Detailed information for compound 1621206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.33 | Formula: C18H25Cl2N5O
  • H donors: 4 H acceptors: 3 LogP: 4.48 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@]1(CNc2nc(N)nc(c2N)Cl)CC(C1)CCc1ccccc1.Cl
  • InChi: 1S/C18H24ClN5O.ClH/c19-15-14(20)16(24-17(21)23-15)22-10-18(11-25)8-13(9-18)7-6-12-4-2-1-3-5-12;/h1-5,13,25H,6-11,20H2,(H3,21,22,23,24);1H/t13?,18-;
  • InChiKey: VIAPFHALGCEHPL-AEWGNMMUSA-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 granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0121 0.0052 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0131 0.0076 0.0076
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0131 0.0076 0.0078
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Loa Loa (eye worm) TK protein kinase 0.0121 0.0052 0.0054
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.2495 0.5894 1
Echinococcus multilocularis tissue type plasminogen activator 0.0179 0.0195 0.0195
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0179 0.0195 0.0201
Loa Loa (eye worm) hypothetical protein 0.0131 0.0076 0.0078
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0469 0.0908 0.1431
Loa Loa (eye worm) hypothetical protein 0.0131 0.0076 0.0078
Loa Loa (eye worm) TK/ROR protein kinase 0.0191 0.0225 0.0233
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus tyrosine protein kinase Src64B 0.0132 0.0079 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0469 0.0908 0.1431
Loa Loa (eye worm) hypothetical protein 0.0232 0.0326 0.0337
Mycobacterium ulcerans putative regulatory protein 0.0338 0.0587 0.5
Toxoplasma gondii hypothetical protein 0.0338 0.0587 0.0879
Plasmodium falciparum cysteine repeat modular protein 1 0.0179 0.0195 0.2329
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0131 0.0076 0.0076
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0469 0.0908 0.1431
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0132 0.0079 0.0079
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0338 0.0587 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus tissue type plasminogen activator 0.0179 0.0195 0.0195
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0132 0.0079 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.2495 0.5894 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0469 0.0908 0.1431
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0131 0.0076 0.0076
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0131 0.0076 0.0076
Echinococcus multilocularis tyrosine protein kinase Srms 0.0121 0.0052 0.0052
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Schistosoma mansoni tyrosine kinase 0.0514 0.1019 0.162
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Loa Loa (eye worm) hypothetical protein 0.3694 0.8846 0.914
Echinococcus multilocularis mitogen activated protein kinase 3 0.2495 0.5894 0.5894
Echinococcus granulosus tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Echinococcus multilocularis tyrosine protein kinase Blk 0.0121 0.0052 0.0052
Brugia malayi Trypsin family protein 0.0232 0.0326 0.0275
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0132 0.0079 0.0079
Brugia malayi Protein kinase domain containing protein 0.0191 0.0225 0.0174
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0131 0.0076 0.0076
Toxoplasma gondii hypothetical protein 0.0338 0.0587 0.0879
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Schistosoma mansoni tyrosine kinase 0.0132 0.0079 0.0006
Brugia malayi SRC-1 0.0132 0.0079 0.0027
Echinococcus granulosus tyrosine protein kinase Lyn 0.0155 0.0135 0.0135
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0121 0.0052 0.0052
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis conserved hypothetical protein 0.0338 0.0587 0.0879
Echinococcus granulosus tyrosine protein kinase Src42A 0.0132 0.0079 0.0079
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0131 0.0076 0.0024
Toxoplasma gondii GAF domain-containing protein 0.0338 0.0587 0.0879
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0131 0.0076 0.0076
Echinococcus multilocularis protein tyrosine kinase 0.0514 0.1019 0.1019
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2495 0.5894 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0232 0.0326 0.043
Mycobacterium ulcerans putative regulatory protein 0.0338 0.0587 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Schistosoma mansoni tyrosine kinase 0.0132 0.0079 0.0006
Brugia malayi Protein kinase domain containing protein 0.052 0.1033 0.0986
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.2495 0.5894 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0132 0.0079 0.0079
Echinococcus multilocularis mitogen activated protein kinase 0.2495 0.5894 0.5894
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.2495 0.5894 0.6089
Toxoplasma gondii kringle domain-containing protein 0.0179 0.0195 0.0205
Echinococcus granulosus tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Echinococcus granulosus tyrosine protein kinase Fyn 0.0132 0.0079 0.0079
Echinococcus granulosus mitogen activated protein kinase 0.2495 0.5894 0.5894
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) hypothetical protein 0.0232 0.0326 0.0337
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0338 0.0587 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0132 0.0079 0.0079
Mycobacterium leprae conserved hypothetical protein 0.0338 0.0587 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0232 0.0326 0.043
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0131 0.0076 0.0024
Loa Loa (eye worm) TK/FAK protein kinase 0.052 0.1033 0.1068
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0338 0.0587 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.2495 0.5894 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0131 0.0076 0.0024
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.2495 0.5894 1
Plasmodium falciparum GAF domain-related protein, putative 0.0338 0.0587 1
Echinococcus granulosus tyrosine kinase 0.0121 0.0052 0.0052
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus tyrosine protein kinase Src42A 0.0109 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0131 0.0076 0.0078
Echinococcus granulosus mitogen activated protein kinase 3 0.2495 0.5894 0.5894
Loa Loa (eye worm) hypothetical protein 0.4033 0.9679 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0131 0.0076 0.0076
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0132 0.0079 0.0079
Brugia malayi MAP kinase sur-1 0.2495 0.5894 0.5872
Trypanosoma cruzi hypothetical protein, conserved 0.0179 0.0195 0.0205
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0469 0.0908 0.0908
Plasmodium vivax hypothetical protein, conserved 0.0338 0.0587 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0131 0.0076 0.0024
Schistosoma mansoni serine/threonine protein kinase 0.2495 0.5894 1
Loa Loa (eye worm) SRC-1 0.0132 0.0079 0.0082
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0469 0.0908 0.0908
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0179 0.0195 0.2329
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0131 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0469 0.0908 0.0938
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0469 0.0908 0.1431
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.2495 0.5894 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Loa Loa (eye worm) PDE1B protein 0.0131 0.0076 0.0078
Echinococcus granulosus tyrosine protein kinase Blk 0.0121 0.0052 0.0052
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0131 0.0076 0.0076
Onchocerca volvulus 0.0232 0.0326 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0132 0.0079 0.0079
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0469 0.0908 0.086
Schistosoma mansoni hypothetical protein 0.0179 0.0195 0.0205
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis CMGC family protein kinase 0.2495 0.5894 1
Giardia lamblia Kinase, CMGC MAPK 0.2495 0.5894 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus protein tyrosine kinase 0.0514 0.1019 0.1019
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0109 0.0022 0.0022
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0132 0.0079 0.0079
Toxoplasma gondii hypothetical protein 0.0338 0.0587 0.0879
Brugia malayi Kringle domain containing protein 0.0179 0.0195 0.0143
Leishmania major hypothetical protein, conserved 0.0179 0.0195 0.0205
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.2495 0.5894 1
Trypanosoma brucei protein kinase, putative 0.2495 0.5894 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Onchocerca volvulus 0.0182 0.0202 0.0568
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0469 0.0908 0.1431
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0469 0.0908 0.1431
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0131 0.0076 0.0076

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.096 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.429 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.389 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.978 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.932 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.924 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.788 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.768 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.745 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.716 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.644 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.574 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.573 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.525 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.463 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.453 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.315 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.292 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.254 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.087 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.068 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) 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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