Detailed information for compound 434818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.457 | Formula: C24H23N3O4
  • H donors: 1 H acceptors: 3 LogP: 3.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=N\c2cc3cccc4c3c(c2)c(=O)n(c4=O)CCN(C)C)ccc1O
  • InChi: 1S/C24H23N3O4/c1-26(2)9-10-27-23(29)18-6-4-5-16-12-17(13-19(22(16)18)24(27)30)25-14-15-7-8-20(28)21(11-15)31-3/h4-8,11-14,28H,9-10H2,1-3H3/b25-14-
  • InChiKey: VDZBSIGVYPXNAG-QFEZKATASA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus RNA directed DNA polymerase 0.0203 0.2526 0.3893
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0129 0.0837 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0137 0.1022 1
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Brugia malayi Protein kinase c protein 2 0.028 0.4303 0.8835
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0129 0.0837 0.5
Echinococcus multilocularis geminin 0.0203 0.2528 0.3896
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0214 0.2776 0.2743
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0129 0.0837 0.5
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Onchocerca volvulus 0.0435 0.7841 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0305 0.4864 0.7565
Echinococcus multilocularis RNA directed DNA polymerase 0.0203 0.2526 0.3893
Chlamydia trachomatis type III secretion system ATPase 0.0129 0.0837 0.5
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0373 0.6415 1
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0129 0.0837 0.5
Loa Loa (eye worm) hypothetical protein 0.0435 0.7841 0.7831
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0129 0.0837 0.5
Echinococcus granulosus serine:threonine protein kinase N2 0.0137 0.1022 0.1531
Schistosoma mansoni hypothetical protein 0.0203 0.2528 0.3896
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0203 0.2526 0.3893
Loa Loa (eye worm) hypothetical protein 0.0435 0.7841 0.7831
Echinococcus granulosus geminin 0.0203 0.2528 0.3896
Loa Loa (eye worm) hypothetical protein 0.0435 0.7841 0.7831
Echinococcus multilocularis protein kinase c epsilon type 0.0305 0.4864 0.7565
Echinococcus multilocularis serine:threonine protein kinase N2 0.0229 0.3134 0.4848
Echinococcus granulosus protein kinase C gamma type 0.0306 0.4888 0.7603
Leishmania major ATPase beta subunit, putative 0.0129 0.0837 0.5
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0129 0.0837 0.1241
Leishmania major ATPase beta subunit, putative 0.0129 0.0837 0.5
Brugia malayi protein kinase C II. 0.0305 0.4864 1
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0129 0.0837 0.1241
Echinococcus granulosus Protein kinase C brain isozyme 0.0373 0.6415 1
Mycobacterium ulcerans F0F1 ATP synthase subunit beta 0.0129 0.0837 0.5
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0129 0.0837 1
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0129 0.0837 0.164
Schistosoma mansoni hypothetical protein 0.0203 0.2528 0.3896
Schistosoma mansoni serine/threonine protein kinase 0.0373 0.6415 1
Echinococcus granulosus protein kinase c epsilon type 0.0305 0.4864 0.7565
Echinococcus multilocularis protein kinase c iota type 0.0161 0.1573 0.2397
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta 0.0129 0.0837 0.5
Treponema pallidum flagellum-specific ATP synthase (fliI) 0.0129 0.0837 0.5
Schistosoma mansoni ATP synthase beta subunit 0.0129 0.0837 0.1241
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0129 0.0837 0.5
Schistosoma mansoni atypical protein kinase C 0.0161 0.1573 0.2397
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.2526 0.2491
Loa Loa (eye worm) hypothetical protein 0.0502 0.9368 0.9365
Schistosoma mansoni serine/threonine protein kinase 0.0373 0.6415 1
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Echinococcus granulosus protein kinase c iota type 0.0161 0.1573 0.2397
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Trichomonas vaginalis AGC family protein kinase 0.0094 0.0047 1
Echinococcus multilocularis serine threonine protein kinase 0.0306 0.4888 0.7603
Loa Loa (eye worm) ATP synthase subunit beta 0.0098 0.0139 0.0093
Loa Loa (eye worm) hypothetical protein 0.027 0.4052 0.4024
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0305 0.4864 0.484

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 164 % Antitumour activity in L1210 cells xenografted B6D2F1 mouse at 80 mg/kg, ip relative to control ChEMBL. 17658777
Activity (functional) = 164 % Antitumour activity in L1210 cells xenografted B6D2F1 mouse at 80 mg/kg, ip relative to control ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against U373MG cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against LoVo cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against A549 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against LoVo cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against A549 cells after 72 hrs by MTT assay ChEMBL. 17658777
IC50 (functional) > 10 uM Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay ChEMBL. 17658777
MTD (ADMET) > 80 mg kg-1 Toxicity in ip dosed B6D2F1 mouse ChEMBL. 17658777
MTD (ADMET) > 80 mg kg-1 Toxicity in ip dosed B6D2F1 mouse ChEMBL. 17658777

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17658777

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.