Detailed information for compound 518477

Basic information

Technical information
  • TDR Targets ID: 518477
  • Name: 4-(2-chlorophenyl)-9-hydroxy-6-methyl-8-(4-py rrolidin-1-ylbutyl)pyrrolo[3,4-c]carbazole-1, 3-dione
  • MW: 502.004 | Formula: C29H28ClN3O3
  • H donors: 2 H acceptors: 3 LogP: 5.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1cc2c(cc1CCCCN1CCCC1)n(c1c2c2c(=O)[nH]c(=O)c2c(c1)c1ccccc1Cl)C
  • InChi: 1S/C29H28ClN3O3/c1-32-22-14-17(8-4-5-11-33-12-6-7-13-33)24(34)16-20(22)25-23(32)15-19(18-9-2-3-10-21(18)30)26-27(25)29(36)31-28(26)35/h2-3,9-10,14-16,34H,4-8,11-13H2,1H3,(H,31,35,36)
  • InChiKey: WCRUEPKTOWQCQO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(2-chlorophenyl)-9-hydroxy-6-methyl-8-[4-(1-pyrrolidinyl)butyl]pyrrolo[3,4-c]carbazole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxy-6-methyl-8-(4-pyrrolidinobutyl)pyrrolo[3,4-c]carbazole-1,3-quinone
  • 4-(2-chlorophenyl)-9-hydroxy-6-methyl-8-(4-1-pyrrolidinylbutyl)pyrrolo[3,4-c]carbazole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxy-6-methyl-8-(4-pyrrolidin-1-ylbutyl)pyrrolo[3,4-c]carbazole-1,3-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens WEE1 G2 checkpoint kinase Starlite/ChEMBL References
Homo sapiens checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania braziliensis protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma brucei wee1-like protein kinase Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Leishmania mexicana protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Leishmania infantum protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania donovani protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma congolense Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
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 serine/threonine-protein kinase, putative,protein kinase, putative 0.0069 0.1002 1
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0324 0.5
Treponema pallidum biotin--acetyl-CoA-carboxylase ligase 0.0184 0.3818 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.089 0.8425
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.089 0.8425
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 0.1002 1
Giardia lamblia Hypothetical protein 0.004 0.0288 1
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.2797 0.2584
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0324 1
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0218 0.0806
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Echinococcus multilocularis biotin protein ligase 0.004 0.0288 0.0274
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.089 0.3296
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Loa Loa (eye worm) runx1 0.0055 0.0637 0.0637
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0324 0.1202
Echinococcus multilocularis Protein lozenge 0.0055 0.0637 0.1626
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.089 0.8425
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.2797 0.6276
Trypanosoma brucei wee1-like protein kinase 0.0069 0.1002 1
Echinococcus multilocularis biotin protein ligase 0.004 0.0288 0.0274
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 0.4286 0.4286
Chlamydia trachomatis hypothetical protein 0.0055 0.065 1
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.2797 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.089 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0324 0.5
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0069 0.1002 1
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0324 0.5
Loa Loa (eye worm) biotin protein ligase 1 0.004 0.0288 0.0288
Entamoeba histolytica biotin--acetyl-CoA-carboxylase ligase, putative 0.004 0.0288 0.0766
Onchocerca volvulus 0.0435 1 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.089 0.089
Echinococcus multilocularis N terminal of biotin protein ligase 0.0055 0.065 0.1674
Plasmodium falciparum biotin protein ligase, putative 0.004 0.0288 1
Entamoeba histolytica hypothetical protein, conserved 0.0055 0.065 0.6314
Loa Loa (eye worm) hypothetical protein 0.0435 1 1
Echinococcus granulosus N terminal of biotin protein ligase 0.0055 0.065 0.2407
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.089 0.8425
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.089 0.1504
Schistosoma mansoni lozenge 0.0055 0.0637 0.0872
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.089 0.2605
Loa Loa (eye worm) hypothetical protein 0.0435 1 1
Plasmodium falciparum biotin--acetyl-CoA-carboxylase, putative 0.004 0.0288 1
Mycobacterium ulcerans bifunctional protein BirA 0.0172 0.3529 0.5
Brugia malayi Protein kinase domain containing protein 0.0203 0.4286 0.4116
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.4286 1
Loa Loa (eye worm) acetyltransferase 0.0142 0.2797 0.2797
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 0.1002 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0324 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.2699 1
Mycobacterium leprae POSSIBLE BIFUNCTIONAL PROTEIN BirA: BIOTIN OPERON REPRESSOR + BIOTIN--[ACETYL-COA-CARBOXYLASE] SYNTHETASE (BIOTIN--PROTEIN LIGAS 0.0029 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 0.1002 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.089 0.0619
Schistosoma mansoni biotin-protein ligase 0.0055 0.065 0.0904
Wolbachia endosymbiont of Brugia malayi biotin-(acetyl-CoA carboxylase) ligase 0.004 0.0288 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of Chk1 (unknown origin) ChEMBL. 18191399
IC50 (binding) = 4 nM Inhibition of Chk1 (unknown origin) ChEMBL. 18191399
IC50 (binding) = 36 nM Inhibition of human Wee1 ChEMBL. 18191399
IC50 (binding) = 36 nM Inhibition of human Wee1 ChEMBL. 18191399
pKa = 10.5 Dissociation constant, pKa of the compound ChEMBL. 18191399

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.

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