Detailed information for compound 407258

Basic information

Technical information
  • TDR Targets ID: 407258
  • Name: AIDS-231367
  • MW: 1242.72 | Formula: C63H68ClN9O16
  • H donors: 15 H acceptors: 14 LogP: 3.18 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 4
  • SMILES: CN[C@@H](C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@@H](c4c(c5cc3ccc5O)c(O)cc(c4)O)C(=O)NC3C4CC5CC3CC(C4)C5)[C@H](O)c3ccc(Oc4cc2cc(Oc2ccc([C@H]1O)cc2Cl)c4O)cc3)CC(C)C
  • InChi: 1S/C63H68ClN9O16/c1-25(2)12-39(66-3)57(81)72-53-55(79)30-7-11-43(38(64)19-30)89-45-21-33-20-44(56(45)80)88-35-8-4-28(5-9-35)54(78)52-63(87)71-51(61(85)68-48-31-14-26-13-27(16-31)17-32(48)15-26)37-22-34(74)23-42(76)47(37)36-18-29(6-10-41(36)75)49(59(83)73-52)70-60(84)50(33)69-58(82)40(24-46(65)77)67-62(53)86/h4-11,18-23,25-27,31-32,39-40,48-55,66,74-76,78-80H,12-17,24H2,1-3H3,(H2,65,77)(H,67,86)(H,68,85)(H,69,82)(H,70,84)(H,71,87)(H,72,81)(H,73,83)/t26?,27?,31?,32?,39-,40+,48?,49-,50-,51+,52+,53-,54-,55-/m1/s1
  • InChiKey: XKWPBIASMUIIBM-WWFYJZOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • AIDS231367
  • N-(Adamantyl-2) amide of eremomycin aglycon

