Detailed information for compound 944824

Basic information

Technical information
  • TDR Targets ID: 944824
  • Name: 4-methoxy-N-(2-methyl-2-phenylpropyl)-1,2-ben zothiazol-3-amine
  • MW: 312.429 | Formula: C18H20N2OS
  • H donors: 1 H acceptors: 1 LogP: 5.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1c(ns2)NCC(c1ccccc1)(C)C
  • InChi: 1S/C18H20N2OS/c1-18(2,13-8-5-4-6-9-13)12-19-17-16-14(21-3)10-7-11-15(16)22-20-17/h4-11H,12H2,1-3H3,(H,19,20)
  • InChiKey: NKBXMDAHDCPWMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methoxy-N-(2-methyl-2-phenyl-propyl)-1,2-benzothiazol-3-amine
  • (4-methoxy-1,2-benzothiazol-3-yl)-(2-methyl-2-phenyl-propyl)amine

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis potassium voltage gated channel subfamily A 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 japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, 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
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative 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
Echinococcus granulosus potassium voltage gated channel protein 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
Schistosoma mansoni voltage-gated potassium channel 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 granulosus potassium voltage gated channel subfamily A 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 tuberculosis Probable cytochrome P450 139 Cyp139 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0031 0 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.8573 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0116 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.3406 0.3406
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0031 0 0.5
Leishmania major cytochrome p450-like protein 0.006 0.3406 1
Loa Loa (eye worm) CYP4Cod1 0.006 0.3406 0.3406
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0031 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0031 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.8573 0.8573
Trypanosoma cruzi cytochrome P450, putative 0.006 0.3406 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0031 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0031 0 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0031 0 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.8573 0.8573
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.8573 1
Brugia malayi Cytochrome P450 family protein 0.006 0.3406 0.3406
Brugia malayi Cytochrome P450 family protein 0.006 0.3406 0.3406
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.006 0.3406 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0031 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0031 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.8573 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0031 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.8037 0.9374
Mycobacterium leprae Conserved hypothetical protein 0.0031 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.006 0.3406 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0031 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0031 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.3406 0.3406
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0031 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.006 0.3406 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.8573 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0031 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0031 0 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.8573 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.024 uM Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude ChEMBL. 25801931
IC50 (binding) = 0.025 uM Inhibition of human Kv1.5 expressed in mouse L929 cells assessed as inhibition of current ChEMBL. 24881565
Inhibition (binding) = 68 % Inhibition of human ERG at 10 uM ChEMBL. 24881565
Stabilty (ADMET) = 13 % Metabolic stability in human liver microsomes assessed as compound remaining at 3 uM after 10 mins ChEMBL. 25801931

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

2 literature references were collected for this gene.

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