Detailed information for compound 16509

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.912 | Formula: C22H26ClFN3O2-
  • H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(CCCN1CCN(CC1)c1nccc2c1cc(o2)C)O.[Cl-]
  • InChi: 1S/C22H26FN3O2.ClH/c1-16-15-19-21(28-16)8-9-24-22(19)26-13-11-25(12-14-26)10-2-3-20(27)17-4-6-18(23)7-5-17;/h4-9,15,20,27H,2-3,10-14H2,1H3;1H/p-1
  • InChiKey: ACVXDDWWINLPPK-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi hypothetical protein 0.0025 0.0115 0.1054
Loa Loa (eye worm) hypothetical protein 0.0036 0.0253 0.1211
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0176 0.2069 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0115 0.0076
Echinococcus multilocularis serotonin receptor 0.015 0.1726 0.1724
Loa Loa (eye worm) hypothetical protein 0.0052 0.0461 0.2214
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0253 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0316 0.0737
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0003 0.003
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0379 0.4681 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0052 0.0461 0.0477
Loa Loa (eye worm) hypothetical protein 0.0039 0.0291 0.1395
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0052 0.0461 0.0477
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0253 0.0304
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0253 0.025
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0688 0.8671 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0253 0.2331
Trypanosoma cruzi squalene synthase, putative 0.0566 0.7098 0.8176
Brugia malayi AMP-binding enzyme family protein 0.0052 0.0461 0.4237
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0379 0.4681 0.5337
Loa Loa (eye worm) hypothetical protein 0.0176 0.2069 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0253 0.0237
Mycobacterium ulcerans hypothetical protein 0.0036 0.0253 0.0237
Onchocerca volvulus 0.0052 0.0461 0.1141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0461 0.4244
Leishmania major 4-coumarate:coa ligase-like protein 0.0052 0.0461 0.0477
Mycobacterium leprae Probable lipase LipE 0.0036 0.0253 0.4964
Brugia malayi Cytochrome P450 family protein 0.002 0.0049 0.0452
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0316 0.0737
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0253 0.0237
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0253 0.059
Loa Loa (eye worm) hypothetical protein 0.0039 0.0291 0.1395
Loa Loa (eye worm) hypothetical protein 0.0052 0.0461 0.2214
Brugia malayi hypothetical protein 0.0041 0.0316 0.2904
Schistosoma mansoni hypothetical protein 0.002 0.0049 0.0108
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0379 0.4681 0.5372
Leishmania major hypothetical protein, conserved 0.0025 0.0115 0.0076
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0253 0.5
Trypanosoma cruzi cytochrome P450, putative 0.003 0.0177 0.0148
Brugia malayi beta-lactamase family protein 0.0036 0.0253 0.2331
Echinococcus granulosus geminin 0.0345 0.4244 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0253 0.5
Schistosoma mansoni cytochrome P450 0.002 0.0049 0.0108
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0253 0.0237
Loa Loa (eye worm) hypothetical protein 0.0052 0.0461 0.2214
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0688 0.8671 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0264 0.0249
Loa Loa (eye worm) hypothetical protein 0.0036 0.0253 0.1211
Schistosoma mansoni hypothetical protein 0.0345 0.4244 1
Plasmodium falciparum acyl-CoA synthetase 0.0039 0.0291 0.0387
Brugia malayi Cytochrome P450 family protein 0.003 0.0177 0.1627
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0379 0.4681 0.5372
Loa Loa (eye worm) hypothetical protein 0.0036 0.0253 0.1211
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0177 0.084
Schistosoma mansoni eyes absent homolog 0.01 0.1087 0.2556
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0176 0.2069 0.2342
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.2744 0.3126
Mycobacterium ulcerans acyl-CoA synthetase 0.0052 0.0461 0.0477
Trypanosoma brucei cytochrome P450, putative 0.003 0.0177 0.0073
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0052 0.0461 0.0477
Loa Loa (eye worm) CYP4Cod1 0.003 0.0177 0.084
Loa Loa (eye worm) hypothetical protein 0.0036 0.0253 0.1211
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0379 0.4681 1
Brugia malayi beta-lactamase 0.0036 0.0253 0.2331
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0379 0.4681 1
Trypanosoma cruzi squalene synthase, putative 0.0566 0.7098 0.8176
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0039 0.0291 0.0281
Loa Loa (eye worm) hypothetical protein 0.015 0.1726 0.8343
Loa Loa (eye worm) cytochrome P450 family protein 0.002 0.0049 0.0222
Mycobacterium ulcerans acyl-CoA synthetase 0.0052 0.0461 0.0477
Loa Loa (eye worm) hypothetical protein 0.0039 0.0291 0.1395
Loa Loa (eye worm) beta-lactamase 0.0036 0.0253 0.1211
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0253 0.0237
Mycobacterium tuberculosis Conserved protein 0.0036 0.0253 0.0237
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0253 0.4964
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0688 0.8671 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0253 0.0237
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0461 0.2218
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0253 0.059
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0253 0.0237
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0688 0.8671 1
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0379 0.4681 0.5372
Leishmania major hypothetical protein, conserved 0.0036 0.0253 0.0237
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0052 0.0461 0.0477
