Detailed information for compound 1173254

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.253 | Formula: C17H18FIN4O2
  • H donors: 0 H acceptors: 3 LogP: 2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)F)CN1CCN(CC1)C(=O)c1nn(cc1I)C
  • InChi: 1S/C17H18FIN4O2/c1-21-10-14(19)16(20-21)17(25)23-8-6-22(7-9-23)11-15(24)12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3
  • InChiKey: AWERQXNYLVECDD-UHFFFAOYSA-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 5-hydroxytryptamine (serotonin) receptor 2A, G protein-coupled Starlite/ChEMBL References
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430

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 granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0289 0.0575
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0275 0.0541
Trypanosoma cruzi GUP1, putative 0.0023 0.01 0.3088
Brugia malayi TAR-binding protein 0.0265 0.3155 0.457
Trypanosoma cruzi glycerol uptake protein, putative 0.0023 0.01 0.3088
Schistosoma mansoni lamin 0.0028 0.0163 0.0336
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0267 0.0524
Trypanosoma brucei glycerol uptake protein, putative 0.0023 0.01 0.3088
Echinococcus granulosus tar DNA binding protein 0.0265 0.3155 0.7125
Schistosoma mansoni lamin 0.0028 0.0163 0.0336
Echinococcus granulosus o acyltransferase membrane bound domain 0.0023 0.01 0.0141
Loa Loa (eye worm) hhat protein 0.0023 0.01 0.0316
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0315 0.0278
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0163 0.0515
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0558 0.1768
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0023 0.01 0.0062
Echinococcus granulosus lamin dm0 0.0028 0.0163 0.0285
Trypanosoma cruzi glycerol uptake protein, putative 0.0023 0.01 0.3088
Toxoplasma gondii exonuclease III APE 0.0038 0.0289 1
Onchocerca volvulus 0.005 0.0439 1
Loa Loa (eye worm) MBOAT family protein 0.0023 0.01 0.0316
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0418 0.0381
Schistosoma mansoni hypothetical protein 0.0364 0.4412 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0038 0.0053
Schistosoma mansoni tar DNA-binding protein 0.0265 0.3155 0.714
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.2884 0.2856
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0418 0.0916
Loa Loa (eye worm) RNA binding protein 0.0265 0.3155 1
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0289 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.01 0.0316
Loa Loa (eye worm) MBOAT family protein 0.0023 0.01 0.0316
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0288 0.0251
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0418 0.0605
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0752 0.1675
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0111 0.0218
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0173 0.036
Brugia malayi MBOAT family protein 0.0023 0.01 0.0144
Loa Loa (eye worm) TAR-binding protein 0.0265 0.3155 1
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0267 0.023
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.0289 1
Brugia malayi hypothetical protein 0.0035 0.0258 0.0373
Loa Loa (eye worm) hypothetical protein 0.0243 0.2884 0.9141
Loa Loa (eye worm) MBOAT family protein 0.0023 0.01 0.0316
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0603 0.0567
Entamoeba histolytica hypothetical protein 0.0035 0.0258 0.8332
Trypanosoma cruzi glycerol uptake protein, putative 0.0023 0.01 0.3088
Loa Loa (eye worm) hypothetical protein 0.0049 0.0431 0.1367
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0046 0.0146
Loa Loa (eye worm) hypothetical protein 0.0027 0.0156 0.0495
Loa Loa (eye worm) hypothetical protein 0.0233 0.2754 0.8729
Echinococcus multilocularis sterol O acyltransferase 1 0.0233 0.2754 0.2726
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0023 0.01 0.0062
Loa Loa (eye worm) hhat protein 0.0023 0.01 0.0316
Echinococcus granulosus lamin 0.0028 0.0163 0.0285
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0023 0.01 0.0062
Schistosoma mansoni hypothetical protein 0.005 0.0439 0.0964
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0023 0.01 0.0316
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0154 0.1752 0.2538
Echinococcus granulosus peregrin 0.0031 0.0205 0.0381
Brugia malayi PHD-finger family protein 0.0026 0.0142 0.0206
Schistosoma mansoni intermediate filament proteins 0.0028 0.0163 0.0336
Schistosoma mansoni tar DNA-binding protein 0.0265 0.3155 0.714
Brugia malayi jmjC domain containing protein 0.0037 0.0275 0.0398
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0289 1
Echinococcus granulosus geminin 0.0364 0.4412 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0603 0.1291
Brugia malayi RNA binding protein 0.0265 0.3155 0.457
Echinococcus multilocularis zinc finger protein 0.0021 0.0071 0.0034
Loa Loa (eye worm) hypothetical protein 0.004 0.032 0.1015
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0069 0.0685 0.1479
