Detailed information for compound 1407033

Basic information

Technical information
  • TDR Targets ID: 1407033
  • Name: [1-[(5-chloropyridin-2-yl)amino]-1-oxopropan- 2-yl] 2-(2-fluorophenyl)acetate
  • MW: 336.745 | Formula: C16H14ClFN2O3
  • H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1F)OC(C(=O)Nc1ccc(cn1)Cl)C
  • InChi: 1S/C16H14ClFN2O3/c1-10(16(22)20-14-7-6-12(17)9-19-14)23-15(21)8-11-4-2-3-5-13(11)18/h2-7,9-10H,8H2,1H3,(H,19,20,22)
  • InChiKey: UWJCBPQGBULLGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(5-chloro-2-pyridyl)amino]-1-methyl-2-oxo-ethyl] 2-(2-fluorophenyl)acetate
  • 2-(2-fluorophenyl)acetic acid [2-[(5-chloro-2-pyridyl)amino]-1-methyl-2-oxoethyl] ester
  • 2-(2-fluorophenyl)acetic acid [2-[(5-chloro-2-pyridyl)amino]-2-keto-1-methyl-ethyl] ester
  • [1-[(5-chloropyridin-2-yl)amino]-1-oxo-propan-2-yl] 2-(2-fluorophenyl)ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Trypanosoma cruzi protein farnesyltransferase, putative 0.0128 0.5507 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0298 0.0266
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0047 0.0816 0.0864
Toxoplasma gondii hypothetical protein 0.0136 0.5969 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0128 0.5507 0.627
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0149 0.0095
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0183 0.8743 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0128 0.5507 0.6299
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0047 0.0816 0.1377
Leishmania major farnesyltransferase beta subunit 0.0128 0.5507 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0035 0.0067 0.0077
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0047 0.0816 0.0864
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.127 0.1211
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0505 0.0441
Onchocerca volvulus 0.0047 0.0816 0.5
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0047 0.0816 0.1377
Giardia lamblia Prenyltransferase 0.0128 0.5507 0.627
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.127 0.1211
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0047 0.0816 0.0864
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0183 0.8743 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.127 0.1211
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0128 0.5507 0.627
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0047 0.0816 0.1377
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0183 0.8743 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0088 0.321 0.3671
Toxoplasma gondii hypothetical protein 0.0088 0.321 0.5325
Loa Loa (eye worm) hypothetical protein 0.0035 0.0067 0.0077
Toxoplasma gondii hypothetical protein 0.0047 0.0816 0.127
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0047 0.0816 0.0754
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0128 0.5507 0.627
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0128 0.5507 0.627
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0298 0.0232
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0128 0.5507 0.627
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.127 0.1211
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0035 0.0067 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.8743 1
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0047 0.0816 0.1377
Giardia lamblia Rab geranylgeranyltransferase 0.0183 0.8743 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0047 0.0816 0.1377
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0.0816 0.1377
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0047 0.0816 0.0864
Loa Loa (eye worm) hypothetical protein 0.0088 0.321 0.3671
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0047 0.0816 0.0864
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0128 0.5507 0.627
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0128 0.5507 0.627
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0183 0.8743 0.8735
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0047 0.0816 0.0754
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0128 0.5507 0.627
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0149 0.0095
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0047 0.0816 0.1377
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0047 0.0816 0.0754
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.127 0.1211
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0047 0.0816 0.0754
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0128 0.5507 0.5477
Loa Loa (eye worm) hypothetical protein 0.0088 0.321 0.3671
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0298 0.0232
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.127 0.1211
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0128 0.5507 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0183 0.8743 0.8735
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0128 0.5507 0.627
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0298 0.0341
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.127 0.1211
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0183 0.8743 1
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0093 0.3482 0.3936
Loa Loa (eye worm) hypothetical protein 0.0088 0.321 0.3671
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0047 0.0816 0.1377
Trypanosoma brucei hypothetical protein, conserved 0.0047 0.0816 0.1377
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.0816 0.0754
Trypanosoma cruzi protein farnesyltransferase, putative 0.0128 0.5507 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0067 0.0077
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0183 0.8743 0.8735
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0128 0.5507 0.627
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0128 0.5507 0.9218
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.127 0.1386
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.0505 0.0441
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0047 0.0816 0.0934
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0183 0.8743 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0183 0.8743 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0183 0.8743 1
Trypanosoma cruzi hypothetical protein, conserved 0.0047 0.0816 0.1377
Giardia lamblia Rab geranylgeranyltransferase 0.0047 0.0816 0.0864
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.127 0.1452
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0183 0.8743 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0136 0.5969 0.6802
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0128 0.5507 0.5477
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0128 0.5507 0.5477

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 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) 3.9811 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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
Potency (binding) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

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