Detailed information for compound 1030040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 675.382 | Formula: C42H59ClN2O3
  • H donors: 3 H acceptors: 3 LogP: 11.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)Cc4c(C3(C)C)[nH]c3c4cc(Cl)cc3)[C@@H]2CC(CC1)(C)C)C)C
  • InChi: 1S/C42H59ClN2O3/c1-10-24(2)33(35(46)47)45-36(48)42-19-17-37(3,4)23-29(42)28-12-14-32-39(7)22-27-26-21-25(43)11-13-30(26)44-34(27)38(5,6)31(39)15-16-41(32,9)40(28,8)18-20-42/h11-13,21,24,29,31-33,44H,10,14-20,22-23H2,1-9H3,(H,45,48)(H,46,47)/t24-,29-,31-,32+,33-,39-,40+,41+,42-/m0/s1
  • InChiKey: CROCWFAQGYZYMW-NZJKNVTNSA-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
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0054 0.0206 0.0206
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0054 0.0206 0.0206
Toxoplasma gondii LsmAD domain-containing protein 0.016 0.1067 1
Brugia malayi Latrophilin receptor protein 2 0.0067 0.0307 0.0307
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0054 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0181 0.1233 0.1233
Echinococcus granulosus GPCR family 2 0.0067 0.0307 0.0307
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0054 0.0206 0.0206
Echinococcus multilocularis neuropeptide receptor 0.0108 0.0642 0.0642
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0054 0.0206 0.0206
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0054 0.0206 0.0206
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0206 0.1385
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0054 0.0206 0.0206
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0054 0.0206 0.0206
Echinococcus multilocularis GPCR, family 2 0.0067 0.0307 0.0307
Onchocerca volvulus 0.0054 0.0206 0.0455
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Schistosoma mansoni hypothetical protein 0.0067 0.0307 0.0307
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1261 1 1
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0054 0.0206 0.0206
Brugia malayi Calcitonin receptor-like protein seb-1 0.021 0.1475 0.1475
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0054 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.0144 0.0934 0.0934
Schistosoma mansoni GTP-binding protein alpha subunit 0.0054 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.0067 0.0307 0.0307
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0067 0.0307 0.0307
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0054 0.0206 0.0206
Trypanosoma brucei PAB1-binding protein , putative 0.016 0.1067 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0054 0.0206 0.0206
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Trypanosoma cruzi PAB1-binding protein , putative 0.016 0.1067 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1261 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.016 0.1067 0.5
Brugia malayi N-terminal motif family protein 0.0585 0.4519 0.4519
Loa Loa (eye worm) hypothetical protein 0.0054 0.0206 0.0206
Loa Loa (eye worm) latrophilin receptor protein 2 0.0067 0.0307 0.0307
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0206 0.1385
Loa Loa (eye worm) TAR-binding protein 0.0338 0.2507 0.2507
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0054 0.0206 0.0206
Loa Loa (eye worm) hypothetical protein 0.0054 0.0206 0.0206
Brugia malayi MH2 domain containing protein 0.0375 0.2809 0.2809
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Onchocerca volvulus 0.0166 0.1115 0.2466
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.0544 0.0544
Loa Loa (eye worm) hypothetical protein 0.0585 0.4519 0.4519
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0072 0.035 0.035
Echinococcus multilocularis tar DNA binding protein 0.0338 0.2507 0.2507
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0338 0.2507 0.2507
Echinococcus multilocularis G protein coupled receptor 139 0.0108 0.0642 0.0642
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0054 0.0206 0.1385
Brugia malayi hypothetical protein 0.016 0.1067 0.1067
Schistosoma mansoni kinase 0.0049 0.0162 0.0162
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.0544 1
Loa Loa (eye worm) hypothetical protein 0.016 0.1067 0.1067
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0054 0.0206 0.0206
Onchocerca volvulus 0.0054 0.0206 0.0455
Schistosoma mansoni tar DNA-binding protein 0.0338 0.2507 0.2507
Loa Loa (eye worm) hypothetical protein 0.0054 0.0206 0.0206
Schistosoma mansoni tar DNA-binding protein 0.0338 0.2507 0.2507
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0054 0.0206 0.0206
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0067 0.0307 0.0307
Schistosoma mansoni neuropeptide receptor 0.0108 0.0642 0.0642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.1261 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0338 0.2507 0.2507
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1261 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.0544 0.0544
Loa Loa (eye worm) hypothetical protein 0.0054 0.0206 0.0206
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.0934 0.0934