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0267 0.8841
Schistosoma mansoni bromodomain containing protein 0.0066 0.065 0.1444
Echinococcus granulosus jumonji domain containing protein 0.004 0.0315 0.0632
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0289 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0288 0.0571
Loa Loa (eye worm) inositol-1 0.0036 0.0267 0.0848
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0023 0.01 0.0062
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0418 0.1324
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0418 0.0868
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0023 0.01 0.0141
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0289 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0267 0.8841
Loa Loa (eye worm) hypothetical protein 0.0028 0.0163 0.0515
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0038 0.0053
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0995 0.096
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0275 0.0591
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0289 0.0918
Brugia malayi intermediate filament protein 0.0028 0.0163 0.0236
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0173 0.0549
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0069 0.0685 0.2171
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0023 0.01 0.0062
Schistosoma mansoni ap endonuclease 0.0038 0.0289 0.0624
Loa Loa (eye worm) hypothetical protein 0.0043 0.0352 0.1114
Leishmania major glycerol uptake protein, putative 0.0023 0.01 0.3088
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0258 0.0502
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0267 0.8841
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0038 0.0053
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0289 1
Echinococcus multilocularis lamin 0.0028 0.0163 0.0125
Echinococcus multilocularis musashi 0.0028 0.0163 0.0125
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0267 0.8841
Schistosoma mansoni hypothetical protein 0.0022 0.0085 0.0161
Leishmania major glycerol uptake protein, putative 0.0023 0.01 0.3088
Echinococcus multilocularis peregrin 0.0031 0.0205 0.0167
Loa Loa (eye worm) voltage-gated potassium channel 0.0151 0.1719 0.5449
Echinococcus granulosus o acyltransferase membrane bound domain 0.0023 0.01 0.0141
Brugia malayi MBOAT family protein 0.0023 0.01 0.0144
Leishmania major hypothetical protein, conserved 0.0023 0.01 0.3088
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0163 0.0236
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0023 0.01 0.0193
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0275 0.087
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0258 0.0552
Brugia malayi Inositol-1 0.0036 0.0267 0.0387
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0418 0.0916
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0023 0.01 0.0193
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0439 0.0636
Schistosoma mansoni zinc finger protein 0.0021 0.0071 0.0129
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0023 0.01 0.0316
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0163 0.0515
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0289 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0289 1
Schistosoma mansoni tar DNA-binding protein 0.0265 0.3155 0.714
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0023 0.01 0.0141
Onchocerca volvulus 0.0028 0.0163 0.1856
Schistosoma mansoni tar DNA-binding protein 0.0265 0.3155 0.714
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0265 0.3155 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0154 0.1752 0.395
Brugia malayi MBOAT family protein 0.0023 0.01 0.0144
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0289 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0267 0.0574
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0023 0.01 0.0193
Brugia malayi MBOAT family protein 0.0023 0.01 0.0144
Echinococcus granulosus sterol O acyltransferase 1 0.0233 0.2754 0.6208
Leishmania major glycerol uptake protein, putative 0.0023 0.01 0.3088
Schistosoma mansoni sterol O-acyltransferase 1 0.0233 0.2754 0.6228
Schistosoma mansoni hypothetical protein 0.0364 0.4412 1
Schistosoma mansoni zinc finger protein 0.0023 0.01 0.0193
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0173 0.0136
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.0289 1
Schistosoma mansoni hypothetical protein 0.0023 0.01 0.0193
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0111 0.0073
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0289 0.0252
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0023 0.01 0.0062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0418 0.0916
Schistosoma mansoni inositol monophosphatase 0.0036 0.0267 0.0574
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0275 0.0591
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0023 0.01 0.0062
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0023 0.01 0.0062
Echinococcus multilocularis tar DNA binding protein 0.0265 0.3155 0.3129
