Detailed information for compound 311631

Basic information

Technical information
  • TDR Targets ID: 311631
  • Name: N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-5, 6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbon yl]phenyl]-2-phenylbenzamide
  • MW: 586.746 | Formula: C36H34N4O2S
  • H donors: 1 H acceptors: 3 LogP: 6.36 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCCC(c2c1ccs2)N(CCc1cccnc1)C)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
  • InChi: 1S/C36H34N4O2S/c1-39(23-19-26-9-7-21-37-25-26)32-14-8-22-40(33-20-24-43-34(32)33)36(42)28-15-17-29(18-16-28)38-35(41)31-13-6-5-12-30(31)27-10-3-2-4-11-27/h2-7,9-13,15-18,20-21,24-25,32H,8,14,19,22-23H2,1H3,(H,38,41)
  • InChiKey: LRGAOOBYJCRZOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[8-[methyl-[2-(3-pyridyl)ethyl]amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenyl-benzamide
  • N-[4-[[8-[methyl-[2-(3-pyridyl)ethyl]amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl]-oxomethyl]phenyl]-2-phenylbenzamide
  • N-[4-[[8-[methyl(2-pyridin-3-ylethyl)amino]-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl]carbonyl]phenyl]-2-phenyl-benzamide
  • N-[4-[8-(methyl-(2-pyridin-3-ylethyl)amino)5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide
  • N-[4-[8-[methyl-[2-(3-pyridyl)ethyl]amino]5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenyl-benzamide
  • N-[4-[[8-(methyl-(2-pyridin-3-ylethyl)amino)-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl]carbonyl]phenyl]-2-phenyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vasopressin V1 receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V2 receptor Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A References
Homo sapiens arginine vasopressin receptor 1B Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 2 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Echinococcus multilocularis neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.6 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus granulosus allatostatin A receptor Vasopressin V2 receptor   371 aa 361 aa 23.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Vasopressin V2 receptor   371 aa 309 aa 21.0 %
Echinococcus granulosus neuropeptide receptor Vasopressin V2 receptor   371 aa 301 aa 22.9 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1 receptor   425 aa 370 aa 24.3 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Onchocerca volvulus Vasopressin V1 receptor   425 aa 392 aa 21.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Vasopressin V2 receptor   371 aa 332 aa 24.1 %
Onchocerca volvulus Phospholipase d-related homolog Vasopressin V2 receptor   371 aa 336 aa 19.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Echinococcus multilocularis allatostatin A receptor Vasopressin V2 receptor   371 aa 362 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0062 0.0646 0.0534
Loa Loa (eye worm) calpain family protein 1 0.0164 0.2336 0.2336
Brugia malayi cathepsin B-like cysteine proteinase 0.028 0.426 0.426
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0062 0.0646 0.0646
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0646 0.0534
Loa Loa (eye worm) hypothetical protein 0.028 0.426 0.426
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0534
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Echinococcus multilocularis calpain 7 (C02 family) 0.0062 0.0646 0.0534
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0626 1 1
Echinococcus granulosus calpain 5 0.0062 0.0646 0.0646
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0646 0.0646
Brugia malayi Cathepsin L-like precursor 0.003 0.0118 0.0118
Brugia malayi Cathepsin L-like precursor 0.003 0.0118 0.0118
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0626 1 1
Onchocerca volvulus Cathepsin L homolog 0.003 0.0118 0.0118
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0646 0.0534
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0178 0.2568 0.2479
Onchocerca volvulus 0.003 0.0118 0.0118
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0646
Loa Loa (eye worm) hypothetical protein 0.0033 0.0177 0.0177
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0626 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Echinococcus granulosus calpain A 0.0178 0.2576 0.2576
Echinococcus granulosus cathepsin l cysteine peptidase 0.003 0.0118 0.0118
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.028 0.426 0.426
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Loa Loa (eye worm) hypothetical protein 0.0164 0.2336 0.2336
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0434 0.0434
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0626 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0626 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0646 0.0646
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0095 0.1198 0.1198
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Echinococcus granulosus calpain A 0.0062 0.0646 0.0646
Onchocerca volvulus 0.0102 0.1313 0.1313
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0646
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.003 0.0118 0.0118
Loa Loa (eye worm) ctsf protein 0.003 0.0118 0.0118
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 0.426 0.426
Echinococcus multilocularis cathepsin b 0.028 0.426 0.4191
Trypanosoma cruzi cysteine peptidase, putative 0.003 0.0118 0.0118
Leishmania major kinesin, putative 0.0043 0.0339 0.0223
Brugia malayi Cathepsin L-like precursor 0.003 0.0118 0.0118
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Loa Loa (eye worm) cathepsin B 0.0095 0.1198 0.1198
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Echinococcus granulosus cathepsin l1 0.003 0.0118 0.0118
Plasmodium falciparum eukaryotic initiation factor 4A 0.0626 1 1
Loa Loa (eye worm) calpain family protein 1 0.0121 0.162 0.162
Loa Loa (eye worm) hypothetical protein 0.0626 1 1
Onchocerca volvulus 0.003 0.0118 0.0118
Trypanosoma cruzi cruzipain precursor, putative 0.003 0.0118 0.0118
Brugia malayi Cathepsin L-like precursor 0.003 0.0118 0.0118
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0534
Trypanosoma cruzi cysteine peptidase, putative 0.003 0.0118 0.0118
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0626 1 1
Echinococcus multilocularis calpain family protein 1, d 0.0121 0.162 0.152
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0626 1 1
