Detailed information for compound 1520918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.512 | Formula: C23H23F3N4O6S
  • H donors: 1 H acceptors: 6 LogP: 1.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.N#Cc1ccc(cc1)CSC1=NC[C@H]2N1[C@@](CC)(C(=O)OC)[C@@H]1[C@H]2C(=O)N(C1=O)C
  • InChi: 1S/C21H22N4O4S.C2HF3O2/c1-4-21(19(28)29-3)16-15(17(26)24(2)18(16)27)14-10-23-20(25(14)21)30-11-13-7-5-12(9-22)6-8-13;3-2(4,5)1(6)7/h5-8,14-16H,4,10-11H2,1-3H3;(H,6,7)/t14-,15+,16-,21-;/m1./s1
  • InChiKey: SRGDEHHISHBPJQ-PYZPAVLJSA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Thiamine pyrophosphate enzyme, central domain containing protein 0.0785 0.8648 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0148
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0088 0.0072
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0114 0.1077 1
Loa Loa (eye worm) ILVBL protein 0.0475 0.5153 1
Schistosoma mansoni hypothetical protein 0.0205 0.2098 0.2826
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0139 0.1363 0.1489
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0088 0.059
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0785 0.8648 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0254 0.2652 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0469 0.5082 1
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0114 0.1077 0.1245
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1077 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0254 0.2652 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0449 0.4858 0.5611
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0088 0.0072
Echinococcus granulosus geminin 0.0205 0.2098 0.4356
Echinococcus granulosus FTZ F1 alpha 0.0442 0.4784 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0026 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0148
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0139 0.1363 0.1564
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.0088
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0785 0.8648 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0012 0.0014
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.0088
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0449 0.4858 0.5611
Schistosoma mansoni acetolactate synthase 0.0671 0.7359 1
Schistosoma mansoni acetolactate synthase 0.0671 0.7359 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0088 0.0088
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1077 1
Mycobacterium ulcerans hypothetical protein 0.0254 0.2652 0.3056
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0785 0.8648 1
Treponema pallidum pyruvate oxidoreductase 0.0114 0.1077 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0088 0.0148
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0088 0.0128
Mycobacterium ulcerans hypothetical protein 0.0785 0.8648 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0336 0.3578 0.4137
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0785 0.8648 1
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0114 0.1077 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0785 0.8648 1
Mycobacterium ulcerans hypothetical protein 0.0027 0.0088 0.0088
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0026 0.0016
Schistosoma mansoni hypothetical protein 0.0205 0.2098 0.2826
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0026 0.003
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0088 0.0072
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.045 0.4867 0.9443
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0088 0.0088
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1077 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0088 0.059
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0088 0.0128
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0449 0.4858 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0012 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0088 0.0128
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0088 0.0102
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0088 0.059
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1077 1
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0114 0.1077 0.1233
Echinococcus multilocularis geminin 0.0205 0.2098 0.2078
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0088 0.0088
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0254 0.2652 1
Plasmodium falciparum acyl-CoA synthetase 0.0469 0.5082 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0088 0.0102
Onchocerca volvulus 0.0027 0.0088 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1077 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0114 0.1077 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0026 0.0027
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0254 0.2652 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0254 0.2652 0.5434
Mycobacterium ulcerans acetolactate synthase 0.0449 0.4858 0.5611
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0785 0.8648 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0026 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0088 0.0088

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 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) 0.2909 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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