Detailed information for compound 317360

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.484 | Formula: C23H26FN5O
  • H donors: 2 H acceptors: 3 LogP: 4.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1F)N[C@@H]1CC[C@@H](CC1)Nc1nc2ccccc2c(n1)N(C)C
  • InChi: 1S/C23H26FN5O/c1-29(2)21-18-8-4-6-10-20(18)27-23(28-21)26-16-13-11-15(12-14-16)25-22(30)17-7-3-5-9-19(17)24/h3-10,15-16H,11-14H2,1-2H3,(H,25,30)(H,26,27,28)/t15-,16+
  • InChiKey: AGEXNHZEGLFEDD-IYBDPMFKSA-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 melanin-concentrating hormone receptor 1 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
Echinococcus multilocularis importin subunit beta 1 0.0058 0.0355 0.0355
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0238 0.67
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0076 0.0498 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0128 0.09
Plasmodium vivax importin-beta 2, putative 0.0058 0.0355 1
Trypanosoma cruzi trypanothione reductase, putative 0.0043 0.0233 0.8788
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.0271 0.3146
Echinococcus multilocularis microtubule associated protein 2 0.1234 1 1
Toxoplasma gondii HEAT repeat-containing protein 0.0058 0.0355 0.4126
Leishmania major hypothetical protein, conserved 0.0028 0.011 0.1275
Schistosoma mansoni neuroligin 3 (S09 family) 0.0189 0.1423 0.1423
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0623 0.4986 0.5468
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.0233 0.0233
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0047 0.0265 0.1861
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0189 0.1423 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0189 0.1423 0.1423
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0034 0.0155 0.109
Schistosoma mansoni importin beta-1 0.0058 0.0355 0.0355
Loa Loa (eye worm) hypothetical protein 0.0076 0.0498 0.0436
Schistosoma mansoni hypothetical protein 0.0623 0.4986 0.4986
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.003 0.0122 0.4615
Loa Loa (eye worm) hypothetical protein 0.0058 0.0355 0.0275
Trypanosoma brucei importin beta-1 subunit, putative 0.0058 0.0355 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0034 0.0155 0.0155
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0043 0.0233 0.1635
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.003 0.0122 0.4615
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.0238 0.3079
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0043 0.0229 0.0229
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.0238 1
Brugia malayi hypothetical protein 0.0189 0.1423 0.1576
Echinococcus granulosus muscleblind protein 0.0168 0.1258 0.1258
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0189 0.1423 1
Brugia malayi Muscleblind-like protein 0.0168 0.1258 0.1394
Toxoplasma gondii aldehyde dehydrogenase 0.012 0.0861 1
Echinococcus multilocularis neuropeptide receptor A26 0.0427 0.3382 0.3382
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0034 0.0155 0.109
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.011 0.0779 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0155 0.109
Trypanosoma brucei importin beta-1 subunit, putative 0.0058 0.0355 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0189 0.1423 0.1423
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0034 0.0155 0.0155
Onchocerca volvulus 0.0189 0.1423 0.1626
Echinococcus multilocularis expressed protein 0.0031 0.0128 0.0128
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0706 0.5667 0.5667
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0034 0.0155 0.0874
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0034 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0034 0.0155 0.0051
Plasmodium vivax glutathione reductase, putative 0.0043 0.0233 0.6548
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.012 0.0861 0.0861
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0099 0.0689 0.484
Echinococcus granulosus para nitrobenzyl esterase 0.0189 0.1423 0.1423
Echinococcus multilocularis muscleblind protein 1 0.0168 0.1258 0.1258
Loa Loa (eye worm) hypothetical protein 0.1116 0.9028 1
Entamoeba histolytica hypothetical protein 0.0047 0.0265 0.3789
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0034 0.0155 0.0155
Schistosoma mansoni ran 0.0043 0.0229 0.0229
Echinococcus multilocularis muscleblind protein 0.0168 0.1258 0.1258
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0034 0.0155 0.0155
Echinococcus multilocularis ubiquitin specific protease 41 0.0034 0.0155 0.0155
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0076 0.0498 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.011 0.309
Schistosoma mansoni gliotactin 0.0189 0.1423 0.1423
Echinococcus granulosus snurportin 1 0.0623 0.4986 0.4986
Echinococcus multilocularis acetylcholinesterase 0.1116 0.9028 0.9028
Schistosoma mansoni acetylcholinesterase 0.0189 0.1423 0.1423
Echinococcus multilocularis acetylcholinesterase 0.1116 0.9028 0.9028
