Detailed information for compound 936382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1313.75 | Formula: C68H120N12O13
  • H donors: 5 H acceptors: 12 LogP: 7.32 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](CN2CC3CCC(C2)O3)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
  • InChi: 1S/C68H120N12O13/c1-25-27-28-42(13)57(81)56-61(85)71-49(26-2)64(88)73(18)46(17)63(87)78(23)55(43(14)34-80-35-47-29-30-48(36-80)93-47)60(84)72-53(40(9)10)67(91)74(19)50(31-37(3)4)59(83)69-44(15)58(82)70-45(16)62(86)75(20)51(32-38(5)6)65(89)76(21)52(33-39(7)8)66(90)77(22)54(41(11)12)68(92)79(56)24/h25,27,37-57,81H,26,28-36H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t42-,43-,44+,45-,46-,47?,48?,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1
  • InChiKey: PYFZTPSOXCTLKR-ZFLRWPENSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylprolyl isomerase A (cyclophilin A)-like 4C Starlite/ChEMBL References
Homo sapiens solute carrier organic anion transporter family, member 1B1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi sodium-independent organic anion transporter family protein solute carrier organic anion transporter family, member 1B1 691 aa 634 aa 27.3 %
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase peptidylprolyl isomerase A (cyclophilin A)-like 4C 164 aa 171 aa 46.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0042 0.2501 0.2378
Schistosoma mansoni organic anion transporter 0.0034 0.1898 0.2951
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.002 0.0894 0.0744
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0669 0.0516
Brugia malayi hypothetical protein 0.0029 0.1529 0.139
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0776 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0611 0.2941
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0776 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.1206 0.581
Schistosoma mansoni hypothetical protein 0.0042 0.2501 0.3977
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0611 0.2941
Loa Loa (eye worm) hypothetical protein 0.0023 0.112 0.0975
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0669 0.0516
Echinococcus multilocularis muscleblind protein 0.0145 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0669 0.0516
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.2076 1
Toxoplasma gondii protease inhibitor PI2 0.0023 0.112 0.3357
Schistosoma mansoni follistatin 0.0023 0.112 0.163
Brugia malayi latrophilin 2 splice variant baaae 0.0091 0.6045 0.598
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1315 0.6337
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Brugia malayi hypothetical protein 0.0034 0.1898 0.1765
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.2076 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.112 0.0975
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0776 0.0625
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0042 0.2501 0.2378
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.1206 0.581
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.1091 0.0944
Onchocerca volvulus Putative organic anion transporter 0.0034 0.1898 0.7068
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0008 0.0052 0.0251
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0034 0.1898 0.1765
Toxoplasma gondii LsmAD domain-containing protein 0.0044 0.2672 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0108 0.729 0.7245
Trypanosoma cruzi MFS transporter, putative 0.0034 0.1898 0.6134
Echinococcus granulosus Solute carrier organic anion transporter family 0.0034 0.1898 0.1765
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0611 0.2941
Plasmodium vivax ataxin-2 like protein, putative 0.0044 0.2672 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0776 0.0534
Schistosoma mansoni ap endonuclease 0.0018 0.0776 0.1045
Mycobacterium ulcerans thioesterase 0.002 0.0913 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.1315 0.6337
Brugia malayi secreted modular calcium-binding protein 1 0.0023 0.112 0.0975
Brugia malayi prostaglandin transporter 0.0034 0.1898 0.1765
Echinococcus multilocularis expressed protein 0.0023 0.112 0.0975
Brugia malayi hypothetical protein 0.0044 0.2672 0.2552
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0669 0.0516
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.1315 0.6337
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0776 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0034 0.1898 0.1765
Echinococcus multilocularis agrin 0.0023 0.112 0.0975
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.1206 0.581
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0776 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1206 0.581
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0669 0.0516
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0019 0.0863 0.4155
Loa Loa (eye worm) hypothetical protein 0.0023 0.112 0.0975
Plasmodium falciparum ataxin-2 like protein, putative 0.0044 0.2672 1
Schistosoma mansoni hypothetical protein 0.002 0.0894 0.1244
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0669 0.1425
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0776 0.5
Schistosoma mansoni hypothetical protein 0.0042 0.2501 0.3977
Leishmania major hypothetical protein, conserved 0.0044 0.2672 1
Echinococcus multilocularis follistatin 0.0023 0.112 0.0975
Loa Loa (eye worm) transcription factor SMAD2 0.0108 0.729 0.7245
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0042 0.2501 0.2378
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0776 0.0534
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0159 0.0765
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0034 0.1898 0.1765
Toxoplasma gondii exonuclease III APE 0.0018 0.0776 0.1883
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.1315 0.6337
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.112 0.0975
Loa Loa (eye worm) hypothetical protein 0.0091 0.6045 0.598
Loa Loa (eye worm) hypothetical protein 0.0133 0.9099 0.9084
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1315 0.6337
Onchocerca volvulus 0.0042 0.2508 0.9555
Loa Loa (eye worm) hypothetical protein 0.0044 0.2672 0.2552
Onchocerca volvulus 0.0023 0.112 0.3904
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0776 0.3739
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1091 0.0944
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0669 0.1425
Echinococcus multilocularis muscleblind protein 1 0.0145 1 1
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0023 0.112 0.3357
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.1206 0.1062
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1206 0.581