Trypanosoma cruzi cytochrome P450, putative 0.003 0.0177 0.0148
Loa Loa (eye worm) hypothetical protein 0.0035 0.0249 0.1191
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0253 0.0237
Echinococcus multilocularis geminin 0.0345 0.4244 0.4242
Entamoeba histolytica acyl-CoA synthetase, putative 0.0052 0.0461 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0253 0.0237
Mycobacterium ulcerans hypothetical protein 0.0052 0.0461 0.0477
Loa Loa (eye worm) hypothetical protein 0.0039 0.0291 0.1395
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0052 0.0461 0.0477
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0253 0.0237
Loa Loa (eye worm) hypothetical protein 0.01 0.1087 0.5247
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0253 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0264 0.0249
Trypanosoma cruzi phytoene synthase, putative 0.0176 0.2069 0.2342
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0253 0.059
Mycobacterium ulcerans beta-lactamase 0.0036 0.0253 0.0237
Mycobacterium ulcerans acyl-CoA synthetase 0.0052 0.0461 0.0477
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0115 0.0076
Loa Loa (eye worm) hypothetical protein 0.0039 0.0291 0.1395
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0052 0.0461 0.0477
Loa Loa (eye worm) cytochrome P450 0.002 0.0049 0.0222
Brugia malayi AMP-binding enzyme family protein 0.0052 0.0461 0.4237
Entamoeba histolytica acyl-CoA synthetase, putative 0.0052 0.0461 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0253 0.0237
Trichomonas vaginalis esterase, putative 0.0036 0.0253 0.5
Echinococcus granulosus cytochrome P450 2K1 0.002 0.0049 0.0108
Echinococcus multilocularis serotonin receptor 0.015 0.1726 0.1724
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0177 0.084
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0379 0.4681 1
Leishmania major cytochrome p450-like protein 0.003 0.0177 0.0148
Brugia malayi AMP-binding enzyme family protein 0.0052 0.0461 0.4237
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0052 0.0461 0.0477
Loa Loa (eye worm) hypothetical protein 0.015 0.1726 0.8343
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0052 0.0461 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0461 0.2218
Echinococcus granulosus Squalene phytoene synthase 0.0176 0.2069 0.487
Schistosoma mansoni hypothetical protein 0.0345 0.4244 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0253 0.0162
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0688 0.8671 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0316 0.0312
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0316 0.0737
Brugia malayi Cytochrome P450 family protein 0.002 0.0049 0.0452
Leishmania major squalene synthase, putative 0.0566 0.7098 0.8176
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0115 0.0141
Loa Loa (eye worm) hypothetical protein 0.0025 0.0115 0.0539
Mycobacterium ulcerans phytoene synthase, CrtB 0.0176 0.2069 0.2342
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0052 0.0461 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0253 0.0237
Leishmania major hypothetical protein, conserved 0.0176 0.2069 0.2342
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0461 0.4244
Toxoplasma gondii ABC1 family protein 0.0036 0.0253 0.0441
Echinococcus multilocularis Squalene phytoene synthase 0.0176 0.2069 0.2066
Leishmania major 4-coumarate:coa ligase-like protein 0.0052 0.0461 0.0477
Trypanosoma brucei squalene synthase, putative 0.0566 0.7098 0.8162
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0264 0.0249
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.1726 0.4063
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0253 0.0237
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0379 0.4681 1
Brugia malayi beta-lactamase family protein 0.0036 0.0253 0.2331
Echinococcus multilocularis 0.002 0.0049 0.0046
Schistosoma mansoni hypothetical protein 0.0176 0.2069 0.487
Brugia malayi Cytochrome P450 family protein 0.003 0.0177 0.1627
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0253 0.0237
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0379 0.4681 0.5337
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0249 0.2294
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0039 0.0291 0.0281
Entamoeba histolytica acyl-coA synthetase, putative 0.0052 0.0461 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0039 0.0291 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0003 0.003
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0253 0.0237
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.1726 0.4063
Loa Loa (eye worm) hypothetical protein 0.01 0.1087 0.5247
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0253 0.1211
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0264 0.0249
Schistosoma mansoni hypothetical protein 0.0035 0.0249 0.058
Loa Loa (eye worm) hypothetical protein 0.0036 0.0253 0.1211
Brugia malayi hypothetical protein 0.01 0.1087 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0253 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0253 0.1211
Brugia malayi cytochrome P450 0.002 0.0049 0.0452
Plasmodium vivax acyl-CoA synthetase, putative 0.0039 0.0291 0.0387
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0688 0.8671 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.003 0.0177 0.0148

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 23.2 mg kg-1 Conditioned avoidance response (CAR) when administered perorally ChEMBL. 2542551
IC50 (binding) = 6.2 nM Ability to bind at serotonin 5-hydroxytryptamine 1A receptors of rat hippocampus by displacing [3H]-8-OH-DPAT ChEMBL. 2542551

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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