Detailed information for compound 1328372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.479 | Formula: C23H28N2O5
  • H donors: 1 H acceptors: 4 LogP: 1.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)N1CCC(CC1)O)c1ccc(cc1)C(=O)C
  • InChi: 1S/C23H28N2O5/c1-14(26)15-3-5-16(6-4-15)19-13-17-7-8-20(21(19)22(28)30-2)25(17)23(29)24-11-9-18(27)10-12-24/h3-6,17-18,20,27H,7-13H2,1-2H3/t17-,20+/m0/s1
  • InChiKey: WELRGFCNJKJVDZ-FXAWDEMLSA-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 ubiquitin specific peptidase 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Toxoplasma gondii hypothetical protein 0.0026 0.0741 0.0693
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.6013
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5998 0.7421
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.8012 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4897 0.5292
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.419 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0333 0.0172
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5998 0.7421
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3823
Echinococcus granulosus tar DNA binding protein 0.0063 0.5998 0.7421
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.419 0.5108
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3823
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.8012 0.8658
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4897 0.6013
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5998 0.7421
Schistosoma mansoni zinc finger protein 0.0024 0.0333 0.0172
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0834
Echinococcus granulosus peptidase Clp S14 family 0.005 0.419 0.5108
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0199 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.8012 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.419 0.4744
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0199 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0199 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0199 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0199 0.0215
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.8012 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 0.9928
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0741 0.0693
Brugia malayi Probable ClpP-like protease 0.0077 0.8012 0.7972
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0199 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4897 0.6013
Brugia malayi RNA binding protein 0.0063 0.5998 0.5916
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5998 0.7421
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0199 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.5998 0.5916
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0199 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0741 0.0693
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5998 0.7421
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.8012 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.6013
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.3469
Loa Loa (eye worm) RNA binding protein 0.0063 0.5998 0.6481
Brugia malayi TAR-binding protein 0.0063 0.5998 0.5916
Loa Loa (eye worm) TAR-binding protein 0.0063 0.5998 0.6481
Echinococcus granulosus zinc finger protein 0.0024 0.0333 0.0172
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0834
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9129
Brugia malayi PHD-finger family protein 0.003 0.1264 0.1086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4897 0.6013
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.5998 0.6481
Echinococcus multilocularis tar DNA binding protein 0.0063 0.5998 0.7421
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4897 0.4793
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4897 0.6013
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0408
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.419 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4897 0.6013
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0741 0.0693
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9129
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.8012 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0834
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.8012 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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

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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