Detailed information for compound 503806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.667 | Formula: C35H31N7O
  • H donors: 3 H acceptors: 4 LogP: 6.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1ccc(cc1)n1c(CCc2c[nH]c3c2cccc3)nnc1[C@@H](c1c[nH]c2c1cccc2)NC(=O)c1ccccn1
  • InChi: 1S/C35H31N7O/c1-2-23-14-17-25(18-15-23)42-32(19-16-24-21-37-29-11-5-3-9-26(24)29)40-41-34(42)33(39-35(43)31-13-7-8-20-36-31)28-22-38-30-12-6-4-10-27(28)30/h3-15,17-18,20-22,33,37-38H,2,16,19H2,1H3,(H,39,43)/t33-/m1/s1
  • InChiKey: WALBKNMFYJIZBI-MGBGTMOVSA-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 growth hormone secretagogue receptor 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
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0179 0.1922 0.8618
Schistosoma mansoni N-myristoyltransferase 0.0205 0.2231 1
Schistosoma mansoni CREB-binding protein 2 0.0104 0.106 0.475
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0205 0.2231 0.5
Mycobacterium ulcerans naphthoate synthase 0.0874 1 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0179 0.1922 0.8258
Trichomonas vaginalis N-myristoyl transferase, putative 0.0135 0.1413 0.6336
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0053 0.0461 0.2067
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0053 0.0461 0.2067
Brugia malayi TAZ zinc finger family protein 0.0104 0.106 0.475
Echinococcus multilocularis CREB binding protein 0.0017 0.0046 0.0207
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0179 0.1922 0.8618
Giardia lamblia CDC72 0.0205 0.2231 0.5
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0104 0.106 0.475
Loa Loa (eye worm) choline O-acetyltransferase 0.0193 0.2087 0.9355
Brugia malayi Choline O-acetyltransferase 0.0193 0.2087 0.9355
Onchocerca volvulus 0.0053 0.0461 0.5
Brugia malayi Choline O-acetyltransferase 0.0193 0.2087 0.9355
Echinococcus multilocularis CREB binding protein 0.0017 0.0046 0.0207
Schistosoma mansoni choline o-acyltransferase 0.0053 0.0461 0.2067
Mycobacterium tuberculosis Naphthoate synthase MenB (dihydroxynaphthoic acid synthetase) (DHNA synthetase) 0.0874 1 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0205 0.2231 1
Trypanosoma brucei N-myristoyl transferase, putative 0.0205 0.2231 1
Echinococcus granulosus CREB binding protein 0.0017 0.0046 0.0207
Onchocerca volvulus 0.0053 0.0461 0.5
Loa Loa (eye worm) CBP-B 0.0072 0.0689 0.309
Brugia malayi N-myristoyltransferase 2 0.0205 0.2231 1
Echinococcus multilocularis CREB binding protein 0.0072 0.0679 0.3043
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0013 0 0.5
Echinococcus granulosus CREB binding protein 0.0104 0.106 0.475
Echinococcus multilocularis CREB binding protein 0.0017 0.0046 0.0207
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0053 0.0461 0.2067
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0013 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0179 0.1922 0.8258
Schistosoma mansoni choline o-acyltransferase 0.0193 0.2087 0.9355
Loa Loa (eye worm) hypothetical protein 0.0049 0.0417 0.1867
Trypanosoma cruzi N-myristoyl transferase, putative 0.0205 0.2231 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0179 0.1922 0.8618
Leishmania major N-myristoyl transferase, putative 0.0205 0.2231 1
Trypanosoma brucei N-myristoyltransferase 0.0205 0.2231 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0205 0.2231 1
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0205 0.2231 1
Echinococcus multilocularis choline O acetyltransferase 0.0193 0.2087 0.9355
Echinococcus granulosus choline O acetyltransferase 0.0193 0.2087 0.9355
Loa Loa (eye worm) N-myristoyltransferase 2 0.0205 0.2231 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0205 0.2231 1
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0205 0.2231 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0053 0.0461 0.2067
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0205 0.2231 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0053 0.0461 0.2067
Echinococcus granulosus CREB binding protein 0.0064 0.0595 0.2668
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0179 0.1922 0.8618
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0053 0.0461 0.2067
Onchocerca volvulus 0.0053 0.0461 0.5
Loa Loa (eye worm) hypothetical protein 0.0193 0.2087 0.9355
Onchocerca volvulus 0.0053 0.0461 0.5
Echinococcus granulosus CREB binding protein 0.0017 0.0046 0.0207
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0179 0.1922 0.8258

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 % Agonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as accumulation of intracellular calcium level at 10 uM relative to ghrelin ChEMBL. 18193826
Activity (functional) = 0 % Agonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as accumulation of intracellular calcium level at 10 uM relative to ghrelin ChEMBL. 18193826
IC50 (binding) = 49 nM Displacement of 125I-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells ChEMBL. 18193826
IC50 (binding) = 49 nM Displacement of 125I-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells ChEMBL. 18193826
Kb (functional) = 129 nM Antagonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as inhibition of ghrelin induced accumulation of intracellular calcium ChEMBL. 18193826
Kb (functional) = 129 nM Antagonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as inhibition of ghrelin induced accumulation of intracellular calcium ChEMBL. 18193826

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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