Detailed information for compound 1690026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.899 | Formula: C21H23ClN6O3
  • H donors: 4 H acceptors: 6 LogP: 1.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)[C@@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1ccccc1C
  • InChi: 1S/C21H23ClN6O3/c1-10-5-3-4-6-11(10)8-24-17-13-18(27-20(22)26-17)28(9-25-13)14-12-7-21(12,19(31)23-2)16(30)15(14)29/h3-6,9,12,14-16,29-30H,7-8H2,1-2H3,(H,23,31)(H,24,26,27)/t12-,14-,15+,16+,21-/m1/s1
  • InChiKey: ADCGJGKXOPZGPP-YIVQXCEWSA-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 adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis nervana 2 0.0669 1 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0301 0.3189 0.314
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0669 1 1
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0181 0.0963 0.1031
Trichomonas vaginalis cation-transporting ATPase, putative 0.0412 0.5242 0.9921
Brugia malayi Membrane calcium atpase protein 3 0.0333 0.3783 0.642
Loa Loa (eye worm) hypothetical protein 0.0149 0.0369 0.03
Loa Loa (eye worm) E1-E2 ATPase 0.0261 0.2445 0.239
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0413 0.5264 0.2383
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9958
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0669 1 1
Schistosoma mansoni ATPase 0.0412 0.5242 0.2347
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0301 0.3189 0.5285
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0413 0.5264 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9958
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0669 1 1
Echinococcus granulosus nervana 2 0.0669 1 1
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0333 0.3783 0.6283
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0333 0.3783 0.6985
Echinococcus granulosus nervana 2 0.0669 1 1
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0354 0.4174 0.063
Trichomonas vaginalis cation-transporting ATPase, putative 0.0412 0.5242 0.9921
Leishmania major calcium motive p-type ATPase, putative 0.0333 0.3783 0.4783
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0413 0.5264 1
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0333 0.3783 0.6985
Echinococcus granulosus nervana 2 0.0669 1 1
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0333 0.3783 0.6555
Trypanosoma cruzi calcium-transporting ATPase, putative 0.02 0.1316 0.1888
Onchocerca volvulus 0.0669 1 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0333 0.3783 0.6283
Echinococcus granulosus nervana 2 0.0669 1 1
Echinococcus multilocularis nervana 2 0.0669 1 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9921
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9921
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0182 0.0985 0.1872
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0279 0.2775 0.5
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0412 0.5242 0.2347
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0669 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0412 0.5242 1
Leishmania major calcium-transporting ATPase, putative 0.0333 0.3783 0.4783
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0413 0.5264 1
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0434 0.5656 0.5625
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0181 0.0963 0.116
Brugia malayi calcium ATPase 0.0181 0.0963 0.1031
Echinococcus multilocularis nervana 2 0.0669 1 1
Loa Loa (eye worm) hypothetical protein 0.02 0.1316 0.1253
Echinococcus multilocularis nervana 2 0.0669 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0412 0.5242 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9958
Schistosoma mansoni ATPase 0.0412 0.5242 0.2347
Brugia malayi Na,K-ATPase alpha subunit 0.0434 0.5656 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.0963 0.0898
Loa Loa (eye worm) hypothetical protein 0.0669 1 1
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0181 0.0963 0.116
Loa Loa (eye worm) sodium potassium adenosine triphosphatase 0.0181 0.0963 0.0898
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0669 1 1
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.02 0.1316 0.1253
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9921
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0412 0.5242 0.9948
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0412 0.5242 0.9921
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0354 0.4174 0.063
Toxoplasma gondii P-type ATPase4, putative 0.0413 0.5264 1
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0434 0.5656 0.3013
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0413 0.5264 1
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0354 0.4174 0.2793
Loa Loa (eye worm) hypothetical protein 0.0434 0.5656 0.5625
Echinococcus granulosus Na:K ATPase alpha subunit 0.0354 0.4174 0.063
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0413 0.5264 0.8708
Loa Loa (eye worm) hypothetical protein 0.0669 1 1
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0412 0.5242 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0669 1 1
Trypanosoma cruzi P-type H+-ATPase, putative 0.0261 0.2445 0.4221
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0669 1 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0412 0.5242 1
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0412 0.5242 1
Leishmania major P-type ATPase, putative 0.0333 0.3783 0.4783
Loa Loa (eye worm) calcium ATPase 0.0232 0.1906 0.1847
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0413 0.5264 0.2383
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0333 0.3783 0.642
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0669 1 1
Onchocerca volvulus 0.0669 1 1
Trypanosoma brucei P-type H+-ATPase, putative 0.0261 0.2445 0.2876
Plasmodium vivax calcium-transporting ATPase, putative 0.0413 0.5264 0.5
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0232 0.1906 0.362
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0232 0.1906 0.2832
Leishmania major calcium-translocating P-type ATPase 0.0412 0.5242 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0433 0.5634 1
Brugia malayi E1-E2 ATPase family protein 0.0262 0.2467 0.3905
Trypanosoma cruzi P-type H+-ATPase, putative 0.0181 0.0963 0.116
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0669 1 1
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0412 0.5242 1
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0413 0.5264 0.2383
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0669 1 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0669 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.0793 0.0727
Trypanosoma brucei P-type H+-ATPase, putative 0.0261 0.2445 0.2876
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.03 0.3167 0.5
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0412 0.5242 0.2347
Toxoplasma gondii P-type ATPase PMA1 0.0261 0.2445 0.3445
Trypanosoma cruzi P-type H+-ATPase, putative 0.0261 0.2445 0.4221
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0412 0.5242 0.9921
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0413 0.5264 0.2383
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0412 0.5242 1
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.0231 0.1883 0.3577
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.02 0.1316 0.1704
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0412 0.5242 1
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0412 0.5242 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.5242 0.5208
Trichomonas vaginalis cation-transporting ATPase, putative 0.0412 0.5242 0.9921
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0333 0.3783 0.4745
Plasmodium vivax P-type ATPase4, putative 0.0413 0.5264 0.5
Schistosoma mansoni transmemberane protein 0.0669 1 1

Activities

Activity type Activity value Assay description Source Reference
Activation (functional) = 24 % Relative activation of human Adenosine A2B receptor at 10 uM treatment compared to 10 uM Cl-IB-MECA ChEMBL. 15771421
Activation (functional) = 100 % Relative activation of human Adenosine A3 receptor expressed in CHO cells at 10 uM treatment compared to 10 uM Cl-IB-MECA ChEMBL. 15771421
Ki (binding) nM Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells; Not determined ChEMBL. 15771421
Ki (binding) = 3.7 nM Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells ChEMBL. 15771421
Ki (binding) = 710 nM Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells ChEMBL. 15771421
Ki (binding) = 3800 nM Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells ChEMBL. 15771421

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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