Detailed information for compound 1560542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.42 | Formula: C22H20N4O2
  • H donors: 2 H acceptors: 2 LogP: 3.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1N=C(Nc2nc3c(o2)cccc3)NC2=C1C(=O)CCC2
  • InChi: 1S/C22H20N4O2/c1-13-9-11-14(12-10-13)20-19-16(6-4-7-17(19)27)23-21(25-20)26-22-24-15-5-2-3-8-18(15)28-22/h2-3,5,8-12,20H,4,6-7H2,1H3,(H2,23,24,25,26)
  • InChiKey: YMPDUVHKFVDQJI-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Plasmodium falciparum serine/threonine protein kinase, putative 0.0306 0.2619 1
Trichomonas vaginalis AGC family protein kinase 0.0306 0.2619 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0066 0.0299 0.087
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.087
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0066 0.0299 0.0299
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0066 0.0299 0.087
Loa Loa (eye worm) hypothetical protein 0.0391 0.344 1
Brugia malayi Cytochrome P450 family protein 0.0112 0.0739 0.2149
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0306 0.2619 0.2619
Mycobacterium leprae putative cytochrome p450 0.0035 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Echinococcus granulosus sodium and chloride dependent glycine 0.0066 0.0299 0.0299
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0066 0.0299 0.087
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.1143
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0035 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.1143
Echinococcus granulosus serotonin transporter 0.0391 0.344 0.344
Leishmania major protein kinase, putative 0.0306 0.2619 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0391 0.344 1
Schistosoma mansoni voltage-gated potassium channel 0.0172 0.132 0.3839
Entamoeba histolytica protein kinase, putative 0.0306 0.2619 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0306 0.2619 1
Schistosoma mansoni serine/threonine protein kinase 0.0306 0.2619 0.7615
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Loa Loa (eye worm) CYP4Cod1 0.0053 0.017 0.0493
Loa Loa (eye worm) AUR protein kinase 0.0306 0.2619 0.7615
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.087
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0164 0.1248 0.1248
Echinococcus granulosus potassium voltage gated channel protein 0.0172 0.132 0.132
Loa Loa (eye worm) AUR protein kinase 0.0306 0.2619 0.7615
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0035 0 0.5
Echinococcus multilocularis sodium and chloride dependent glycine 0.0066 0.0299 0.0299
Loa Loa (eye worm) solute carrier family 6 member 4 0.0391 0.344 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0172 0.132 0.132
Trypanosoma cruzi cytochrome P450, putative 0.0053 0.017 0.0648
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Schistosoma mansoni protein kinase 0.0306 0.2619 0.7615
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0035 0 0.5
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0066 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Toxoplasma gondii hypothetical protein 0.0066 0.0299 0.1143
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0066 0.0299 0.087
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0035 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0035 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0306 0.2619 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0035 0 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0069 0.0323 0.094
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0391 0.344 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.087
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0035 0 0.5
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0066 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0066 0.0299 0.087
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0035 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0172 0.132 0.3839
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0035 0 0.5
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0306 0.2619 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.344 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0306 0.2619 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0035 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.017 0.0493
Trypanosoma cruzi cytochrome P450, putative 0.0053 0.017 0.0648
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0035 0 0.5
Trypanosoma brucei aurora B kinase 0.0306 0.2619 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0391 0.344 0.5
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0306 0.2619 0.2619
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0035 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0035 0 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0066 0.0299 0.0299
Brugia malayi Cytochrome P450 family protein 0.0053 0.017 0.0493
Brugia malayi serine/threonine protein kinase 6 0.0306 0.2619 0.7615
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0035 0 0.5
Leishmania major cytochrome p450-like protein 0.0053 0.017 0.0648
Loa Loa (eye worm) AUR protein kinase 0.0306 0.2619 0.7615
Onchocerca volvulus 0.0391 0.344 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0053 0.017 1
Brugia malayi serine/threonine kinase 12 0.0306 0.2619 0.7615
Trichomonas vaginalis AGC family protein kinase 0.0306 0.2619 0.5
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0306 0.2619 0.5
Trichomonas vaginalis AGC family protein kinase 0.0306 0.2619 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0066 0.0299 0.087
Brugia malayi Cytochrome P450 family protein 0.0053 0.017 0.0493
Echinococcus multilocularis sodium and chloride dependent glycine 0.0066 0.0299 0.0299
Toxoplasma gondii aurora kinase 0.0306 0.2619 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.1143
Echinococcus multilocularis serotonin transporter 0.0391 0.344 0.344
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0066 0.0299 0.087
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0066 0.0299 0.087
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.017 0.0493
Echinococcus granulosus aurora kinase A 0.0306 0.2619 0.2619
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0306 0.2619 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0035 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0053 0.017 0.0648
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0066 0.0299 0.0299
Echinococcus multilocularis potassium voltage gated channel protein 0.0172 0.132 0.132
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0035 0 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0172 0.132 0.3839
Loa Loa (eye worm) serotonin transporter b 0.0391 0.344 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0066 0.0299 0.087
Trichomonas vaginalis AGC family protein kinase 0.0306 0.2619 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0066 0.0299 0.0299
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.087
Brugia malayi serine/threonine-protein kinase 6 0.0306 0.2619 0.7615
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1068 1 1
Toxoplasma gondii hypothetical protein 0.0066 0.0299 0.1143
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0066 0.0299 0.087
Echinococcus granulosus sodium and chloride dependent glycine 0.0066 0.0299 0.0299
Loa Loa (eye worm) hypothetical protein 0.0172 0.132 0.3839
Schistosoma mansoni sodium-dependent amino acid transporter 0.0066 0.0299 0.087
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0035 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0035 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0035 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0066 0.0299 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0066 0.0299 0.0299
Loa Loa (eye worm) cytochrome P450 family protein 0.0112 0.0739 0.2149
Entamoeba histolytica protein kinase , putative 0.0306 0.2619 0.5
Echinococcus multilocularis aurora kinase A 0.0306 0.2619 0.2619
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0035 0 0.5
Giardia lamblia Aurora kinase 0.0306 0.2619 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0391 0.344 1
Brugia malayi hypothetical protein 0.0066 0.0299 0.087
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0035 0 0.5
Entamoeba histolytica protein kinase, putative 0.0306 0.2619 0.5
Loa Loa (eye worm) hypothetical protein 0.0391 0.344 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0066 0.0299 0.087
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0066 0.0299 0.087
Schistosoma mansoni sodium/chloride dependent transporter 0.0391 0.344 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 61078.1 nM qHTS Assay BINDINGDB. No reference
Potency (functional) 61.0781 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): SAR round 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1868, AID2015, AID2114, AID2499, AID2502, AID2506, AID2547] 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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