Mycobacterium tuberculosis Carboxylesterase LipT 0.0189 0.1423 1
Plasmodium vivax thioredoxin reductase, putative 0.0043 0.0233 0.6548
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.0271 0.7625
Trichomonas vaginalis rotamase, putative 0.003 0.0122 0.0859
Echinococcus granulosus geminin 0.0156 0.1152 0.1152
Brugia malayi Carboxylesterase family protein 0.0189 0.1423 0.1576
Schistosoma mansoni hypothetical protein 0.0156 0.1152 0.1152
Schistosoma mansoni hypothetical protein 0.0156 0.1152 0.1152
Leishmania major importin beta-1 subunit, putative 0.0047 0.0265 0.3075
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Trichomonas vaginalis importin beta-1, putative 0.0047 0.0265 0.1861
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.0271 0.0271
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0043 0.0229 0.0134
Trypanosoma cruzi importin beta-1 subunit, putative 0.0047 0.0265 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0189 0.1423 0.1423
Mycobacterium tuberculosis Probable oxidoreductase 0.011 0.0779 0.5477
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.0861 0.0861
Brugia malayi Importin beta-1 subunit 0.0058 0.0355 0.0394
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0034 0.0155 0.0155
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0031 0.0128 0.0142
Plasmodium falciparum glutathione reductase 0.0043 0.0233 0.6548
Echinococcus granulosus GTP binding nuclear protein Ran 0.0043 0.0229 0.0229
Schistosoma mansoni rotamase 0.0031 0.0128 0.0128
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0189 0.1423 0.1423
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.003 0.0122 0.3439
Echinococcus granulosus neuropeptide receptor A26 0.0427 0.3382 0.3382
Onchocerca volvulus 0.0448 0.355 1
Brugia malayi glutathione reductase 0.0043 0.0233 0.0258
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0189 0.1423 0.1423
Loa Loa (eye worm) hypothetical protein 0.1116 0.9028 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0043 0.0229 0.8646
Mycobacterium tuberculosis Probable dehydrogenase 0.0099 0.0689 0.484
Toxoplasma gondii peptidylprolyl isomerase 0.003 0.0122 0.1419
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0163 0.1217 0.1217
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0031 0.0128 0.0021
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0043 0.0229 0.8646
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1116 0.9028 0.9028
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0189 0.1423 0.1423
Loa Loa (eye worm) carboxylesterase 0.0189 0.1423 0.1472
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.011 0.309
Echinococcus multilocularis carboxylesterase 5A 0.1116 0.9028 0.9028
Loa Loa (eye worm) hypothetical protein 0.0168 0.1258 0.1288
Loa Loa (eye worm) hypothetical protein 0.0138 0.101 0.1009
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.003 0.0122 0.1419
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0043 0.0229 0.6443
Brugia malayi acetyltransferase, GNAT family protein 0.0163 0.1217 0.1348
Plasmodium falciparum thioredoxin reductase 0.0043 0.0233 0.6548
Onchocerca volvulus 0.0189 0.1423 0.1626
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0047 0.0265 0.1861
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.0861 0.0861
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0099 0.0689 0.484
Loa Loa (eye worm) hypothetical protein 0.0138 0.101 0.1009
Trichomonas vaginalis ran, putative 0.0043 0.0229 0.1609
Echinococcus granulosus BC026374 protein S09 family 0.0189 0.1423 0.1423
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0034 0.0155 0.0172
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.011 0.4147
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Mycobacterium tuberculosis Probable reductase 0.0099 0.0689 0.484
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.0155 0.5857
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.0271 0.3146
Loa Loa (eye worm) acetyltransferase 0.0163 0.1217 0.1242
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0099 0.0689 0.484
Brugia malayi Thioredoxin reductase 0.0043 0.0233 0.0258
Loa Loa (eye worm) thioredoxin reductase 0.0043 0.0233 0.0138
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0043 0.0229 0.6443
Plasmodium falciparum importin beta, putative 0.0058 0.0355 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.012 0.0861 1
Echinococcus granulosus ubiquitin specific protease 41 0.0034 0.0155 0.0155
Brugia malayi Carboxylesterase family protein 0.0189 0.1423 0.1576
Schistosoma mansoni ran 0.0043 0.0229 0.0229
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0043 0.0229 0.0254
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0048 0.0271 0.1904
Onchocerca volvulus 0.0189 0.1423 0.1626
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.0861 0.6051
Brugia malayi Carboxylesterase family protein 0.1116 0.9028 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.011 0.4147
