Detailed information for compound 1961864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.835 | Formula: C19H20ClN3O
  • H donors: 2 H acceptors: 1 LogP: 3.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(Cl)cccc1c1ccnc2c1cc([nH]2)C1CCNCC1
  • InChi: 1S/C19H20ClN3O/c1-24-18-14(3-2-4-16(18)20)13-7-10-22-19-15(13)11-17(23-19)12-5-8-21-9-6-12/h2-4,7,10-12,21H,5-6,8-9H2,1H3,(H,22,23)
  • InChiKey: QYNOXIYXUPRZQQ-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-dependent kinase 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_130531 All targets in OG5_130531
Brugia malayi cyclin-dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma mansoni kinase Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Candida albicans similar ot C terminus of S. cerevisiae SGV1 (YPR161C) Get druggable targets OG5_130531 All targets in OG5_130531
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
Candida albicans CDC2-related protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 9 372 aa 313 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0083 0.1807 0.2569
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.004 0.0305 0.0276
Loa Loa (eye worm) PHD-finger family protein 0.0042 0.0379 0.0388
Giardia lamblia Kinase, CMGC MAPK 0.004 0.0305 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.004 0.0305 0.0183
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.004 0.0305 0.4793
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0047 0.0557 1
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0557 0.1633
Brugia malayi Bromodomain containing protein 0.0078 0.1634 0.2086
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.004 0.0305 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0073 0.1465 0.1358
Brugia malayi PHD-finger family protein 0.0051 0.0683 0.0593
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0073 0.1465 0.1358
Loa Loa (eye worm) hypothetical protein 0.0222 0.6672 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0557 0.5
Trichomonas vaginalis CMGC family protein kinase 0.004 0.0305 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.0064 0.1162 0.105
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0047 0.0557 0.5
Echinococcus multilocularis tumor protein p63 0.0318 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0557 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.3936 0.5822
Schistosoma mansoni kinase 0.0055 0.083 0.2436
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.004 0.0305 0.5484
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0121 0.3154 0.3067
Trypanosoma brucei protein kinase, putative 0.0049 0.0637 1
Loa Loa (eye worm) bromodomain containing protein 0.0036 0.0168 0.0066
Schistosoma mansoni zinc finger protein 0.004 0.0304 0.0891
Echinococcus granulosus fetal alzheimer antigen falz 0.0046 0.0515 0.0395
Echinococcus granulosus mitogen activated protein kinase 3 0.004 0.0305 0.0183
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.004 0.0305 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0125 0.0366
Toxoplasma gondii aldehyde dehydrogenase 0.0047 0.0557 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0125 0.0366
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0305 0.0896
Trichomonas vaginalis CMGC family protein kinase 0.004 0.0305 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0557 0.1633
Echinococcus granulosus mitogen activated protein kinase 0.004 0.0305 0.0183
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0055 0.083 0.1078
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0046 0.0515 0.151
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0125 0.0366
Echinococcus multilocularis mitogen activated protein kinase 3 0.004 0.0305 0.0183
Schistosoma mansoni hypothetical protein 0.0042 0.0379 0.1112
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.004 0.0305 1
Schistosoma mansoni bromodomain containing protein 0.0129 0.3408 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0121 0.3154 0.3067
Echinococcus multilocularis cyclin dependent kinase 9 0.0055 0.083 0.0714
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0047 0.0557 0.0437
Trichomonas vaginalis CMGC family protein kinase 0.004 0.0305 0.5
Onchocerca volvulus 0.0046 0.0536 1
Echinococcus granulosus survival motor neuron protein 1 0.0222 0.6672 0.663
Schistosoma mansoni survival motor neuron protein 0.0045 0.0496 0.1455
Brugia malayi Bromodomain containing protein 0.0153 0.424 0.618
Brugia malayi hypothetical protein 0.0222 0.6672 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0536 0.0629
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.083 0.2436
Brugia malayi cyclin-dependent kinase 9 0.0055 0.083 0.0825
Loa Loa (eye worm) hypothetical protein 0.0078 0.1639 0.2312
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.004 0.0305 0.5484
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.004 0.0305 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0045 0.0496 0.03
Loa Loa (eye worm) hypothetical protein 0.0087 0.1942 0.2776
Entamoeba histolytica protein kinase domain containing protein 0.0055 0.083 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0047 0.0557 0.0437
Schistosoma mansoni cellular tumor antigen P53 0.0046 0.0536 0.1573
Echinococcus granulosus cyclin dependent kinase 9 0.0064 0.1162 0.105
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0557 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0222 0.6672 0.663
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0046 0.0515 0.0395
Echinococcus granulosus zinc finger protein 0.004 0.0304 0.0181
Echinococcus granulosus cyclin dependent kinase 9 0.0055 0.083 0.0714
Schistosoma mansoni hypothetical protein 0.0045 0.0496 0.1455
Trichomonas vaginalis CMGC family protein kinase 0.004 0.0305 0.5
Echinococcus multilocularis zinc finger protein 0.004 0.0304 0.0181
Schistosoma mansoni methyl-cpg binding protein mbd 0.0035 0.0125 0.0366

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 300 nM BindingDB_Patents: LANCE ULight TR-FRET Kinase Assay. CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 uM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode. ChEMBL. No reference

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

No literature references available for this target.

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