Echinococcus granulosus follistatin 0.0023 0.112 0.0975
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.002 0.0894 0.0744
Loa Loa (eye worm) hypothetical protein 0.0023 0.112 0.0975
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0019 0.0863 0.4155
Loa Loa (eye worm) kazal-type serine protease inhibitor domain-containing protein 0.0023 0.112 0.0975
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0776 0.0625
Schistosoma mansoni hypothetical protein 0.0091 0.6045 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1206 0.581
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0023 0.112 0.3357
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0042 0.2501 0.2378
Loa Loa (eye worm) hypothetical protein 0.0023 0.112 0.0975
Onchocerca volvulus 0.0034 0.1898 0.7068
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1315 0.6337
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0776 0.3739
Toxoplasma gondii transporter, major facilitator family protein 0.0034 0.1898 0.6685
Brugia malayi Latrophilin receptor protein 2 0.0042 0.2501 0.2378
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.1315 0.6337
Brugia malayi SPARC precursor 0.0023 0.112 0.0975
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0913 0.4398
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0669 0.0516
Onchocerca volvulus 0.0034 0.1898 0.7068
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.1206 0.581
Onchocerca volvulus Putative organic anion transporter 0.0034 0.1898 0.7068
Onchocerca volvulus 0.0023 0.1091 0.3783
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0447 0.2155
Trypanosoma brucei PAB1-binding protein , putative 0.0044 0.2672 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0776 0.5
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0034 0.1898 0.1765
Schistosoma mansoni organic anion transporter 0.0034 0.1898 0.2951
Mycobacterium ulcerans polyketide synthase 0.0024 0.1206 0.581
Schistosoma mansoni agrin 0.0023 0.112 0.163
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0669 0.3224
Echinococcus multilocularis GPCR, family 2 0.0042 0.2501 0.2378
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0776 0.0534
Brugia malayi MH2 domain containing protein 0.0108 0.729 0.7245
Onchocerca volvulus 0.0034 0.1898 0.7068
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0776 0.0625
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.2076 1
Onchocerca volvulus 0.0034 0.1898 0.7068
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0588 0.1079
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0133 0.9099 0.9084
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0776 0.0534
Schistosoma mansoni ap endonuclease 0.0018 0.0776 0.1045
Echinococcus granulosus muscleblind protein 0.0145 1 1
Onchocerca volvulus 0.0034 0.1898 0.7068
Brugia malayi sodium-independent organic anion transporter family protein 0.0034 0.1898 0.1765
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0776 0.0625
Brugia malayi sodium-independent organic anion transporter family protein 0.0034 0.1898 0.1765
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.0699 0.1554
Schistosoma mansoni hypothetical protein 0.0042 0.2501 0.3977
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.2618 1
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.112 0.0975
Loa Loa (eye worm) hypothetical protein 0.0042 0.2501 0.2378
Brugia malayi hypothetical protein 0.0034 0.1898 0.1765
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0256 0.0096
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Brugia malayi Kazal-type serine protease inhibitor domain containing protein 0.0023 0.112 0.0975
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0042 0.2501 0.2378
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.1206 0.581
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0133 0.9099 0.9084
Schistosoma mansoni hypothetical protein 0.0042 0.2501 0.3977
Echinococcus granulosus agrin 0.0023 0.112 0.0975
Brugia malayi sodium-independent organic anion transporter family protein 0.0034 0.1898 0.1765
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0669 0.0516
Trypanosoma cruzi PAB1-binding protein , putative 0.0044 0.2672 1
Onchocerca volvulus Putative organic anion transporter 0.0034 0.1898 0.7068
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.1152 0.5551
Trypanosoma cruzi PAB1-binding protein , putative 0.0044 0.2672 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0669 0.0863
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0886 0.4267
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.1315 0.4192
Loa Loa (eye worm) hypothetical protein 0.0034 0.1898 0.1765
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0669 0.0516
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.1315 0.6337
Loa Loa (eye worm) agrin synaptic family protein 0.0023 0.112 0.0975
Plasmodium falciparum ataxin-2 like protein, putative 0.0044 0.2672 1
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0023 0.112 0.3357
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.2781 0.2662
Echinococcus granulosus GPCR family 2 0.0042 0.2501 0.2378
Brugia malayi isocitrate dehydrogenase 0.0017 0.0669 0.0516
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0776 0.0534
Mycobacterium ulcerans thioesterase TesA 0.002 0.0913 0.4398
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.1091 0.5254
Loa Loa (eye worm) fatty acid synthase 0.0024 0.1183 0.1038
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0913 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.1152 0.5551
Loa Loa (eye worm) hypothetical protein 0.0041 0.2402 0.2277
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.1206 0.581
Loa Loa (eye worm) hypothetical protein 0.0014 0.0433 0.0276
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.0711 0.3424
Toxoplasma gondii Kazal-type serine protease inhibitor domain-containing protein 0.0023 0.112 0.3357
Loa Loa (eye worm) latrophilin receptor protein 2 0.0042 0.2501 0.2378
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.2076 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0019 0.0863 0.4155
Brugia malayi Calcitonin receptor-like protein seb-1 0.0133 0.9099 0.9084
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0776 0.0534
Mycobacterium ulcerans polyketide synthase 0.0026 0.1315 0.6337

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 1.8 uM Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescein-cAMP substrate by fluorescent photometry ChEMBL. 25310383
Kd (binding) = 2.5 nM Binding affinity to human cyclophilin A by surface plasmon resonance method ChEMBL. 25310383

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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