Detailed information for compound 1669440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.395 | Formula: C21H30Cl2N4O
  • H donors: 1 H acceptors: 1 LogP: 3.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)C[C@@H]1CCCN(C1)CC1CC1)Nc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C21H30Cl2N4O/c22-19-6-5-18(12-20(19)23)24-21(28)27-10-8-25(9-11-27)14-17-2-1-7-26(15-17)13-16-3-4-16/h5-6,12,16-17H,1-4,7-11,13-15H2,(H,24,28)/t17-/m0/s1
  • InChiKey: AYGDAGGEXLYLEB-KRWDZBQOSA-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 chemokine (C-C motif) receptor 2 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
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
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0009 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.8979 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8248 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0009 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0009 0 0.5
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.0066 0.0074
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1087 0.1087
Loa Loa (eye worm) CYP4Cod1 0.0019 0.2639 0.2939
Leishmania major cytochrome p450-like protein 0.0019 0.2639 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0066 0.0074
Loa Loa (eye worm) hypothetical protein 0.0009 0.0066 0.0074
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.0066 0.0074
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.2639 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0009 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.2639 0.2939
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0009 0 0.5
Echinococcus granulosus voltage gated potassium channel 0.0013 0.1087 0.1211
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.0066 0.0074
Brugia malayi Cyclic-nucleotide gated cation channel 0.0009 0.0066 0.0074
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.1087 0.1087
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0009 0 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.1087 0.1211
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.1087 0.1211
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0066 0.0066
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0009 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0507 0.0565
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.8979 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0009 0 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0066 0.0074
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0066 0.0074
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.8248 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.1087 0.1211
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0009 0 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0066 0.0074
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0009 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.1087 0.1211
Brugia malayi Cytochrome P450 family protein 0.0019 0.2639 0.2939
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.8979 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0009 0.0066 0.0074
Loa Loa (eye worm) hypothetical protein 0.0039 0.7512 0.8366
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.2639 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0009 0 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0066 0.0066
Toxoplasma gondii cytochrome p450 superfamily protein 0.0009 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.2639 0.2939
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0009 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0009 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0066 0.0066
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.2639 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0066 0.0074
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0009 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0066 0.0066
Mycobacterium leprae putative cytochrome p450 0.0009 0 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0066 0.0066
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0009 0 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.1087 0.1211
Brugia malayi Cytochrome P450 family protein 0.0019 0.2639 0.2939
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0009 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0009 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0009 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0009 0 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0066 0.0074
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.8979 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0066 0.0066
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0066 0.0074
Trypanosoma brucei cytochrome P450, putative 0.0019 0.2639 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0009 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0009 0 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0066 0.0074
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.0066 0.0074

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 52 nM Displacement of 125I-MCP1 from human CCR2 receptor expressed in human THP-1 cell membrane by SPA assay ChEMBL. 22608963
IC50 (functional) = 161 nM Antagonist activity at human CCR2 receptor expressed in human THP-1 cells assessed as inhibition of MCP1-induced Ca2+ flux by FLIPR analysis ChEMBL. 22608963
IC50 (binding) = 0.93 uM Inhibition of human ERG ChEMBL. 22608963

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.