Detailed information for compound 1484168

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.448 | Formula: C24H22FN3O4
  • H donors: 0 H acceptors: 4 LogP: 2.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(N([C@@H]2c2ccc(cc2)C)C(=O)N(C1=O)c1cccc(c1)F)C
  • InChi: 1S/C24H22FN3O4/c1-4-26-20(29)17-18(21(26)30)24(3)22(31)27(16-7-5-6-15(25)12-16)23(32)28(24)19(17)14-10-8-13(2)9-11-14/h5-12,17-19H,4H2,1-3H3/t17-,18-,19-,24-/m1/s1
  • InChiKey: HFYCUMXNTRHGJX-ZVVFGRKBSA-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
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0572 0.5231 0.5341
Loa Loa (eye worm) hypothetical protein 0.0572 0.5231 0.5341
Schistosoma mansoni carbonic anhydrase-related 0.0572 0.5231 0.5354
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0572 0.5231 0.5341
Brugia malayi Putative carbonic anhydrase 5 precursor 0.096 0.9771 1
Echinococcus multilocularis geminin 0.0205 0.0925 0.0156
Plasmodium falciparum carbonic anhydrase 0.0572 0.5231 1
Schistosoma mansoni carbonic anhydrase 0.0572 0.5231 0.5354
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0572 0.5231 0.5341
Schistosoma mansoni hypothetical protein 0.0572 0.5231 0.5354
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.096 0.9771 1
Loa Loa (eye worm) hypothetical protein 0.0572 0.5231 0.5341
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.096 0.9771 1
Trypanosoma brucei carbonic anhydrase-like protein 0.096 0.9771 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0572 0.5231 0.5341
Echinococcus multilocularis carbonic anhydrase 0.0572 0.5231 0.4827
Echinococcus granulosus carbonic anhydrase 0.0572 0.5231 0.495
Toxoplasma gondii hypothetical protein 0.0572 0.5231 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.096 0.9771 1
Loa Loa (eye worm) hypothetical protein 0.0572 0.5231 0.5341
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0363 0.2783 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0925 0.0947
Loa Loa (eye worm) carbonic anhydrase 3 0.096 0.9771 1
Echinococcus granulosus carbonic anhydrase 0.0572 0.5231 0.495
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.096 0.9771 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0572 0.5231 0.5341
Echinococcus granulosus carbonic anhydrase 0.0572 0.5231 0.495
Echinococcus granulosus carbonic anhydrase II 0.096 0.9771 1
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0363 0.2783 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.096 0.9771 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0572 0.5231 0.5341
Schistosoma mansoni hypothetical protein 0.0205 0.0925 0.0947
Echinococcus multilocularis carbonic anhydrase II 0.096 0.9771 0.9752
Echinococcus granulosus geminin 0.0205 0.0925 0.016
Schistosoma mansoni carbonic anhydrase-related 0.0572 0.5231 0.5354
Echinococcus multilocularis carbonic anhydrase 0.0572 0.5231 0.4827
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.096 0.9771 1
Schistosoma mansoni carbonic anhydrase-related 0.0572 0.5231 0.5354
Echinococcus multilocularis carbonic anhydrase 0.0572 0.5231 0.4827
Leishmania major carbonic anhydrase-like protein 0.096 0.9771 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0065 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7305 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) 10.4179 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.