Detailed information for compound 1482195

Basic information

Technical information
  • TDR Targets ID: 1482195
  • Name: SMR000451091
  • MW: 423.437 | Formula: C23H22FN3O4
  • H donors: 0 H acceptors: 3 LogP: 2.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N1CCC2(CC1)Oc1ccc(cc1C(=O)C12ON=C(C1)c1cccnc1)F
  • InChi: 1S/C23H22FN3O4/c1-2-20(28)27-10-7-22(8-11-27)23(13-18(26-31-23)15-4-3-9-25-14-15)21(29)17-12-16(24)5-6-19(17)30-22/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
  • InChiKey: OKLVCJQAKVTOHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000877355

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
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0128 0.0106
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0134 0.0112
Mycobacterium tuberculosis Conserved protein 0.0042 0.0128 0.0106
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0128 0.0106
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0128 0.0128
Toxoplasma gondii ABC1 family protein 0.0042 0.0128 0.0106
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0039 0.011 0.0088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0165 0.0165
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0128 0.0128
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0134 0.0239
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0022 0.0022
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0116 0.0116
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0128 0.0227
Echinococcus multilocularis inositol monophosphatase 1 0.0044 0.0134 0.0134
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.188 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0134 0.0112
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.188 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0165 0.0165
Leishmania major dihydrofolate reductase-thymidylate synthase 0.188 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0128 0.0227
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0128 0.0106
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0128 0.0106
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0128 0.0106
Mycobacterium tuberculosis Conserved protein 0.0042 0.0128 0.0106
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0022 0.0022
Loa Loa (eye worm) inositol-1 0.0044 0.0134 0.0134
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0165 0.0165
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0216 0.0216
Schistosoma mansoni ap endonuclease 0.0023 0.0022 0.0022
Mycobacterium leprae Probable lipase LipE 0.0042 0.0128 0.0019
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0128 0.0227
Mycobacterium tuberculosis Conserved protein 0.0042 0.0128 0.0106
Brugia malayi beta-lactamase family protein 0.0042 0.0128 0.0128
Trichomonas vaginalis inositol monophosphatase, putative 0.0044 0.0134 0.0239
Brugia malayi Inositol-1 0.0044 0.0134 0.0134
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0044 0.0134 0.0112
Loa Loa (eye worm) hypothetical protein 0.004 0.0116 0.0116
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0022 0.5
Brugia malayi beta-lactamase family protein 0.0042 0.0128 0.0128
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.188 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0044 0.0134 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0128 0.0106
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.1358 0.1339
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0128 0.0106
Loa Loa (eye worm) hypothetical protein 0.0042 0.0128 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0165 0.0165
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0216 0.0216
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.188 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.0042 0.0128 0.0128
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.188 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0216 0.0216
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0022 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0128 0.0128
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.188 1 1
Echinococcus multilocularis thymidylate synthase 0.188 1 1
Leishmania major hypothetical protein, conserved 0.0042 0.0128 0.0106
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0128 0.0128
Mycobacterium ulcerans lipase LipD 0.0042 0.0128 0.0106
Loa Loa (eye worm) thymidylate synthase 0.188 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0044 0.0134 0.0112
Trichomonas vaginalis esterase, putative 0.0042 0.0128 0.0227
Brugia malayi beta-lactamase 0.0042 0.0128 0.0128
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0128 0.0227
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0128 0.0106
Schistosoma mansoni hypothetical protein 0.004 0.0116 0.0116
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0134 0.0112
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0022 0.0022
Mycobacterium tuberculosis Hypothetical protein 0.0894 0.4705 0.4693
Trichomonas vaginalis conserved hypothetical protein 0.0894 0.4705 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0165 0.0165
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0128 0.0128
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0128 0.0227
Schistosoma mansoni inositol monophosphatase 0.0044 0.0134 0.0134
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0044 0.0134 0.0112
Mycobacterium ulcerans thymidylate synthase 0.188 1 1
Echinococcus granulosus thymidylate synthase 0.188 1 1
Brugia malayi hypothetical protein 0.0894 0.4705 0.4705
Echinococcus granulosus inositol monophosphatase 1 0.0044 0.0134 0.0134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0165 0.0165
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0128 0.0128
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0165 0.0165
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0128 0.0106
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0128 0.0106
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0128 0.0019
Loa Loa (eye worm) hypothetical protein 0.0042 0.0128 0.0128
Loa Loa (eye worm) hypothetical protein 0.0042 0.0128 0.0128
Schistosoma mansoni inositol monophosphatase 0.0044 0.0134 0.0134
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0165 0.0165
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0022 0.0022
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0044 0.0134 0.0239
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0128 0.0128
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0216 0.0216
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0894 0.4705 0.4693
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.188 1 1
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0128 0.0106
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0128 0.0106
Schistosoma mansoni ap endonuclease 0.0023 0.0022 0.0022
Loa Loa (eye worm) beta-lactamase 0.0042 0.0128 0.0128
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0128 0.0106
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0044 0.0134 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.188 1 1
Onchocerca volvulus 0.188 1 1
Mycobacterium ulcerans beta-lactamase 0.0042 0.0128 0.0106
Loa Loa (eye worm) hypothetical protein 0.0042 0.0128 0.0128
Mycobacterium ulcerans hypothetical protein 0.0042 0.0128 0.0106

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 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) 14.7157 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 (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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.