Detailed information for compound 1739776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.389 | Formula: C22H21N2OP
  • H donors: 0 H acceptors: 2 LogP: 5.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(P(=O)(c1ccccc1)c1ccccc1)c1cccc(c1)C#N
  • InChi: 1S/C22H21N2OP/c1-2-16-24(20-11-9-10-19(17-20)18-23)26(25,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-15,17H,2,16H2,1H3
  • InChiKey: YVQQXCIARSSGNM-UHFFFAOYSA-N  

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 potassium voltage-gated channel, shaker-related subfamily, member 5 Starlite/ChEMBL References
Homo sapiens potassium intermediate/small conductance calcium-activated channel, subfamily N, member 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi ion transport protein, putative Get druggable targets OG5_138713 All targets in OG5_138713
Leishmania major ion transport protein-like protein Get druggable targets OG5_138713 All targets in OG5_138713
Trypanosoma cruzi ion transport protein, putative Get druggable targets OG5_138713 All targets in OG5_138713
Leishmania mexicana ion transport protein-like protein Get druggable targets OG5_138713 All targets in OG5_138713
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Leishmania braziliensis ion transport protein-like protein Get druggable targets OG5_138713 All targets in OG5_138713
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Leishmania donovani ion transport protein-like protein Get druggable targets OG5_138713 All targets in OG5_138713
Leishmania infantum ion transport protein-like protein Get druggable targets OG5_138713 All targets in OG5_138713
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis voltage gated potassium channel potassium voltage-gated channel, shaker-related subfamily, member 5 613 aa 521 aa 34.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0021 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0021 0 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.4132 0.4132
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.6795 0.6795
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.6795 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0021 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0021 0 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0021 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.6795 0.6795
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0021 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0021 0 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0142 1 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0021 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.6421 0.6421
Schistosoma mansoni calcium-activated potassium channel 0.0136 0.9426 0.9426
Trypanosoma cruzi ion transport protein, putative 0.0121 0.8193 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0021 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0021 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.3526 0.3526
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.6795 0.6795
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0021 0 0.5
Trypanosoma cruzi ion transport protein, putative 0.0121 0.8193 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0021 0 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.6795 0.6795
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0021 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 1 1
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0021 0 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.6795 0.6795
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0021 0 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.6795 0.6795
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0021 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0021 0 0.5
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0021 0 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.0142 1 1
Leishmania major ion transport protein-like protein 0.0121 0.8193 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0142 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM Inhibition of human Kv1.5 channel expressed in CHO cells by high throughput planar patch clamp assay ChEMBL. 23260347
IC50 (binding) = 2.7 uM Inhibition of IK channel (unknown origin) ChEMBL. 23260347
IC50 (binding) > 33 uM Inhibition of human ERG ChEMBL. 23260347

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.