Detailed information for compound 1697043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1021.86 | Formula: C35H58N7O20P3S
  • H donors: 10 H acceptors: 17 LogP: -2.93 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCC[C@H]1OC(=O)C([C@@H]1C(=O)O)CSCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1nncc2N)O)O)(C)C)O
  • InChi: 1S/C35H58N7O20P3S/c1-4-5-6-7-8-9-10-22-25(33(47)48)20(34(49)60-22)17-66-14-13-37-24(43)11-12-38-31(46)29(45)35(2,3)18-58-65(55,56)62-64(53,54)57-16-23-28(61-63(50,51)52)27(44)32(59-23)42-19-39-26-21(36)15-40-41-30(26)42/h15,19-20,22-23,25,27-29,32,44-45H,4-14,16-18H2,1-3H3,(H2,36,41)(H,37,43)(H,38,46)(H,47,48)(H,53,54)(H,55,56)(H2,50,51,52)/t20?,22-,23-,25+,27-,28-,29+,32-/m1/s1
  • InChiKey: KJCWZYMTALPXIS-UWDQSFQDSA-N  

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 carnitine palmitoyltransferase 1A (liver) Starlite/ChEMBL References
Homo sapiens carnitine palmitoyltransferase 1B (muscle) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative Get druggable targets OG5_129191 All targets in OG5_129191
Brugia malayi Choline/Carnitine o-acyltransferase family protein Get druggable targets OG5_129191 All targets in OG5_129191
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129191 All targets in OG5_129191
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania infantum choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania major choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania braziliensis choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania mexicana choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver Get druggable targets OG5_129191 All targets in OG5_129191
Leishmania donovani choline/Carnitine o-acyltransferase-like protein Get druggable targets OG5_129191 All targets in OG5_129191
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative Get druggable targets OG5_129191 All targets in OG5_129191

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative carnitine palmitoyltransferase 1B (muscle) 738 aa 617 aa 28.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0035 0.0076 0.0094
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.1103 0.135
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0143 0.5
Loa Loa (eye worm) intermediate filament protein 0.003 0.0007 0.0009
Echinococcus granulosus choline O acetyltransferase 0.0039 0.0143 0.0135
Echinococcus multilocularis GPCR, family 2 0.0035 0.0076 0.0069
Onchocerca volvulus 0.0039 0.0143 1
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0069
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0039 0.0143 0.0166
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.1103 0.1342
Schistosoma mansoni choline o-acyltransferase 0.0039 0.0143 0.0135
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0076 0.0094
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0039 0.0143 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0007 0.0009
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0215 0.2554 0.2549
Loa Loa (eye worm) choline O-acetyltransferase 0.0039 0.0143 0.0175
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0076 0.0085
Onchocerca volvulus 0.0039 0.0143 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0039 0.0143 0.0166
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0076 0.0069
Onchocerca volvulus 0.0039 0.0143 1
Schistosoma mansoni hypothetical protein 0.0075 0.0628 0.0621
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0215 0.2554 1
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0628 0.076
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0076 0.0085
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.1103 0.1342
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0076 0.0069
Brugia malayi Choline O-acetyltransferase 0.0039 0.0143 0.0166
Loa Loa (eye worm) hypothetical protein 0.0075 0.0628 0.0769
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0215 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.0624 0.8173 1
Echinococcus multilocularis microtubule associated protein 2 0.0757 1 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0215 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0007 0.0009
Schistosoma mansoni microtubule-associated protein tau 0.0757 1 1
Schistosoma mansoni choline o-acyltransferase 0.0039 0.0143 0.0135
Brugia malayi Choline O-acetyltransferase 0.0039 0.0143 0.0166
Loa Loa (eye worm) hypothetical protein 0.0039 0.0143 0.0175
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0076 0.0069
Onchocerca volvulus 0.0039 0.0143 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0076 0.0069
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0039 0.0143 0.0175
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0039 0.0143 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0069
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0039 0.0143 0.0135
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0624 0.8173 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0039 0.0143 0.0135
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0069
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0039 0.0143 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0215 0.2554 0.2549
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0039 0.0143 0.5
Echinococcus multilocularis choline O acetyltransferase 0.0039 0.0143 0.0135
Schistosoma mansoni hypothetical protein 0.0035 0.0076 0.0069
Loa Loa (eye worm) hypothetical protein 0.0109 0.1103 0.135
Echinococcus granulosus GPCR family 2 0.0035 0.0076 0.0069
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0039 0.0143 0.0175

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.24 uM Inhibition of CPT1A ChEMBL. 21504156
IC50 (binding) = 0.36 uM Inhibition of CPT1B ChEMBL. 21504156

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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