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0034 0.0155 0.6514
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.0233 0.0233
Trichomonas vaginalis rotamase, putative 0.0031 0.0128 0.09
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0189 0.1423 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.011 0.0779 0.5477
Brugia malayi hypothetical protein 0.0138 0.101 0.1119
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0163 0.1217 0.1217
Echinococcus granulosus neuroligin 0.0189 0.1423 0.1423
Brugia malayi Carboxylesterase family protein 0.0189 0.1423 0.1576
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.012 0.0861 0.6051
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.0861 0.6051
Echinococcus granulosus carboxylesterase 5A 0.1116 0.9028 0.9028
Loa Loa (eye worm) acetylcholinesterase 1 0.1116 0.9028 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0189 0.1423 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0099 0.0689 0.484
Loa Loa (eye worm) hypothetical protein 0.0448 0.355 0.3857
Echinococcus multilocularis geminin 0.0156 0.1152 0.1152
Trichomonas vaginalis bromodomain-containing protein, putative 0.0048 0.0271 0.1904
Toxoplasma gondii thioredoxin reductase 0.0043 0.0233 0.2702
Brugia malayi Carboxylesterase family protein 0.1116 0.9028 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.011 0.1275
Loa Loa (eye worm) glutathione reductase 0.0043 0.0233 0.0138
Loa Loa (eye worm) hypothetical protein 0.0168 0.1258 0.1288
Treponema pallidum NADH oxidase 0.0015 0 0.5
Onchocerca volvulus 0.0189 0.1423 0.1626
Onchocerca volvulus 0.0189 0.1423 0.1626
Brugia malayi RNA, U transporter 1 0.0166 0.1238 0.1371
Echinococcus granulosus acetylcholinesterase 0.1116 0.9028 0.9028
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.0155 0.5857
Entamoeba histolytica Ran family GTPase 0.0043 0.0229 0.2836
Echinococcus granulosus neuropeptide s receptor 0.0427 0.3382 0.3382
Echinococcus multilocularis neuropeptide s receptor 0.0427 0.3382 0.3382
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0043 0.0229 0.9616
Loa Loa (eye worm) hypothetical protein 0.0189 0.1423 0.1472
Brugia malayi hypothetical protein 0.0018 0.0027 0.003
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0015 0 0.5
Echinococcus granulosus importin subunit beta 1 0.0058 0.0355 0.0355
Loa Loa (eye worm) carboxylesterase 0.0189 0.1423 0.1472
Echinococcus granulosus expressed protein 0.0031 0.0128 0.0128
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.011 0.309
Trypanosoma brucei trypanothione reductase 0.0043 0.0233 0.6548
Echinococcus multilocularis para nitrobenzyl esterase 0.0189 0.1423 0.1423
Leishmania major trypanothione reductase 0.0043 0.0233 0.2702
Brugia malayi Carboxylesterase family protein 0.0189 0.1423 0.1576
Leishmania major GTP-binding protein, putative 0.0043 0.0229 0.2659
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0034 0.0155 0.1801
Echinococcus granulosus acetylcholinesterase 0.1116 0.9028 0.9028
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.011 0.0779 0.5477
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0034 0.0155 0.4365
Echinococcus multilocularis snurportin 1 0.0623 0.4986 0.4986
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0159 0.118 0.118
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.0861 0.6051
Trichomonas vaginalis spcc417.12 protein, putative 0.0189 0.1423 1
Brugia malayi hypothetical protein 0.0448 0.355 0.3932
Loa Loa (eye worm) carboxylesterase 0.1116 0.9028 1
Brugia malayi hypothetical protein 0.0028 0.011 0.0122
Echinococcus multilocularis neuroligin 0.0189 0.1423 0.1423
Schistosoma mansoni microtubule-associated protein tau 0.1234 1 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0043 0.0229 0.2659
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.012 0.0861 0.0861
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.011 0.309
Echinococcus multilocularis BC026374 protein (S09 family) 0.0189 0.1423 0.1423
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0043 0.0229 0.6443

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Inhibitory activity against Alpha-2A adrenergic receptor by using [3H]-MK912 as radioligand in COS-1 cells; Not evaluated ChEMBL. 16002290
IC50 (binding) nM Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]-PYY as radioligand expressed in COS-1 cells; NE denotes not evaluated ChEMBL. 16002290
IC50 (binding) 0 nM Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]-PYY as radioligand expressed in COS-1 cells; NE denotes not evaluated ChEMBL. 16002290
IC50 (binding) 0 nM Inhibitory activity against Alpha-2A adrenergic receptor by using [3H]-MK912 as radioligand in COS-1 cells; Not evaluated ChEMBL. 16002290
IC50 (binding) = 170 nM Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells ChEMBL. 16002290
IC50 (binding) = 170 nM Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells ChEMBL. 16002290

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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