Detailed information for compound 312159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.433 | Formula: C21H24FN3O2
  • H donors: 2 H acceptors: 2 LogP: 3.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NN1CCCCC1Cc1ccc(cc1)F)Nc1cccc(c1)C(=O)C
  • InChi: 1S/C21H24FN3O2/c1-15(26)17-5-4-6-19(14-17)23-21(27)24-25-12-3-2-7-20(25)13-16-8-10-18(22)11-9-16/h4-6,8-11,14,20H,2-3,7,12-13H2,1H3,(H2,23,24,27)
  • InChiKey: SOEZEWJTMGDYDZ-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 chemokine (C-C motif) receptor 3 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
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0034 0.0103
Onchocerca volvulus Glycogen phosphorylase homolog 0.0552 0.8065 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.001 0.001
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.1536 0.4588
Plasmodium vivax glutathione reductase, putative 0.0047 0.0459 1
Echinococcus multilocularis survival motor neuron protein 1 0.0246 0.3464 0.3464
Onchocerca volvulus 0.005 0.0513 0.0484
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.1536 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0304 0.0377
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0019 0.0058
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.1358 0.8731
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0128 0.0159
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0558 0.068
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.1358 0.4055
Loa Loa (eye worm) hypothetical protein 0.0025 0.0128 0.0147
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0128 0.0384
Brugia malayi MH2 domain containing protein 0.0128 0.1675 0.2077
Plasmodium falciparum glutathione reductase 0.0047 0.0459 1
Schistosoma mansoni glycogen phosphorylase 0.0552 0.8065 0.8065
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0128 0.0159
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.003
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0128 0.0384
Trichomonas vaginalis glycogen phosphorylase, putative 0.0552 0.8065 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0239 0.3349 0.4058
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.003
Loa Loa (eye worm) glycogen phosphorylase 0.0552 0.8065 1
Schistosoma mansoni hypothetical protein 0.0017 0.001 0.001
Plasmodium falciparum thioredoxin reductase 0.0047 0.0459 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.1675 0.2067
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.1358 0.4055
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.1536 0.4588
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0459 0.137
Schistosoma mansoni hypothetical protein 0.0352 0.5054 0.5054
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.001 0.0013
Treponema pallidum NADH oxidase 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.3464 0.4288
Loa Loa (eye worm) hypothetical protein 0.0025 0.0128 0.0147
Schistosoma mansoni hypothetical protein 0.005 0.0513 0.0513
Schistosoma mansoni glycogen phosphorylase 0.0239 0.3349 0.3349
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.001 0.001
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0513 0.0636
Brugia malayi hypothetical protein 0.0246 0.3464 0.4295
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0019 0.0058
Schistosoma mansoni hypothetical protein 0.0352 0.5054 0.5054
Schistosoma mansoni microtubule-associated protein tau 0.0681 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0034 0.0752
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0239 0.3349 1
Schistosoma mansoni hypothetical protein 0.0017 0.001 0.001
Loa Loa (eye worm) glutathione reductase 0.0047 0.0459 0.0557
Leishmania major trypanothione reductase 0.0047 0.0459 1
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0459 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.003
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0459 1
Schistosoma mansoni hypothetical protein 0.0017 0.001 0.001
Echinococcus granulosus glycogen phosphorylase 0.0552 0.8065 0.8065
Echinococcus granulosus GPCR family 2 0.0017 0.001 0.001
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.1358 0.4055
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Trypanosoma brucei trypanothione reductase 0.0047 0.0459 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.003
Chlamydia trachomatis glycogen phosphorylase 0.0552 0.8065 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0239 0.3349 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0128 0.0159
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0128 0.0384
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0128 0.0384
Echinococcus multilocularis microtubule associated protein 2 0.0681 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.1358 0.4055
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0128 0.0384
Echinococcus granulosus geminin 0.0352 0.5054 0.5054
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0558 0.0692
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.1675 0.2067
Loa Loa (eye worm) hypothetical protein 0.0018 0.0034 0.003
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0034 0.0752
Echinococcus granulosus survival motor neuron protein 1 0.0246 0.3464 0.3464
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0128 0.28
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0558 0.0692
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0459 0.0557
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.001 0.001
Entamoeba histolytica glycogen phosphorylase, putative 0.0552 0.8065 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0304 0.0365
Loa Loa (eye worm) hypothetical protein 0.0025 0.0128 0.0147
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.1536 0.4588
Schistosoma mansoni hypothetical protein 0.0017 0.001 0.001
Toxoplasma gondii thioredoxin reductase 0.0047 0.0459 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0239 0.3349 0.4058
Loa Loa (eye worm) hypothetical protein 0.0053 0.0558 0.068
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0128 0.28
Echinococcus multilocularis glycogen phosphorylase 0.0552 0.8065 0.8065
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0128 0.0384
Brugia malayi Thioredoxin reductase 0.0047 0.0459 0.0569
Brugia malayi Latrophilin receptor protein 2 0.0017 0.001 0.0013
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0128 0.28
Schistosoma mansoni survival motor neuron protein 0.005 0.0513 0.0513
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.001 0.001
Trichomonas vaginalis glycogen phosphorylase, putative 0.0552 0.8065 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.0128 0.0384
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.001 0.001
Echinococcus multilocularis Glycosyl transferase, family 35 0.0552 0.8065 0.8065
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0128 0.0384
Entamoeba histolytica glycogen phosphorylase, putative 0.0552 0.8065 1
Schistosoma mansoni hypothetical protein 0.0036 0.0304 0.0304
Mycobacterium tuberculosis Probable reductase 0.0106 0.1358 0.4055
Echinococcus granulosus glycogen phosphorylase 0.0552 0.8065 0.8065
Giardia lamblia Glycogen phosphorylase 0.0552 0.8065 1
Brugia malayi glutathione reductase 0.0047 0.0459 0.0569
Echinococcus multilocularis glycogen phosphorylase 0.0552 0.8065 0.8065
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0019 0.0058
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0019 0.0058
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0128 0.0384
Entamoeba histolytica glycogen phosphorylase, putative 0.0239 0.3349 0.4058
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0459 0.0459
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.1358 0.4055
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0459 0.0459
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0128 0.0384
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Brugia malayi carbohydrate phosphorylase 0.0552 0.8065 1
Schistosoma mansoni glycogen phosphorylase 0.0552 0.8065 0.8065
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0034 0.0043
Echinococcus multilocularis geminin 0.0352 0.5054 0.5054
Echinococcus granulosus Glycosyl transferase family 35 0.0552 0.8065 0.8065
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0034 0.0103

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.6 nM Inhibition of [125I]-eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15771462
IC50 (binding) = 2.6 nM Inhibition of [125I]-eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells ChEMBL. 15771462
IC50 (functional) = 71 nM Inhibition of eotaxin-induced chemotaxis of human eosinophils ChEMBL. 15771462
IC50 (functional) = 71 nM Inhibition of eotaxin-induced chemotaxis of human eosinophils ChEMBL. 15771462
Ki (binding) = 0 nM Inhibitory constant for Dopamine receptor D2 ChEMBL. 15771462
Ki (binding) = 11 nM Inhibitory constant for 5-hydroxytryptamine 2A receptor ChEMBL. 15771462
Ki (binding) = 284 nM Inhibitory constant for 5-hydroxytryptamine 2C receptor ChEMBL. 15771462

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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