Detailed information for compound 419798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.501 | Formula: C22H23N3O4S
  • H donors: 0 H acceptors: 2 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCn1cccc2c1=Nc1cc(OC)ccc1N(S2(=O)=O)C
  • InChi: 1S/C22H23N3O4S/c1-24-20-11-10-18(29-3)15-19(20)23-22-21(30(24,26)27)5-4-13-25(22)14-12-16-6-8-17(28-2)9-7-16/h4-11,13,15H,12,14H2,1-3H3
  • InChiKey: GNORDWRUKJXKIY-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
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) Get druggable targets OG5_132746 All targets in OG5_132746
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) Get druggable targets OG5_132746 All targets in OG5_132746
Mycobacterium ulcerans 3-dehydroquinate dehydratase Get druggable targets OG5_132746 All targets in OG5_132746
Candida albicans 3-dehydroquinase Get druggable targets OG5_132746 All targets in OG5_132746
Candida albicans 3-dehydroquinate dehydratase Get druggable targets OG5_132746 All targets in OG5_132746

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Possible alanine rich transferase 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 147 aa 148 aa 26.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Trypanosoma cruzi cyclin, putative 0.0994 0.4599 1
Trichomonas vaginalis cyclins, putative 0.0532 0.1509 0.3249
Trichomonas vaginalis cyclin B, putative 0.0994 0.4599 1
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Toxoplasma gondii hypothetical protein 0.0404 0.0649 1
Echinococcus granulosus cyclins 0.0532 0.1509 0.149
Trichomonas vaginalis cyclins, putative 0.0994 0.4599 1
Trichomonas vaginalis cyclin B, putative 0.0994 0.4599 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0994 0.4599 1
Trichomonas vaginalis conserved hypothetical protein 0.0532 0.1509 0.3249
Echinococcus granulosus cyclins 0.0532 0.1509 0.149
Trichomonas vaginalis cyclin B, putative 0.0532 0.1509 0.3249
Loa Loa (eye worm) hypothetical protein 0.0994 0.4599 0.4599
Trichomonas vaginalis cyclin B, putative 0.0994 0.4599 1
Entamoeba histolytica cyclin family protein 0.0532 0.1509 0.3249
Trichomonas vaginalis cyclins, putative 0.0994 0.4599 1
Schistosoma mansoni cyclins 0.0532 0.1509 0.149
Trichomonas vaginalis cyclins, putative 0.059 0.1895 0.4093
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) 0.1429 0.7507 0.5
Trypanosoma brucei mitotic cyclin 6 0.0994 0.4599 1
Echinococcus granulosus cyclin B3 1 0.0532 0.1509 0.149
Echinococcus granulosus cyclins 0.0532 0.1509 0.149
Trypanosoma cruzi cyclin 6, putative 0.0994 0.4599 1
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1429 0.7507 0.5
Loa Loa (eye worm) cyclin domain-containing protein 0.1801 1 1
Schistosoma mansoni cyclin B3 0.1801 1 1
Echinococcus multilocularis cyclin b3 0.0532 0.1509 0.149
Echinococcus granulosus cyclins 0.0532 0.1509 0.149
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.031 0.0022 0.0022
Echinococcus granulosus G2:mitotic specific cyclin B3 0.1801 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0994 0.4599 1
Plasmodium falciparum cyclin 0.0532 0.1509 1
Entamoeba histolytica cyclin, putative 0.0994 0.4599 1
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Echinococcus multilocularis cyclin B3 1 0.0532 0.1509 0.149
Loa Loa (eye worm) hypothetical protein 0.0994 0.4599 0.4599
Loa Loa (eye worm) hypothetical protein 0.0462 0.1036 0.1036
Trypanosoma cruzi CYC2-like cyclin, putative 0.0994 0.4599 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.031 0.0022 0.0022
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Echinococcus granulosus cyclin B 0.0994 0.4599 0.4587
Brugia malayi Cyclin, N-terminal domain containing protein 0.0994 0.4599 0.4587
Trichomonas vaginalis cyclin D, putative 0.0532 0.1509 0.3249
Entamoeba histolytica cyclin, putative 0.0532 0.1509 0.3249
Echinococcus multilocularis Zinc finger, DBF type 0.0442 0.0902 0.0882
Giardia lamblia Hypothetical protein 0.0532 0.1509 0.3249
Trichomonas vaginalis cyclin D, putative 0.0532 0.1509 0.3249
Echinococcus multilocularis cyclin B 0.0994 0.4599 0.4587
Echinococcus granulosus cyclin b3 0.0532 0.1509 0.149
Entamoeba histolytica cyclin family protein 0.0532 0.1509 0.3249
Onchocerca volvulus 0.0994 0.4599 0.5
Trichomonas vaginalis cyclins, putative 0.0994 0.4599 1
Giardia lamblia Cyclin A 0.0532 0.1509 0.3249
Schistosoma mansoni hypothetical protein 0.0442 0.0902 0.0882
Trichomonas vaginalis cyclin A, putative 0.0994 0.4599 1
Trichomonas vaginalis cyclin B3, putative 0.0532 0.1509 0.3249
Trichomonas vaginalis cyclins, putative 0.0994 0.4599 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.1801 1 1
Schistosoma mansoni cyclin B 0.0994 0.4599 0.4587
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.031 0.0022 0.0022
Plasmodium vivax protein kinase Crk2 0.031 0.0022 0.5
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Trypanosoma cruzi cyclin, putative 0.0994 0.4599 1
Leishmania major cyclin 0.0994 0.4599 1
Echinococcus multilocularis cyclins 0.0532 0.1509 0.149
Echinococcus granulosus cyclins 0.0532 0.1509 0.149
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1429 0.7507 0.5
Trichomonas vaginalis cyclin B, putative 0.0994 0.4599 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0994 0.4599 0.4587

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 5 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G1 phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 5 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G1 phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 7 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in S phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 7 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in S phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 17 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G2+M phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 17 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G2+M phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 71 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in 8N phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
Activity (functional) = 71 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in 8N phase after 21 hrs at 5 uM relative to control ChEMBL. 16279796
IC50 (functional) = 1.5 uM Antiproliferative activity against mouse L1210 cells after 48 hrs relative control ChEMBL. 16279796
IC50 (functional) = 1.5 uM Antiproliferative activity against mouse L1210 cells after 48 hrs relative control ChEMBL. 16279796

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 16279796

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.

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