Detailed information for compound 942933

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.491 | Formula: C20H31N5O4
  • H donors: 1 H acceptors: 4 LogP: 1.28 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC[C@H]1C(=O)Nc1noc(c1)C(C)(C)C)N1CCN(CC1)C(=O)C
  • InChi: 1S/C20H31N5O4/c1-14(26)23-9-11-24(12-10-23)19(28)25-8-6-5-7-15(25)18(27)21-17-13-16(29-22-17)20(2,3)4/h13,15H,5-12H2,1-4H3,(H,21,22,27)/t15-/m0/s1
  • InChiKey: CDGWVADVWKHVNY-HNNXBMFYSA-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 cannabinoid receptor 2 (macrophage) 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0111 0.0039 0.0033
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.5842 1 1
Loa Loa (eye worm) calcium channel 0.0318 0.0399 0.0546
Schistosoma mansoni voltage-gated cation channel 0.0318 0.0399 0.0917
Brugia malayi Matrixin family protein 0.1398 0.2277 0.2828
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0098 0.0017 0.0061
Brugia malayi Matrixin family protein 0.1398 0.2277 0.2828
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0111 0.0039 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.118 0.1898 0.499
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0098 0.0017 0.0061
Brugia malayi Matrixin family protein 0.4138 0.704 1
Loa Loa (eye worm) matrixin family protein 0.3101 0.5237 0.7434
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0111 0.0039 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0111 0.0039 1
Loa Loa (eye worm) hypothetical protein 0.1398 0.2277 0.3219
Schistosoma mansoni hypothetical protein 0.1898 0.3145 0.8378
Brugia malayi Matrixin family protein 0.1398 0.2277 0.2828
Brugia malayi Hemopexin family protein 0.1898 0.3145 0.4134
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1703 0.2807 1
Loa Loa (eye worm) hypothetical protein 0.1703 0.2807 0.3973
Mycobacterium tuberculosis Probable oxidoreductase 0.0098 0.0017 0.0061
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0318 0.0399 0.0917
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1703 0.2807 0.3625
Onchocerca volvulus Matrix metalloproteinase homolog 0.3101 0.5237 0.669
Onchocerca volvulus Matrilysin homolog 0.3944 0.6702 1
Loa Loa (eye worm) matrixin family protein 0.4138 0.704 1
Loa Loa (eye worm) hypothetical protein 0.2241 0.3741 0.5304
Mycobacterium ulcerans hydrolase 0.1703 0.2807 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0318 0.0399 0.0362
Loa Loa (eye worm) voltage-dependent calcium channel 0.0111 0.0039 0.0033
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.2241 0.3741 1
Echinococcus granulosus voltage dependent calcium channel 0.0318 0.0399 0.0362
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0318 0.0399 0.0362
Loa Loa (eye worm) hypothetical protein 0.1398 0.2277 0.3219
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0318 0.0399 0.0362
Mycobacterium leprae PROBABLE HYDROLASE 0.1703 0.2807 1
Onchocerca volvulus 0.1898 0.3145 0.1961
Loa Loa (eye worm) hypothetical protein 0.0318 0.0399 0.0546
Loa Loa (eye worm) matrix metalloproteinase 0.1398 0.2277 0.3219
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0098 0.0017 0.0061
Brugia malayi Matrixin family protein 0.1398 0.2277 0.2828
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0318 0.0399 0.0917

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 416 nM Agonist activity at human recombinant CB2 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins ChEMBL. 25575658
EC50 (functional) > 20000 nM Agonist activity at human recombinant CB1 receptor expressing CHO cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins ChEMBL. 25575658
T1/2 (ADMET) > 120 min Half life in human liver microsomes at 1 uM in presence of NADPH by LC-MS/MS method ChEMBL. 25575658

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.