Detailed information for compound 1785966

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.947 | Formula: C22H22ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)sc(c2C)C
  • InChi: 1S/C22H22ClN3O2S/c1-5-24-17(27)10-16-21-19(12(3)26-28-21)22-18(11(2)13(4)29-22)20(25-16)14-6-8-15(23)9-7-14/h6-9,16H,5,10H2,1-4H3,(H,24,27)/t16-/m0/s1
  • InChiKey: BEBIPBFPYIYAQJ-INIZCTEOSA-N  

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 bromodomain containing 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Giardia lamblia Kinase, putative Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Toxoplasma gondii bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus multilocularis bromodomain containing 2 Get druggable targets OG5_126719 All targets in OG5_126719
Neospora caninum bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Candida albicans two potential bromodomain protein similar to S. cerevisiae transcription regulator BDF1 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Schistosoma japonicum ko:K08871 bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Schistosoma mansoni bromodomain-containing protein 3 brd3 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Entamoeba histolytica bromodomain-containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Brugia malayi hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus granulosus bromodomain containing 2 Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis histone acetyltransferase gcn5, putative Get druggable targets OG5_126719 All targets in OG5_126719
Loa Loa (eye worm) bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein 4, brd4, putative Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719
Echinococcus multilocularis Bromodomain containing protein Get druggable targets OG5_126719 All targets in OG5_126719
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_126719 All targets in OG5_126719

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
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.3389 0.3389
Trichomonas vaginalis cyclins, putative 0.0059 0.4577 0.4577
Echinococcus granulosus cyclin dependent kinase 5 0.005 0.2782 0.2782
Echinococcus granulosus cyclin dependent kinase 0.005 0.2782 0.2782
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.005 0.2782 1
Loa Loa (eye worm) bromodomain containing protein 0.0038 0.0413 0.0413
Giardia lamblia G2/mitotic-specific cyclin B 0.0087 1 1
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0086 0.9823 0.9823
Brugia malayi cell division control protein 2 homolog 0.005 0.2782 0.2782
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Entamoeba histolytica cell division protein kinase 2, putative 0.005 0.2782 0.2782
Trichomonas vaginalis bromodomain containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis cyclin B, putative 0.0087 1 1
Echinococcus multilocularis Bromodomain containing protein 0.0038 0.0413 0.0413
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.005 0.2782 0.2782
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis cyclins, putative 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis bromodomain containing protein, putative 0.0053 0.3389 0.3389
Giardia lamblia Kinase, putative 0.0038 0.0413 0.0413
Loa Loa (eye worm) hypothetical protein 0.005 0.2676 0.2676
Entamoeba histolytica cyclin, putative 0.0087 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.005 0.2782 0.2782
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2782 0.2782
Echinococcus granulosus cyclin B 0.0087 1 1
Trypanosoma brucei mitotic cyclin 6 0.0087 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.005 0.2782 0.2782
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis histone acetyltransferase gcn5, putative 0.0038 0.0413 0.0413
Loa Loa (eye worm) hypothetical protein 0.0051 0.2852 0.2852
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis cyclin A, putative 0.0087 1 1
Brugia malayi Bromodomain containing protein 0.0086 0.9823 0.9823
Entamoeba histolytica bromodomain-containing protein 0.0038 0.0413 0.0413
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trypanosoma cruzi cyclin 6, putative 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trypanosoma cruzi CYC2-like cyclin, putative 0.0087 1 1
Giardia lamblia Kinase, CMGC CDK 0.005 0.2782 0.2782
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Brugia malayi Cyclin, N-terminal domain containing protein 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2782 0.2782
Trichomonas vaginalis cyclins, putative 0.0087 1 1
Plasmodium vivax protein kinase Crk2 0.005 0.2782 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Plasmodium falciparum protein kinase 5 0.005 0.2782 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0087 1 1
Schistosoma mansoni serine/threonine protein kinase 0.005 0.2782 0.2782
Brugia malayi Protein kinase domain containing protein 0.005 0.2782 0.2782
Echinococcus granulosus cyclin dependent kinase 1 0.005 0.2782 0.2782
Trichomonas vaginalis cyclins, putative 0.0087 1 1
Trypanosoma cruzi cyclin, putative 0.0087 1 1
Trichomonas vaginalis cyclin B, putative 0.0087 1 1
Echinococcus multilocularis cyclin B 0.0087 1 1
Schistosoma mansoni cyclin B 0.0087 1 1
Echinococcus multilocularis cyclin dependent kinase 5 0.005 0.2782 0.2782
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.2261 0.2261
Echinococcus granulosus bromodomain containing 2 0.0086 0.9823 0.9823
Trichomonas vaginalis cyclins, putative 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein 4, brd4, putative 0.0038 0.0413 0.0413
Echinococcus multilocularis cyclin dependent kinase 0.005 0.2782 0.2782
Entamoeba histolytica cell division protein kinase 2, putative 0.005 0.2782 0.2782
Entamoeba histolytica bromodomain-containing protein 0.0038 0.0413 0.0413
Onchocerca volvulus 0.0087 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.005 0.2782 0.2782
Echinococcus multilocularis bromodomain containing 2 0.0086 0.9823 0.9823
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trypanosoma cruzi cyclin, putative 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Brugia malayi Bromodomain containing protein 0.0086 0.9823 0.9823
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.3389 0.3389
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0086 0.9823 0.9823
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Schistosoma mansoni serine/threonine protein kinase 0.005 0.2782 0.2782
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.005 0.2782 0.2782
Leishmania major cyclin 0.0087 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2782 0.2782
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.3389 0.3389
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.005 0.2782 0.2782
Entamoeba histolytica bromodomain-containing protein 0.0038 0.0413 0.0413
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0413 0.0413
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413
Loa Loa (eye worm) hypothetical protein 0.0086 0.9823 0.9823
Trichomonas vaginalis bromodomain-containing protein, putative 0.0053 0.3389 0.3389
Giardia lamblia Kinase, CMGC CDK 0.005 0.2782 0.2782
Trichomonas vaginalis cyclin B, putative 0.0087 1 1
Trichomonas vaginalis cyclin B, putative 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0086 0.9823 0.9823
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0413 0.0413

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.036 uM Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA ChEMBL. 24900758
IC50 (binding) = 0.32 uM Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs ChEMBL. 24900758

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.

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