Detailed information for compound 1585493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.38 | Formula: C24H24Cl2N4O
  • H donors: 1 H acceptors: 3 LogP: 3.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)NC(c1cnccn1)c1ccccc1
  • InChi: 1S/C24H24Cl2N4O/c25-20-7-6-17(14-21(20)26)16-30-12-8-19(9-13-30)24(31)29-23(18-4-2-1-3-5-18)22-15-27-10-11-28-22/h1-7,10-11,14-15,19,23H,8-9,12-13,16H2,(H,29,31)
  • InChiKey: YFCFBOQBDRFDJI-UHFFFAOYSA-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
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0145 0.3407 0.3407
Loa Loa (eye worm) acetylcholinesterase 1 0.0101 0.2152 0.2152
Trichomonas vaginalis AGC family protein kinase 0.0115 0.2563 0.2563
Loa Loa (eye worm) AUR protein kinase 0.0115 0.2563 0.2563
Loa Loa (eye worm) hypothetical protein 0.0101 0.2152 0.2152
Schistosoma mansoni protein kinase 0.0115 0.2563 0.2563
Brugia malayi Cytochrome P450 family protein 0.0026 0.0036 0.0036
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Trypanosoma brucei polo-like protein kinase 0.0145 0.3407 1
Onchocerca volvulus Huntingtin homolog 0.008 0.1566 0.1566
Trichomonas vaginalis CAMK family protein kinase 0.0377 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0026 0.0036 1
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.0042 0.0471 0.0471
Mycobacterium leprae conserved hypothetical protein 0.0025 0 0.5
Schistosoma mansoni kinase 0.0209 0.5233 0.5233
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0036 0.0036
Brugia malayi serine/threonine-protein kinase 6 0.0115 0.2563 0.2563
Entamoeba histolytica protein kinase , putative 0.0115 0.2563 0.7125
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0036 0.0104
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0115 0.2563 0.7125
Echinococcus granulosus geminin 0.0111 0.2438 0.2438
Entamoeba histolytica protein kinase domain containing protein 0.0115 0.2563 0.7125
Loa Loa (eye worm) hypothetical protein 0.008 0.1566 0.1566
Echinococcus granulosus serine:threonine protein kinase Chk2 0.0042 0.0472 0.0472
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Trypanosoma cruzi polo-like protein kinase, putative 0.0145 0.3407 1
Toxoplasma gondii aurora kinase 0.0115 0.2563 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0377 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Echinococcus multilocularis acetylcholinesterase 0.0101 0.2152 0.2152
Trichomonas vaginalis AGC family protein kinase 0.0115 0.2563 0.2563
Loa Loa (eye worm) AUR protein kinase 0.0115 0.2563 0.2563
Echinococcus multilocularis aurora kinase A 0.0115 0.2563 0.2563
Leishmania major protein kinase, putative 0.0115 0.2563 0.7523
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0115 0.2563 0.7125
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.0042 0.0471 0.0471
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0145 0.3407 1
Schistosoma mansoni serine/threonine protein kinase 0.0115 0.2563 0.2563
Brugia malayi Carboxylesterase family protein 0.0101 0.2152 0.2152
Plasmodium falciparum serine/threonine protein kinase, putative 0.0115 0.2563 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0145 0.3407 0.3407
Loa Loa (eye worm) hypothetical protein 0.0101 0.2152 0.2152
Mycobacterium tuberculosis Possible penicillin-binding protein 0.016 0.3826 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0111 0.2438 0.2438
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0115 0.2545 0.2545
Echinococcus granulosus aurora kinase A 0.0115 0.2563 0.2563
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0115 0.2563 0.7125
Trypanosoma brucei cytochrome P450, putative 0.0026 0.0036 0.0104
Loa Loa (eye worm) CYP4Cod1 0.0026 0.0036 0.0036
Mycobacterium leprae Probable lipase LipE 0.0025 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0036 0.0104
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0115 0.2563 0.2563
Entamoeba histolytica protein kinase, putative 0.0115 0.2563 0.7125
Trypanosoma cruzi polo-like protein kinase, putative 0.0145 0.3407 1
Brugia malayi hypothetical protein 0.008 0.1566 0.1566
Brugia malayi serine/threonine-protein kinase plk-2 0.0145 0.3407 0.3407
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0115 0.2563 0.2563
Onchocerca volvulus Huntingtin homolog 0.008 0.1566 0.1566
Trichomonas vaginalis CAMK family protein kinase 0.0377 1 1
Echinococcus granulosus carboxylesterase 5A 0.0101 0.2152 0.2152
Schistosoma mansoni serine/threonine protein kinase 0.0042 0.0472 0.0472
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0145 0.3407 0.3407
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0115 0.2563 1
Entamoeba histolytica protein kinase, putative 0.0115 0.2563 0.7125
Loa Loa (eye worm) carboxylesterase 0.0101 0.2152 0.2152
Echinococcus multilocularis geminin 0.0111 0.2438 0.2438
Brugia malayi Cytochrome P450 family protein 0.0055 0.0864 0.0864
Loa Loa (eye worm) TTK protein kinase 0.0377 1 1
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0719 0.0719
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0719 0.0719
Trypanosoma cruzi aurora B kinase, putative 0.0115 0.2563 0.7523
Brugia malayi serine/threonine kinase 12 0.0115 0.2563 0.2563
Loa Loa (eye worm) AUR protein kinase 0.0115 0.2563 0.2563
Echinococcus granulosus acetylcholinesterase 0.0101 0.2152 0.2152
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.0042 0.0472 0.0472
Entamoeba histolytica serine/threonine protein kinase, putative 0.0145 0.3407 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1566 0.1566
Trichomonas vaginalis AGC family protein kinase 0.0115 0.2563 0.2563
Echinococcus multilocularis acetylcholinesterase 0.0101 0.2152 0.2152
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0145 0.3407 0.3407
Brugia malayi Carboxylesterase family protein 0.0101 0.2152 0.2152
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0377 1 1
Brugia malayi serine/threonine protein kinase 6 0.0115 0.2563 0.2563
Echinococcus granulosus acetylcholinesterase 0.0101 0.2152 0.2152
Giardia lamblia Kinase, TTK 0.0377 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0101 0.2152 0.2152
Echinococcus multilocularis carboxylesterase 5A 0.0101 0.2152 0.2152
Trichomonas vaginalis AGC family protein kinase 0.0115 0.2563 0.2563
Trypanosoma brucei aurora B kinase 0.0115 0.2563 0.7523
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0036 0.0036
Onchocerca volvulus Serine\/threonine kinase homolog 0.0145 0.3407 0.3407
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Leishmania major cytochrome p450-like protein 0.0026 0.0036 0.0104
Giardia lamblia Kinase, PLK 0.0145 0.3407 0.1135
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Schistosoma mansoni hypothetical protein 0.0111 0.2438 0.2438
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0377 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0145 0.3407 0.3407
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0115 0.2545 0.2545
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0864 0.0864
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0377 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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