Detailed information for compound 1006783

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.409 | Formula: C29H22Cl2FN3
  • H donors: 0 H acceptors: 3 LogP: 8.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)c1nc(nc2c1cc(c1ccc(cc1)Cl)c(n2)c1ccccc1Cl)C(C)(C)C
  • InChi: 1S/C29H22Cl2FN3/c1-29(2,3)28-34-25(18-10-14-20(32)15-11-18)23-16-22(17-8-12-19(30)13-9-17)26(33-27(23)35-28)21-6-4-5-7-24(21)31/h4-16H,1-3H3
  • InChiKey: DGBMTWHOODPTEF-UHFFFAOYSA-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 cannabinoid receptor 1 (brain) Starlite/ChEMBL References
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 0.0018 0.0241 0.0434
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.4539 0.3871
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0447 0.0424
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0172 0.5562 1
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0172 0.5562 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0447 0.0804
Leishmania major macrophage migration inhibitory factor-like protein 0.0172 0.5562 0.5355
Brugia malayi Bm-MIF-1, identical 0.0172 0.5562 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1808 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0868 0.4803
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0172 0.5562 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0899 0.1617
Echinococcus granulosus tar DNA binding protein 0.0063 0.1808 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0241 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1808 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0241 0.0068
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0073 0.2162 0.3888
Brugia malayi hypothetical protein 0.0036 0.0868 0.1561
Brugia malayi TAR-binding protein 0.0063 0.1808 0.325
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1808 0.325
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.4539 0.3871
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0447 0.0424
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1808 0.325
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0899 0.1617
Schistosoma mansoni hypothetical protein 0.0036 0.0868 0.4803
Brugia malayi RNA binding protein 0.0063 0.1808 0.325
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1016 0.5619
Onchocerca volvulus 0.0024 0.0447 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0868 0.0823
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1808 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0447 0.0489
Leishmania major macrophage migration inhibitory factor-like protein 0.0172 0.5562 0.5355
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.141 0.0358
Loa Loa (eye worm) hypothetical protein 0.0024 0.0447 0.0804
Loa Loa (eye worm) hypothetical protein 0.0018 0.0241 0.0434
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0172 0.5562 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0447 0.0424
Loa Loa (eye worm) hypothetical protein 0.0018 0.0241 0.0434
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0447 0.0804
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.4539 0.4284
Giardia lamblia Macrophage migration inhibitory factor 0.0172 0.5562 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.03 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0447 0.0804
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0447 0.0424
Loa Loa (eye worm) hypothetical protein 0.0018 0.0241 0.0434
Entamoeba histolytica hypothetical protein 0.0036 0.0868 0.0823
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.5094 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0447 0.0424
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0447 0.0489
Schistosoma mansoni voltage-gated potassium channel 0.004 0.1016 0.5619
Loa Loa (eye worm) hypothetical protein 0.0032 0.0732 0.1316
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0447 0.0424
Plasmodium falciparum macrophage migration inhibitory factor 0.0172 0.5562 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0447 0.0804
Loa Loa (eye worm) hypothetical protein 0.0018 0.0241 0.0434
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1808 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0447 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.5562 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0447 0.0804
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0447 0.0424
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1808 1
Mycobacterium ulcerans hypothetical protein 0.0158 0.5094 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.1808 0.325
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1808 0.325
Entamoeba histolytica hypothetical protein 0.0036 0.0868 0.0823
Mycobacterium ulcerans hypothetical protein 0.0024 0.0447 0.0424
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0868 0.4803
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0899 0.4975
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0447 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0868 0.0823
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0073 0.2162 0.3888
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1808 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0899 0.4975
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0868 0.4803
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0172 0.5562 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.63 nM Inverse agonist activity at human cannabinoid CB1R expressed in CHO cells assessed as effect on cAMP accumulation ChEMBL. 19328684
IC50 (binding) = 9833 nM Binding affinity to human cannabinoid CB2R expressed in CHO cells ChEMBL. 19328684

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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