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
Schistosoma mansoni P2X receptor subunit 0.0128 0.0528 0.0412
Brugia malayi DOMON domain containing protein 0.0181 0.0831 0.1601
Echinococcus granulosus p2X purinoceptor 4 0.0128 0.0528 0.0911
Schistosoma mansoni hypothetical protein 0.0317 0.1604 0.1501
Schistosoma mansoni P2X receptor subunit 0.0128 0.0528 0.0412
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0046 0.0062 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0128 0.0528 0.0991
Loa Loa (eye worm) transcription factor SMAD2 0.0094 0.0331 0.0638
Entamoeba histolytica nucleoside transporter, putative 0.0046 0.0062 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0057 0.0122 0.0235
Loa Loa (eye worm) DOMON domain-containing protein 0.0181 0.0831 0.1601
Schistosoma mansoni memapsin-2 (A01 family) 0.046 0.2417 0.2324
Brugia malayi Ets-domain containing protein 0.0057 0.0122 0.0235
Schistosoma mansoni ets-related 0.0172 0.0779 0.0665
Schistosoma mansoni hypothetical protein 0.0099 0.036 0.0241
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0947 0.5187 1
Brugia malayi Nucleoside transporter family protein 0.0046 0.0062 0.0119
Echinococcus granulosus p2X purinoceptor 4 0.0128 0.0528 0.0911
Brugia malayi Fli-1 protein 0.0172 0.0779 0.1501
Brugia malayi DOMON domain containing protein 0.0181 0.0831 0.1601
Brugia malayi MH2 domain containing protein 0.0094 0.0331 0.0638
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0099 0.036 0.0582
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0046 0.0062 0.0088
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0947 0.5187 1
Trypanosoma brucei RNA helicase, putative 0.0317 0.1604 0.5
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0046 0.0062 0.0088
Loa Loa (eye worm) MH2 domain-containing protein 0.0094 0.0331 0.0638
Giardia lamblia Hypothetical protein 0.0046 0.0062 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0046 0.0062 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0128 0.0528 0.0991
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0947 0.5187 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0181 0.0831 0.1601
Loa Loa (eye worm) hypothetical protein 0.0049 0.0075 0.0145
Brugia malayi hypothetical protein 0.0046 0.0062 0.0119
Echinococcus multilocularis p2X purinoceptor 4 0.0128 0.0528 0.0991
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0046 0.0062 0.5
Echinococcus granulosus GA binding protein alpha chain 0.0057 0.0122 0.0117
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0099 0.036 0.0665
Loa Loa (eye worm) DOMON domain-containing protein 0.0181 0.0831 0.1601
Brugia malayi Ets-domain containing protein 0.0057 0.0122 0.0235
Echinococcus granulosus p2X purinoceptor 4 0.0128 0.0528 0.0911
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0467 0.2453 0.4729
Onchocerca volvulus 0.0181 0.0831 1
Loa Loa (eye worm) STAT protein 0.0066 0.0176 0.0339
Loa Loa (eye worm) hypothetical protein 0.0947 0.5187 1
Schistosoma mansoni thyroid hormone receptor 0.0121 0.0486 0.0368
Loa Loa (eye worm) hypothetical protein 0.0046 0.0062 0.0119
Schistosoma mansoni thyroid hormone receptor 0.0121 0.0486 0.0368
Schistosoma mansoni P2X receptor subunit 0.0128 0.0528 0.0412
Loa Loa (eye worm) hypothetical protein 0.0046 0.0062 0.0119
Brugia malayi STAT protein, DNA binding domain containing protein 0.0066 0.0176 0.0339
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0947 0.5187 0.5127
Echinococcus multilocularis thyroid hormone receptor alpha 0.0121 0.0486 0.0908
Loa Loa (eye worm) fli-1 protein 0.0172 0.0779 0.1501
Schistosoma mansoni peptidylglycine monooxygenase 0.0947 0.5187 0.5127
Loa Loa (eye worm) hypothetical protein 0.0046 0.0062 0.0119
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0046 0.0062 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0947 0.5187 1
Loa Loa (eye worm) hypothetical protein 0.0947 0.5187 1
Echinococcus multilocularis GA binding protein alpha chain 0.0057 0.0122 0.0205
Brugia malayi DOMON domain containing protein 0.0181 0.0831 0.1601
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0481 0.2533 0.4884
Schistosoma mansoni P2X receptor subunit 0.0128 0.0528 0.0412
Onchocerca volvulus 0.0181 0.0831 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 4 uM Effective concentration of the compound against Moloney sarcoma virus ChEMBL. 15916441
EC50 (functional) = 8.5 uM Effective concentration of the compound against human immunodeficiency virus type 1 ChEMBL. 15916441
EC50 (functional) = 20 uM Effective concentration of the compound against human immunodeficiency virus type 2 ChEMBL. 15916441
IC50 (functional) > 250 uM Cytostatic activity of the compound against L1210 cell line ChEMBL. 15916441
IC50 (functional) > 250 uM Cytostatic activity to the compound against Molt4/C8 cell line ChEMBL. 15916441
IC50 (functional) > 250 uM Cytostatic activity to the compound against CEM cell line ChEMBL. 15916441
IC50 (functional) > 250 uM Cytostatic activity of the compound against L1210 cell line ChEMBL. 15916441
IC50 (functional) > 250 uM Cytostatic activity to the compound against Molt4/C8 cell line ChEMBL. 15916441
IC50 (functional) > 250 uM Cytostatic activity to the compound against CEM cell line ChEMBL. 15916441
MCC (functional) = 20 ug ml-1 Minimal cytotoxic concentration to cause an alteration in C3H/3T3 cell line morphology ChEMBL. 15916441
MCC (functional) = 20 ug ml-1 Minimal cytotoxic concentration to cause an alteration in C3H/3T3 cell line morphology ChEMBL. 15916441
MIC (functional) = 8 ug ml-1 Minimum inhibitory concentration against 559 glycopeptide susceptible enterococci Enterococcus faecalis ChEMBL. 15916441
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against 533 Staphylococcus epidermidis ChEMBL. 15916441
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against 602 Staphylococcus haemolyticus ChEMBL. 15916441
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against glycopeptide intermediate-resistant 3797 Staphylococcus aureus ChEMBL. 15916441
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against glycopeptide intermediate-resistant 3798 Staphylococcus aureus ChEMBL. 15916441
MIC (functional) = 16 ug ml-1 Minimum inhibitory concentration against glycopeptide susceptible enterococci 568 Enterococcus faecium ChEMBL. 15916441
MIC (functional) = 32 ug ml-1 Minimum inhibitory concentration against glycopeptide resistant enterococci 569 Enterococcus faecium ChEMBL. 15916441
MIC (functional) = 32 ug ml-1 Minimum inhibitory concentration against glycopeptide resistant enterococci 560 Enterococcus faecalis ChEMBL. 15916441

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.