC/PKA protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Toxoplasma gondii AGC kinase Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma congolense protein kinase A catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma congolense cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum ko:K04345 protein kinase A, putative Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Candida albicans cAMP-dependent protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum Protein kinase DC2, putative Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania major protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma congolense cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania infantum protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei gambiense protein kinase A catalytic subunit isoform 1,protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum cAMP-dependent protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126748 All targets in OG5_126748
Theileria parva cAMP-dependent protein kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania mexicana protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Candida albicans cAMP-dependent protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126748 All targets in OG5_126748
Candida albicans protein kinase A Get druggable targets OG5_126748 All targets in OG5_126748
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium berghei cAMP-dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum cAMP-dependent protein kinase catalytic subunit alpha, putative Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei gambiense protein kinase A catalytic subunit isoform 2,protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma japonicum ko:K04345 protein kinase A, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126748 All targets in OG5_126748
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126748 All targets in OG5_126748
Toxoplasma gondii AGC kinase Get druggable targets OG5_126748 All targets in OG5_126748
Theileria parva cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus granulosus enhancer of mRNA decapping protein 4 Get druggable targets OG5_126748 All targets in OG5_126748
Loa Loa (eye worm) AGC/PKA protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania infantum protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania major protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Echinococcus multilocularis enhancer of mRNA decapping protein 4 Get druggable targets OG5_126748 All targets in OG5_126748
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei protein kinase A catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania major protein kinase A catalytic subunit isoform 2 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania mexicana protein kinase A catalytic subunit isoform 2 Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania braziliensis protein kinase A catalytic subunit isoform 1 Get druggable targets OG5_126748 All targets in OG5_126748
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126748 All targets in OG5_126748
Cryptosporidium hominis protein kinase (EC 2.7.1.37), cAMP-dependent, catalytic chain Get druggable targets OG5_126748 All targets in OG5_126748
Plasmodium knowlesi cAMP-dependent protein kinase catalytic subunit, putative Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania braziliensis protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
Leishmania infantum protein kinase A catalytic subunit isoform 2 Get druggable targets OG5_126748 All targets in OG5_126748
Trypanosoma brucei gambiense protein kinase A catalytic subunit Get druggable targets OG5_126748 All targets in OG5_126748
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
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0179 0.2839 0.2839
Trypanosoma brucei acetyl-CoA carboxylase 0.047 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0179 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0179 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0179 0.2839 0.5074
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0179 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0179 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0179 0.2839 1
Leishmania major carboxylase, putative 0.0179 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.008 0.0405 0.5
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0179 0.2839 0.2839
Toxoplasma gondii pyruvate carboxylase 0.0179 0.2839 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.047 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0453 0.9595 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.008 0.0405 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0179 0.2839 0.2839
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0179 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0179 0.2839 0.5074
Schistosoma mansoni pyruvate carboxylase 0.0179 0.2839 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0179 0.2839 1
Leishmania major acetyl-CoA carboxylase, putative 0.047 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0179 0.2839 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.047 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.0453 0.9595 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.047 1 1
Chlamydia trachomatis biotin carboxylase 0.0162 0.2433 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0179 0.2839 0.2839
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.047 1 1
Trypanosoma brucei unspecified product 0.0118 0.1329 0.1329
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.034 0.6803 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0179 0.2839 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0291 0.5594 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.034 0.6803 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0179 0.2839 1
Mycobacterium ulcerans pyruvate carboxylase 0.0179 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
Fold increase (functional) = 1.34 G1 cell cycle arrest (fold increase over control) in HCT-116 cells at IC50 ChEMBL. 15149644
Fold increase (functional) = 1.47 G1 cell cycle arrest (fold increase over control) in HCT-116 cells at 3*IC50 ChEMBL. 15149644
IC50 (binding) 0 uM Inhibition of Cyclin E-cyclin-dependent kinase 2 mediated RbING-phosphorylation (not tested) ChEMBL. 15149644
IC50 (binding) = 0.023 uM Inhibition of Cyclin D1-cyclin-dependent kinase 4. ChEMBL. 15149644
IC50 (binding) = 0.023 uM Inhibition of Cyclin D1-cyclin-dependent kinase 4. ChEMBL. 15149644
IC50 (functional) = 0.69 uM Antiproliferative activity against NCIH-460 (human lung) cell line. ChEMBL. 15149644
IC50 (functional) = 0.69 uM Antiproliferative activity against NCIH-460 (human lung) cell line. ChEMBL. 15149644
IC50 (functional) = 1.25 uM Antiproliferative activity against HCT-116 (human colon carcinoma) cell line. ChEMBL. 15149644
IC50 (functional) = 1.25 uM Antiproliferative activity against HCT-116 (human colon carcinoma) cell line. ChEMBL. 15149644
IC50 (binding) > 2 uM Inhibition of protein kinase A mediated histone phosphorylation ChEMBL. 15149644
IC50 (binding) > 2 uM Inhibition of protein kinase A mediated histone phosphorylation ChEMBL. 15149644
S = 4.81 mg ml-1 Solubility measured in 10% solution in EtOH. ChEMBL. 15149644

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15149644

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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