Detailed information for compound 1447207

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.505 | Formula: C22H21FN6O2S
  • H donors: 1 H acceptors: 6 LogP: 2.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)Cn1nnc2c1nc(nc2O)C1CCN(CC1)C(=O)Cc1cccs1
  • InChi: 1S/C22H21FN6O2S/c23-16-5-3-14(4-6-16)13-29-21-19(26-27-29)22(31)25-20(24-21)15-7-9-28(10-8-15)18(30)12-17-2-1-11-32-17/h1-6,11,15H,7-10,12-13H2,(H,24,25,31)
  • InChiKey: IEHGOGPJKBQFOJ-UHFFFAOYSA-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 hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) fatty acid desaturase 0.0226 0.1598 0.2055
Brugia malayi Fatty acid desaturase family protein 0.0226 0.1598 0.2055
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0226 0.1598 1
Mycobacterium ulcerans electron transfer protein FdxB 0.0226 0.1598 0.5
Loa Loa (eye worm) hypothetical protein 0.0226 0.1598 0.2055
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0226 0.1598 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0854 0.778 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0226 0.1598 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0226 0.1598 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0226 0.1598 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0854 0.778 0.7358
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0226 0.1598 0.5
Schistosoma mansoni fatty acid desaturase 0.0226 0.1598 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0226 0.1598 1
Brugia malayi Delta5 fatty acid desaturase 0.0226 0.1598 0.2055
Mycobacterium tuberculosis Probable conserved membrane protein 0.0226 0.1598 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0226 0.1598 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0834 0.1072
Trypanosoma brucei fatty acid desaturase, putative 0.108 1 1
Onchocerca volvulus 0.0226 0.1598 0.0834
Loa Loa (eye worm) fatty acid desaturase 0.0226 0.1598 0.2055
Echinococcus granulosus Fatty acid desaturase type 1 0.0226 0.1598 1
Onchocerca volvulus 0.108 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0834 0.1072
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0226 0.1598 1
Brugia malayi hypothetical protein 0.0148 0.0834 0.1072
Trypanosoma cruzi fatty acid desaturase, putative 0.0854 0.778 0.7358
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0226 0.1598 0.5
Loa Loa (eye worm) FAT-3 protein 0.0226 0.1598 0.2055
Trypanosoma cruzi fatty acid desaturase, putative 0.108 1 1
Brugia malayi Fatty acid desaturase family protein 0.0226 0.1598 0.2055
Mycobacterium ulcerans hypothetical protein 0.0226 0.1598 0.5
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0226 0.1598 0.5
Mycobacterium ulcerans hypothetical protein 0.0226 0.1598 0.5
Brugia malayi acyl-CoA desaturase 0.0854 0.778 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0854 0.778 1
Leishmania major fatty-acid desaturase, putative 0.108 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0854 0.778 0.5
Onchocerca volvulus 0.108 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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