Detailed information for compound 1488096

Basic information

Technical information
  • TDR Targets ID: 1488096
  • Name: tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)- 1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-is oquinoline-2-carboxylate
  • MW: 429.552 | Formula: C24H35N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C)NC1CCCCC1
  • InChi: 1S/C24H35N3O4/c1-16(21(28)26-19-12-6-5-7-13-19)25-22(29)20-14-17-10-8-9-11-18(17)15-27(20)23(30)31-24(2,3)4/h8-11,16,19-20H,5-7,12-15H2,1-4H3,(H,25,29)(H,26,28)/t16-,20+/m1/s1
  • InChiKey: JSABPCRZHWHVLJ-UZLBHIALSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl (3S)-3-[[(1R)-2-(cyclohexylamino)-1-methyl-2-oxo-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
  • (3S)-3-[[[(1R)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • (3S)-3-[[(1R)-2-(cyclohexylamino)-2-keto-1-methyl-ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
  • tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxo-propan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
  • ZINC05206552

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Trypanosoma cruzi oligopeptidase b 0.0307 0.0932 0.1365
Brugia malayi Ets-domain containing protein 0.0087 0.0102 0.0102
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0307 0.0932 0.0932
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1869 0.6826 0.6826
Onchocerca volvulus Prolyl endopeptidase homolog 0.0307 0.0932 0.0932
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0307 0.0932 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0307 0.0932 0.1365
Entamoeba histolytica hypothetical protein, conserved 0.0307 0.0932 1
Trypanosoma cruzi prolyl endopeptidase 0.0307 0.0932 0.1365
Trypanosoma cruzi hypothetical protein, conserved 0.0307 0.0932 0.1365
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0307 0.0932 0.0932
Toxoplasma gondii hypothetical protein 0.0307 0.0932 0.1985
Loa Loa (eye worm) hypothetical protein 0.0075 0.0054 0.0054
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.271 1 1
Trypanosoma cruzi oligopeptidase b 0.0307 0.0932 0.1365
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1869 0.6826 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.1869 0.6826 0.6826
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1869 0.6826 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.271 1 1
Brugia malayi prolyl oligopeptidase family protein 0.1869 0.6826 0.6826
Schistosoma mansoni ets-related 0.0265 0.0774 0.0774
Entamoeba histolytica prolyl oligopeptidase family protein 0.0307 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0307 0.0932 0.0932
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0307 0.0932 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0307 0.0932 1
Schistosoma mansoni gabp alpha 0.0087 0.0102 0.0102
Loa Loa (eye worm) fli-1 protein 0.0265 0.0774 0.0774
Mycobacterium tuberculosis Probable peptidase 0.0307 0.0932 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0307 0.0932 0.0932
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0307 0.0932 0.1365
Schistosoma mansoni hypothetical protein 0.0205 0.0544 0.0544
Echinococcus multilocularis geminin 0.0205 0.0544 0.0544
Echinococcus granulosus geminin 0.0205 0.0544 0.0544
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0851 0.9138
Giardia lamblia Alanyl dipeptidyl peptidase 0.0307 0.0932 1
Plasmodium falciparum peptidase, putative 0.0307 0.0932 0.5
Brugia malayi hypothetical protein 0.0996 0.3532 0.3532
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1869 0.6826 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0307 0.0932 0.0932
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0307 0.0932 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1869 0.6826 0.6826
Brugia malayi Pre-SET motif family protein 0.0251 0.072 0.072
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.271 1 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0307 0.0932 0.0932
Entamoeba histolytica prolyl oligopeptidase family protein 0.0307 0.0932 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.072 0.072
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.271 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0307 0.0932 0.0932
Toxoplasma gondii prolyl endopeptidase 0.0307 0.0932 0.1985
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0102 0.0102
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0307 0.0932 0.5
Brugia malayi Ets-domain containing protein 0.0087 0.0102 0.0102
Echinococcus multilocularis acylamino acid releasing enzyme 0.0307 0.0932 0.0932
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0307 0.0932 0.0932
Echinococcus multilocularis prolyl endopeptidase 0.0307 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0996 0.3532 0.3532
Plasmodium vivax hypothetical protein, conserved 0.0307 0.0932 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0307 0.0932 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0102 0.0102
Brugia malayi prolyl oligopeptidase family protein 0.0307 0.0932 0.0932
Onchocerca volvulus 0.0286 0.0851 0.0851
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0307 0.0932 0.1985
Loa Loa (eye worm) prolyl oligopeptidase 0.271 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1869 0.6826 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1869 0.6826 1
Trichomonas vaginalis conserved hypothetical protein 0.0307 0.0932 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0307 0.0932 0.1365
Loa Loa (eye worm) hypothetical protein 0.0307 0.0932 0.0932
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1127 0.4025 0.4025
Brugia malayi Fli-1 protein 0.0265 0.0774 0.0774
Echinococcus granulosus prolyl endopeptidase 0.0307 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0873 0.3065 0.3065
Brugia malayi prolyl oligopeptidase family protein 0.0307 0.0932 0.0932
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0307 0.0932 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1304 0.4692 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0307 0.0932 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0307 0.0932 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1127 0.4025 0.4025
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.1127 0.4025 0.4025
Schistosoma mansoni hypothetical protein 0.0205 0.0544 0.0544
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0102 0.0102

Activities

Activity type Activity value Assay description Source 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) 1.8888 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 14.7157 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) 79.4328 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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