Detailed information for compound 454045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 691.092 | Formula: C30H38ClN7O8P-
  • H donors: 3 H acceptors: 6 LogP: 1.58 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H](Cc1ccccc1)N)OCCOP(=O)(OCCOC(=O)[C@H](Cc1ccccc1)N)COCCn1cnc2c1ncnc2N.[Cl-]
  • InChi: 1S/C30H38N7O8P.ClH/c31-24(17-22-7-3-1-4-8-22)29(38)42-13-15-44-46(40,21-41-12-11-37-20-36-26-27(33)34-19-35-28(26)37)45-16-14-43-30(39)25(32)18-23-9-5-2-6-10-23;/h1-10,19-20,24-25H,11-18,21,31-32H2,(H2,33,34,35);1H/p-1/t24-,25-;/m0./s1
  • InChiKey: LHAVSEWPBDZXFI-DKIIUIKKSA-M  


Substructure search Similarity search

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
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.017 1
Entamoeba histolytica hypothetical protein 0.0035 0.0322 0.0309
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.017 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.017 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0071 0.0083
Trypanosoma cruzi cdc2-related kinase 1 0.0406 0.5093 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0496 0.0974
Echinococcus multilocularis muscleblind protein 1 0.029 0.36 0.36
Giardia lamblia Kinase, CMGC CDK 0.0406 0.5093 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0356 0.4451 0.8738
Schistosoma mansoni hypothetical protein 0.0015 0.0071 0.0083
Schistosoma mansoni serine/threonine protein kinase 0.0406 0.5093 0.5998
Trypanosoma cruzi cdc2-related kinase 3 0.0406 0.5093 1
Echinococcus granulosus geminin 0.0328 0.4096 0.4824
Echinococcus granulosus vesicular acetylcholine transporter 0.0214 0.2622 0.3088
Trypanosoma cruzi cdc2-related kinase 3 0.0406 0.5093 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0406 0.5093 0.5093
Giardia lamblia Kinase, CMGC CDK 0.0406 0.5093 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0071 0.0083
Loa Loa (eye worm) hypothetical protein 0.029 0.36 0.7069
Echinococcus multilocularis geminin 0.0328 0.4096 0.4096
Entamoeba histolytica cell division protein kinase 2, putative 0.0406 0.5093 1
Trypanosoma cruzi cdc2-related kinase 1 0.0406 0.5093 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.017 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.017 0.0333
Entamoeba histolytica hypothetical protein 0.0035 0.0322 0.0309
Echinococcus granulosus microtubule associated protein 2 0.067 0.8491 1
Echinococcus multilocularis microtubule associated protein 2 0.067 0.8491 0.8491
Plasmodium falciparum protein kinase 5 0.0406 0.5093 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.017 0.0333
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0406 0.5093 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.017 1
Echinococcus multilocularis muscleblind protein 0.029 0.36 0.36
Entamoeba histolytica cell division protein kinase 2, putative 0.0406 0.5093 1
Echinococcus granulosus cyclin dependent kinase 5 0.0406 0.5093 0.5998
Schistosoma mansoni hypothetical protein 0.0015 0.0071 0.0083
Schistosoma mansoni hypothetical protein 0.0035 0.0322 0.0379
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0299 0.0588
Entamoeba histolytica hypothetical protein 0.0035 0.0322 0.0309
Loa Loa (eye worm) hypothetical protein 0.0401 0.5037 0.9891
Schistosoma mansoni microtubule-associated protein tau 0.067 0.8491 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.017 0.0333
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.017 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0187
Echinococcus granulosus cyclin dependent kinase 0.0406 0.5093 0.5998
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0406 0.5093 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0.017 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0406 0.5093 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.017 0.0333
Schistosoma mansoni hypothetical protein 0.0033 0.0299 0.0353
Echinococcus multilocularis cyclin dependent kinase 1 0.0406 0.5093 0.5093
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0071 0.0139
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0095 0.139
Loa Loa (eye worm) hypothetical protein 0.0023 0.017 0.0333
Trichomonas vaginalis CMGC family protein kinase 0.0406 0.5093 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.2213 0.4345
Echinococcus multilocularis vesicular acetylcholine transporter 0.0214 0.2622 0.2622
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.017 1
Onchocerca volvulus 0.0023 0.017 0.0648
Loa Loa (eye worm) hypothetical protein 0.0033 0.0299 0.0588
Brugia malayi cell division control protein 2 homolog 0.0406 0.5093 1
Brugia malayi vesicular acetylcholine transporter unc-17 0.0214 0.2622 0.5148
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.029 0.36 0.7069
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0496 0.0974
Brugia malayi hypothetical protein 0.0035 0.0322 0.0632
Schistosoma mansoni hypothetical protein 0.0015 0.0071 0.0083
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0214 0.2622 0.5148
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0187
Echinococcus multilocularis cyclin dependent kinase 0.0406 0.5093 0.5093
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0322 0.0322
Plasmodium vivax protein kinase Crk2 0.0406 0.5093 1
Trypanosoma brucei cdc2-related kinase 3 0.0406 0.5093 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0406 0.5093 0.5093
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.017 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0095 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0406 0.5093 1
Schistosoma mansoni vesicular acetylcholine transporter 0.0214 0.2622 0.3088
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0071 0.0139
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0187
Trypanosoma brucei cdc2-related kinase 1 0.0406 0.5093 1
Brugia malayi Muscleblind-like protein 0.029 0.36 0.7069
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0214 0.2622 1
Trichomonas vaginalis CMGC family protein kinase 0.0406 0.5093 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0187
Loa Loa (eye worm) hypothetical protein 0.0023 0.017 0.0333
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0496 0.0974
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0071 0.0083
Schistosoma mansoni serine/threonine protein kinase 0.0406 0.5093 0.5998
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0406 0.5093 0.5998
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0406 0.5093 1
Entamoeba histolytica hypothetical protein 0.0035 0.0322 0.0309
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0071 0.0139
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.017 0.5
Echinococcus granulosus muscleblind protein 0.029 0.36 0.424
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0406 0.5093 1
Echinococcus granulosus cyclin dependent kinase 1 0.0406 0.5093 0.5998
Leishmania major C-8 sterol isomerase-like protein 0.0356 0.4451 0.8695
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0322 0.0379
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0496 0.0974
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.017 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0071 0.0139
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0187
Loa Loa (eye worm) hypothetical protein 0.0356 0.4451 0.8738
Brugia malayi Protein kinase domain containing protein 0.0406 0.5093 1
Echinococcus granulosus GPCR family 2 0.0015 0.0071 0.0083
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.017 1
Echinococcus multilocularis GPCR, family 2 0.0015 0.0071 0.0071
Trichomonas vaginalis CMGC family protein kinase 0.0406 0.5093 0.5
Schistosoma mansoni hypothetical protein 0.0328 0.4096 0.4824
Schistosoma mansoni hypothetical protein 0.0328 0.4096 0.4824
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0071 0.0071
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0322 0.0379

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 2590 uM Cytotoxicity against HepG2 2.2.15 cells ChEMBL. 17074481
EC50 (functional) = 0.311 uM Antiviral activity against HBV assessed as inhibition of cytoplasmic HBV-DNA synthesis ChEMBL. 17074481
Ratio CC50/EC50 (functional) = 8354 Selectivity index, ratio of CC50 for HepG2 2.2.15 cells to EC50 for HBV ChEMBL. 17074481
t1/2 (ADMET) = 15 min Metabolic stability assessed as half life in human plasma ChEMBL. 17074481

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

1 literature reference was collected for this gene.

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