Brugia malayi G-protein alpha subunit 0.0054 0.0206 0.0206
Plasmodium vivax ataxin-2 like protein, putative 0.016 0.1067 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0206 0.1385
Loa Loa (eye worm) hypothetical protein 0.0054 0.0206 0.0206
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0054 0.0206 0.0206
Loa Loa (eye worm) G protein alpha subunit 3 0.0054 0.0206 0.0206
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0054 0.0206 0.1385
Echinococcus granulosus expressed protein 0.0054 0.0206 0.0206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1261 1 1
Schistosoma mansoni tar DNA-binding protein 0.0338 0.2507 0.2507
Loa Loa (eye worm) hypothetical protein 0.0166 0.1115 0.1115
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0054 0.0206 0.0206
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0054 0.0206 0.0206
Leishmania major hypothetical protein, conserved 0.016 0.1067 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.021 0.1475 0.1475
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0054 0.0206 0.0206
Schistosoma mansoni tar DNA-binding protein 0.0338 0.2507 0.2507
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0054 0.0206 0.0206
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0206 0.1385
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0054 0.0206 0.0206
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0054 0.0206 0.0206
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0054 0.0206 0.0206
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.0544 0.1204
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0072 0.035 0.035
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0067 0.0307 0.0307
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.0544 0.0544
Onchocerca volvulus 0.0054 0.0206 0.0455
Brugia malayi RNA binding protein 0.0338 0.2507 0.2507
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0054 0.0206 0.0206
Echinococcus granulosus geminin 0.0181 0.1233 0.1233
Plasmodium falciparum ataxin-2 like protein, putative 0.016 0.1067 0.5
Echinococcus granulosus tar DNA binding protein 0.0338 0.2507 0.2507
Brugia malayi hypothetical protein 0.0103 0.0606 0.0606
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0054 0.0206 0.0206
Echinococcus multilocularis expressed protein 0.0054 0.0206 0.0206
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0544 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.1261 1 1
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0054 0.0206 0.0206
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.0544 0.0544
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0054 0.0206 0.0206
Loa Loa (eye worm) MH2 domain-containing protein 0.0375 0.2809 0.2809
Echinococcus multilocularis geminin 0.0181 0.1233 0.1233
Trypanosoma cruzi PAB1-binding protein , putative 0.016 0.1067 1
Brugia malayi TAR-binding protein 0.0338 0.2507 0.2507
Brugia malayi hypothetical protein 0.0166 0.1115 0.1115
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.1261 1 1
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0054 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0067 0.0307 0.0307
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.0544 0.0544
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0054 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0067 0.0307 0.0307
Giardia lamblia Kinase, PLK 0.0096 0.0544 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0067 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.021 0.1475 0.1475
Schistosoma mansoni GTP-binding protein alpha subunit 0.0054 0.0206 0.0206
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0054 0.0206 0.0206
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0054 0.0206 0.1385
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0054 0.0206 0.1385
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0054 0.0206 0.0206
Brugia malayi hypothetical protein 0.0054 0.0206 0.0206
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0054 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0181 0.1233 0.1233
Loa Loa (eye worm) RNA binding protein 0.0338 0.2507 0.2507
Schistosoma mansoni tar DNA-binding protein 0.0338 0.2507 0.2507
Schistosoma mansoni hypothetical protein 0.0067 0.0307 0.0307
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0054 0.0206 0.0206
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0585 0.4519 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.021 0.1475 0.1475
Loa Loa (eye worm) transcription factor SMAD2 0.0375 0.2809 0.2809
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0054 0.0206 0.0206
Schistosoma mansoni hypothetical protein 0.0072 0.035 0.035
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0067 0.0307 0.0307
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.1261 1 1
Echinococcus granulosus neuropeptide receptor 0.0108 0.0642 0.0642
Schistosoma mansoni hypothetical protein 0.0144 0.0934 0.0934

Activities

No activities found for this compound.

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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