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0023 0.01 0.0193
Brugia malayi MBOAT family protein 0.0023 0.01 0.0144
Loa Loa (eye worm) hypothetical protein 0.0069 0.0685 0.2171
Brugia malayi diacylglycerol acyltransferase 0.0023 0.01 0.0144
Echinococcus granulosus intermediate filament protein 0.0028 0.0163 0.0285
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0173 0.0549
Plasmodium falciparum phd finger protein, putative 0.0029 0.0173 0.3881
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0154 0.1752 0.3918
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0289 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0289 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0377 0.1195
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0173 0.3881
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0418 0.0868
Echinococcus granulosus zinc finger protein 0.0021 0.0071 0.0076
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0289 1
Trypanosoma cruzi GUP1, putative 0.0023 0.01 0.3088
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0038 0.0053
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0267 0.9199
Brugia malayi PHD-finger family protein 0.0029 0.0173 0.0251
Brugia malayi RNA recognition motif domain containing protein 0.0265 0.3155 0.457
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0023 0.01 0.0193
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0023 0.01 0.0141
Loa Loa (eye worm) hypothetical protein 0.0069 0.0685 0.2171
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0995 0.2187
Brugia malayi Bromodomain containing protein 0.0079 0.0805 0.1166
Schistosoma mansoni tar DNA-binding protein 0.0265 0.3155 0.714
Echinococcus multilocularis geminin 0.0364 0.4412 0.4391
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.0289 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0418 0.0381
Brugia malayi Bromodomain containing protein 0.004 0.0319 0.0463
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0023 0.01 0.0141
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0173 0.3881
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0173 0.0309
Schistosoma mansoni hypothetical protein 0.0029 0.0173 0.036
Onchocerca volvulus 0.0028 0.0163 0.1856
Leishmania major glycerol uptake protein, putative 0.0023 0.01 0.3088
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0249 0.0212
Brugia malayi Hhat protein 0.0023 0.01 0.0144
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0267 0.9199
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0023 0.01 0.0193
Brugia malayi jmjC domain containing protein 0.0094 0.0995 0.1441
Entamoeba histolytica hypothetical protein 0.0035 0.0258 0.8332
Loa Loa (eye worm) hypothetical protein 0.0023 0.01 0.0316
Loa Loa (eye worm) hypothetical protein 0.021 0.2466 0.7818
Leishmania major glycerol uptake protein, putative 0.0023 0.01 0.3088
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0267 0.8841
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0289 0.0419
Schistosoma mansoni ap endonuclease 0.0038 0.0289 0.0624
Loa Loa (eye worm) hypothetical protein 0.0018 0.0038 0.0121
Loa Loa (eye worm) hypothetical protein 0.0074 0.0748 0.2373
Brugia malayi hypothetical protein 0.0243 0.2884 0.4177
Brugia malayi Bromodomain containing protein 0.0031 0.0205 0.0296
Brugia malayi Serotonin receptor 0.0561 0.6903 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0023 0.01 0.0141
Schistosoma mansoni hypothetical protein 0.0035 0.0258 0.0552
Entamoeba histolytica hypothetical protein 0.0035 0.0258 0.8332
Echinococcus multilocularis lamin dm0 0.0028 0.0163 0.0125
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0258 0.0221
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0173 0.3881
Loa Loa (eye worm) hypothetical protein 0.0023 0.01 0.0316
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0267 0.9199
Schistosoma mansoni survival motor neuron protein 0.005 0.0439 0.0964
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0085 0.0271
Trypanosoma brucei glycerol uptake protein, putative 0.0023 0.01 0.3088
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.2884 0.6505
Echinococcus granulosus o acyltransferase membrane bound domain 0.0023 0.01 0.0141
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0069 0.0685 0.0649
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0111 0.0166
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0154 0.1752 0.172
Onchocerca volvulus Alhambra homolog 0.0029 0.0173 0.2172
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0267 0.9199
Entamoeba histolytica hypothetical protein 0.0035 0.0258 0.8332

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.5 nM Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells after 1 hr by scintillation counting ChEMBL. 20684606
Ki (binding) = 3866 nM Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells after 1 hr by scintillation counting ChEMBL. 20684606

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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