Detailed information for compound 1851127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 561.587 | Formula: C25H35N7O8
  • H donors: 4 H acceptors: 7 LogP: 0.81 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC(C)(C)C)C)C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)[N+](=O)[O-]
  • InChi: 1S/C25H35N7O8/c1-13(21(34)28-15(3)24(37)40-25(4,5)6)26-20(33)14(2)27-22(35)18-9-16(11-30(18)7)29-23(36)19-10-17(32(38)39)12-31(19)8/h9-15H,1-8H3,(H,26,33)(H,27,35)(H,28,34)(H,29,36)/t13-,14-,15-/m0/s1
  • InChiKey: UCFCDKKUOXQTBD-KKUMJFAQSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis para nitrobenzyl esterase 0.0069 0.1161 0.1161
Brugia malayi Cytochrome P450 family protein 0.0026 0.0029 0.0029
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.1161 0.1161
Mycobacterium tuberculosis Carboxylesterase LipT 0.0069 0.1161 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.3624 0.3624
Onchocerca volvulus 0.0069 0.1161 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0029 0.0029
Echinococcus multilocularis acetylcholinesterase 0.0408 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0069 0.1161 0.5
Schistosoma mansoni gliotactin 0.0069 0.1161 0.1161
Leishmania major cytochrome p450-like protein 0.0026 0.0029 1
Brugia malayi Carboxylesterase family protein 0.0069 0.1161 0.1161
Brugia malayi Carboxylesterase family protein 0.0069 0.1161 0.1161
Onchocerca volvulus 0.0069 0.1161 1
Echinococcus granulosus choline O acetyltransferase 0.0163 0.3624 0.3624
Loa Loa (eye worm) carboxylesterase 0.0069 0.1161 0.1161
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0029 1
Echinococcus granulosus neuroligin 0.0069 0.1161 0.1161
Brugia malayi Cytochrome P450 family protein 0.0026 0.0029 0.0029
Brugia malayi Carboxylesterase family protein 0.0069 0.1161 0.1161
Mycobacterium ulcerans carboxylesterase, LipT 0.0069 0.1161 1
Loa Loa (eye worm) hypothetical protein 0.0408 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0069 0.1161 0.1161
Brugia malayi hypothetical protein 0.0069 0.1161 0.1161
Brugia malayi Choline O-acetyltransferase 0.0163 0.3624 0.3624
Loa Loa (eye worm) CYP4Cod1 0.0026 0.0029 0.0029
Schistosoma mansoni acetylcholinesterase 0.0069 0.1161 0.1161
Loa Loa (eye worm) acetylcholinesterase 1 0.0408 1 1
Loa Loa (eye worm) carboxylesterase 0.0408 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.1161 0.1161
Echinococcus multilocularis choline O acetyltransferase 0.0163 0.3624 0.3624
Echinococcus multilocularis carboxylesterase 5A 0.0408 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0069 0.1161 0.5
Echinococcus multilocularis neuroligin 0.0069 0.1161 0.1161
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0069 0.1161 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Echinococcus granulosus carboxylesterase 5A 0.0408 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0069 0.1161 0.1161
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0408 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0029 0.0029
Onchocerca volvulus 0.0069 0.1161 1
Onchocerca volvulus 0.0069 0.1161 1
Trypanosoma cruzi cytochrome P450, putative 0.0026 0.0029 1
Loa Loa (eye worm) carboxylesterase 0.0069 0.1161 0.1161
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0069 0.1161 0.5
Loa Loa (eye worm) choline O-acetyltransferase 0.0163 0.3624 0.3624
Echinococcus granulosus BC026374 protein S09 family 0.0069 0.1161 0.1161
Echinococcus multilocularis BC026374 protein (S09 family) 0.0069 0.1161 0.1161
Onchocerca volvulus 0.0069 0.1161 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Schistosoma mansoni choline o-acyltransferase 0.0163 0.3624 0.3624
Schistosoma mansoni neuroligin 3 (S09 family) 0.0069 0.1161 0.1161
Echinococcus granulosus acetylcholinesterase 0.0408 1 1
Trypanosoma brucei cytochrome P450, putative 0.0026 0.0029 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0069 0.1161 0.1161
Loa Loa (eye worm) hypothetical protein 0.0408 1 1
Brugia malayi Choline O-acetyltransferase 0.0163 0.3624 0.3624
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Loa Loa (eye worm) hypothetical protein 0.0069 0.1161 0.1161
Brugia malayi Carboxylesterase family protein 0.0069 0.1161 0.1161
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0069 0.1161 0.1161
Echinococcus granulosus acetylcholinesterase 0.0408 1 1
Brugia malayi Carboxylesterase family protein 0.0408 1 1
Echinococcus multilocularis acetylcholinesterase 0.0408 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0069 0.1161 0.1161

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) > 100 ug ml-1 Dose required to inhibit Murine leukemia (L1210) cell proliferation by 50% ChEMBL. 2540332
CD50 (functional) > 100 ug ml-1 In vitro inhibition of FM3A (murine mammary carcinoma) cell proliferation. ChEMBL. 2540332
CD50 (functional) > 100 ug ml-1 Dose required to inhibit Human B-Lymphoblast(Raji) cell proliferation by 50% ChEMBL. 2540332
MCC (functional) > 400 ug ml-1 Minimum cytotoxic concentration required to cause a microscopically detectable alteration of normal cell morphology and show antiviral activity in HeLa cells ChEMBL. 2540332
MIC (functional) > 200 ug ml-1 Minimum inhibitory concentration required to reduce vesicular stomatitis virus induced cytopathogenicity by 50% in HeLa cells ChEMBL. 2540332
MIC (functional) > 200 ug ml-1 Minimum inhibitory concentration required to reduce Coxsackie virus B4 induced cytopathogenicity by 50% in HeLa cells ChEMBL. 2540332
MIC (functional) > 400 ug ml-1 Minimum inhibitory concentration required to reduce polio virus -1 induced cytopathogenicity by 50% in HeLa cells ChEMBL. 2540332

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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