Detailed information for compound 927127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.87 | Formula: C24H18ClN3O4
  • H donors: 3 H acceptors: 3 LogP: 4.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)NC(=O)Nc1ccc2c(c1)NC(=O)/C/2=C/c1ccc(cc1)Cl
  • InChi: 1S/C24H18ClN3O4/c1-32-18-9-4-15(5-10-18)22(29)28-24(31)26-17-8-11-19-20(23(30)27-21(19)13-17)12-14-2-6-16(25)7-3-14/h2-13H,1H3,(H,27,30)(H2,26,28,29,31)/b20-12+
  • InChiKey: UDUQDDHIYCFJRU-UDWIEESQSA-N  

Network

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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
Toxoplasma gondii ERCC4 domain-containing protein 0.0077 0.0179 0.4015
Echinococcus multilocularis dna repair endonuclease xpf 0.0077 0.0179 0.2218
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.015 0.0809 0.3094
Plasmodium falciparum DNA repair endonuclease, putative 0.0067 0.01 0.2228
Loa Loa (eye worm) carbonic anhydrase 3 0.015 0.0809 0.3094
Trichomonas vaginalis conserved hypothetical protein 0.1224 1 1
Schistosoma mansoni excision repair cross-complementing 1 ercc1 0.0108 0.0447 0.1156
Schistosoma mansoni DNA repair endonuclease xp-f / mei-9 / rad1 0.0077 0.0179 0.0464
Onchocerca volvulus Putative sulfate transporter 0.0205 0.1278 0.5
Echinococcus granulosus dna repair endonuclease xpf 0.0077 0.0179 0.2218
Brugia malayi Helix-hairpin-helix motif family protein 0.0061 0.0047 0.018
Entamoeba histolytica carbonic anhydrase, putative 0.0507 0.3864 1
Leishmania major carbonic anhydrase family protein, putative 0.0507 0.3864 1
Onchocerca volvulus 0.0205 0.1278 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.1102 0.4218
Toxoplasma gondii DNA repair protein rad10 subfamily protein 0.0108 0.0447 1
Plasmodium vivax ERCC1 nucleotide excision repair protein, putative 0.0108 0.0447 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0507 0.3864 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.0809 0.2093
Trypanosoma brucei C-8 sterol isomerase, putative 0.0361 0.2613 1
Loa Loa (eye worm) helix-hairpin-helix domain-containing protein family protein 0.0108 0.0447 0.171
Brugia malayi Putative carbonic anhydrase 5 precursor 0.015 0.0809 0.3094
Echinococcus multilocularis DNA excision repair protein ERCC 1 0.0108 0.0447 0.5525
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0361 0.2613 1
Plasmodium falciparum ERCC1 nucleotide excision repair protein, putative 0.0108 0.0447 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0361 0.2613 1
Loa Loa (eye worm) ERCC4 domain-containing protein 0.0077 0.0179 0.0686
Trichomonas vaginalis conserved hypothetical protein 0.1224 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0361 0.2613 0.5907
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.015 0.0809 0.2093
Brugia malayi ERCC4 domain containing protein 0.0077 0.0179 0.0686
Echinococcus granulosus carbonic anhydrase II 0.015 0.0809 1
Echinococcus granulosus DNA excision repair protein ERCC 1 0.0108 0.0447 0.5525
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.026 0.1746 0.031
Trichomonas vaginalis excision repair cross-complementing 1 ercc1, putative 0.0108 0.0447 0.0272
Loa Loa (eye worm) hypothetical protein 0.0361 0.2613 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.015 0.0809 0.3094
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0976 0.7882 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0484 0.3668 0.3344
Echinococcus multilocularis carbonic anhydrase II 0.015 0.0809 1
Entamoeba histolytica DNA excision repair protein, putative 0.0108 0.0447 0.0726
Schistosoma mansoni carbonic anhydrase 0.0507 0.3864 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 97 % Cytotoxicity against human MV4-11 cells assessed as cell viability at 1 uM after 48 hrs by MTT assay ChEMBL. 25089810
IC50 (functional) > 500 nM Cytotoxicity against human MOLM13 cells assessed as cell viability after 48 hrs by MTT assay ChEMBL. 25089810
Inhibition (binding) = 6 % Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate at 1 uM ChEMBL. 25089810
Inhibition (binding) = 13 % Inhibition of Aurora B (unknown origin) using HLRRASLG substrate at 1 uM ChEMBL. 25089810

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25089810

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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