Detailed information for compound 1030756

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 596.014 | Formula: C22H39ClN7O8P
  • H donors: 3 H acceptors: 6 LogP: 0.33 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@H](C(=O)OCCOP(=O)(COCCn1cnc2c1ncnc2N)OCCOC(=O)[C@H](C(C)C)N)C(C)C.Cl
  • InChi: 1S/C22H38N7O8P.ClH/c1-14(2)16(23)21(30)34-7-9-36-38(32,37-10-8-35-22(31)17(24)15(3)4)13-33-6-5-29-12-28-18-19(25)26-11-27-20(18)29;/h11-12,14-17H,5-10,13,23-24H2,1-4H3,(H2,25,26,27);1H/t16-,17-;/m0./s1
  • InChiKey: ULQRLFAFJMVREP-QJHJCNPRSA-N  


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
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0135 0.0052
Brugia malayi mbt repeat family protein 0.0048 0.0095 0.0011
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.1643 0.3315
Brugia malayi hypothetical protein 0.0241 0.5087 0.5045
Brugia malayi prolyl oligopeptidase family protein 0.0246 0.5206 0.5165
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.1643 0.3315
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0246 0.5206 0.6497
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0265 0.0182
Loa Loa (eye worm) hypothetical protein 0.0142 0.2541 0.2478
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0431 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.1953 0.3974
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0265 0.0265
Schistosoma mansoni hypothetical protein 0.0049 0.0135 0.0135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0085 0.0085
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.1953 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0095 0.0011
Echinococcus multilocularis survival motor neuron protein 1 0.0241 0.5087 0.5045
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.441 0.4363
Onchocerca volvulus 0.0244 0.5176 0.513
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0353 0.7968 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0085 0.0085
Schistosoma mansoni survival motor neuron protein 0.0049 0.0135 0.0135
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0246 0.5206 0.5206
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0146 0.0184
Onchocerca volvulus 0.0049 0.0135 0.0041
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0265 0.0182
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.1953 0.3974
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0095 0.0095
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0095 0.0011
Mycobacterium ulcerans hypothetical protein 0.0186 0.3661 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0246 0.5206 0.5165
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.4788 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0084 0.0105
Plasmodium vivax glutathione reductase, putative 0.0047 0.0084 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0246 0.5206 0.5165
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0146 0.0184
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0167 0.3174 0.3919
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0196 0.3921 0.387
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0085 0.0001
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0095 0.0095
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.1643 0.3315
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0095 0.0011
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0265 0.0182
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.3174 0.3919
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0085 0.0001
Loa Loa (eye worm) prolyl oligopeptidase 0.0431 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.1643 0.3315
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0084 0.5
Brugia malayi hypothetical protein 0.0142 0.2541 0.2478
Trypanosoma brucei DNA polymerase beta thumb, putative 0.005 0.0146 0.0079
Brugia malayi mbt repeat family protein 0.0048 0.0095 0.0011
Loa Loa (eye worm) MBCTL1 0.0054 0.0265 0.0182
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0186 0.3674 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0085 0.0085
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0431 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0241 0.5087 0.5045
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.3174 0.3983
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0085 0.0001
Mycobacterium tuberculosis Probable reductase 0.0108 0.1643 0.3315
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0095 0.0095
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0353 0.7968 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0265 0.0182
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0431 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0146 0.0184
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0431 1 1
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0095 0.0011
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.0426 0.0535
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0246 0.5206 0.6534
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0353 0.7968 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0246 0.5206 0.6497
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0196 0.3921 0.387
Toxoplasma gondii hypothetical protein 0.0057 0.0335 0.0698
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0246 0.5206 0.6534
Loa Loa (eye worm) hypothetical protein 0.0241 0.5087 0.5045
Leishmania major mitochondrial DNA polymerase beta 0.0353 0.7968 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0265 0.0182
Mycobacterium tuberculosis Conserved hypothetical protein 0.0186 0.3661 0.7603
Plasmodium falciparum glutathione reductase 0.0047 0.0084 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0095 0.0011
Loa Loa (eye worm) hypothetical protein 0.0054 0.0265 0.0182
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.1643 0.3315
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0095 0.0011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0085 0.0001
Trichomonas vaginalis set domain proteins, putative 0.0244 0.5176 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.1953 0.3974
Loa Loa (eye worm) hypothetical protein 0.0103 0.1532 0.146
Plasmodium falciparum thioredoxin reductase 0.0047 0.0084 0.5
Brugia malayi Pre-SET motif family protein 0.0215 0.441 0.4363
Schistosoma mansoni hypothetical protein 0.0298 0.6547 0.6547
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0085 0.0001
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0246 0.5206 0.6497
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0085 0.0001

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 2587 uM Cytotoxicity against HepG2 2.2.15 cells 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

No literature references available for this target.

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