Schistosoma mansoni calpain C (C02 family) 0.0062 0.0646 0.0646
Brugia malayi Papain family cysteine protease containing protein 0.003 0.0118 0.0118
Brugia malayi calpain family protein 1 0.0164 0.2336 0.2336
Plasmodium vivax RNA helicase-1, putative 0.0626 1 1
Echinococcus multilocularis calpain A 0.0178 0.2576 0.2487
Loa Loa (eye worm) papain family cysteine protease containing protein 0.003 0.0118 0.0118
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 0.426 0.426
Trypanosoma cruzi cysteine peptidase, putative 0.003 0.0118 0.0118
Echinococcus multilocularis hypothetical protein 0.0062 0.0646 0.0534
Entamoeba histolytica protein kinase, putative 0.0043 0.0339 0.0339
Treponema pallidum ATP-dependent RNA helicase 0.0626 1 0.5
Loa Loa (eye worm) fibroinase 0.003 0.0118 0.0118
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0177 0.0177
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0626 1 0.5
Trypanosoma brucei antigen, putative 0.0062 0.0646 0.0534
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Echinococcus multilocularis cathepsin b 0.028 0.426 0.4191
Trypanosoma cruzi kinesin, putative 0.0043 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0121 0.162 0.162
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0178 0.2568 0.2568
Leishmania major eukaryotic initiation factor 4a, putative 0.0626 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0646 0.0646
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.003 0.0118 0.0118
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.028 0.426 0.426
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0626 1 1
Echinococcus granulosus cathepsin b 0.028 0.426 0.426
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Loa Loa (eye worm) hypothetical protein 0.0049 0.0434 0.0434
Echinococcus multilocularis calpain 0.0062 0.0646 0.0534
Echinococcus granulosus cathepsin L cysteine proteinase 0.003 0.0118 0.0118
Plasmodium vivax calpain, putative 0.0062 0.0646 0.0534
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0626 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0434 0.0434
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0434 0.0434
Schistosoma mansoni cathepsin F (C01 family) 0.003 0.0118 0.0118
Onchocerca volvulus 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0534
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.028 0.426 0.426
Onchocerca volvulus 0.003 0.0118 0.0118
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Brugia malayi Cathepsin L-like precursor 0.003 0.0118 0.0118
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0646 0.0534
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0646 0.0646
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0095 0.1198 0.1198
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Brugia malayi calpain family protein 1 0.0164 0.2336 0.2336
Echinococcus granulosus cathepsin b 0.028 0.426 0.426
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0626 1 1
Brugia malayi calpain 5 0.0043 0.0339 0.0339
Brugia malayi calpain 7 0.0062 0.0646 0.0646
Loa Loa (eye worm) calpain 0.0062 0.0646 0.0646
Onchocerca volvulus Cathepsin F homolog 0.003 0.0118 0.0118
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0646 0.0646
Schistosoma mansoni calpain (C02 family) 0.0062 0.0646 0.0646
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0626 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0164 0.2336 0.2336
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0646
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0626 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Schistosoma mansoni calpain-7 (C02 family) 0.0062 0.0646 0.0646
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0095 0.1198 0.1092
Brugia malayi Cathepsin L-like precursor 0.003 0.0118 0.0118
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0534
Echinococcus multilocularis calpain 5 0.0062 0.0646 0.0534
Echinococcus granulosus calpain 0.0062 0.0646 0.0646
Leishmania major eukaryotic initiation factor 4a, putative 0.0626 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0178 0.2568 0.2568
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0095 0.1198 0.1198
Onchocerca volvulus Cathepsin L homolog 0.003 0.0118 0.0118
Schistosoma mansoni calpain-7 (C02 family) 0.0062 0.0646 0.0646
Echinococcus granulosus eukaryotic initiation factor 4A 0.0626 1 1
Onchocerca volvulus 0.003 0.0118 0.0118
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0626 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.1313 0.1313
Loa Loa (eye worm) cysteine protease 0.003 0.0118 0.0118
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0178 0.2568 0.2568
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0646 0.0534
Trypanosoma brucei kinesin, putative 0.0043 0.0339 0.0223
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0646 0.0646
Onchocerca volvulus 0.003 0.0118 0.0118
Trypanosoma cruzi kinesin, putative 0.0043 0.0339 0.0339
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.003 0.0118 0.0118
Onchocerca volvulus 0.003 0.0118 0.0118
Trypanosoma cruzi cysteine peptidase, putative 0.003 0.0118 0.0118
Loa Loa (eye worm) calpain 5 0.0043 0.0339 0.0339
Entamoeba histolytica cysteine proteinase, putative 0.003 0.0118 0.0118
Echinococcus granulosus calpain 7 C02 family 0.0062 0.0646 0.0646
Entamoeba histolytica cysteine protease, putative 0.003 0.0118 0.0118
Schistosoma mansoni Mername-AA248 (C02 family) 0.0062 0.0646 0.0646
Entamoeba histolytica cysteine proteinase, putative 0.003 0.0118 0.0118
Toxoplasma gondii cathepsin B 0.0095 0.1198 0.1092
Trypanosoma brucei cysteine peptidase C (CPC) 0.0095 0.1198 0.1092
Schistosoma mansoni hypothetical protein 0.0033 0.0177 0.0177
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0626 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0118 0.0118
Schistosoma mansoni cathepsin F (C01 family) 0.003 0.0118 0.0118
Entamoeba histolytica calpain large subunit domain III containing protein 0.0043 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0145 0.2028 0.2028
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.003 0.0118 0.0118
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0626 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Inhibitory activity against arginine vasopressin V2 receptor using [3H]-AVP as radioligand in rat adrenal medulla ChEMBL. 7241506
IC50 (binding) = 50 nM Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]-AVP as radioligand in CHO cells ChEMBL. 7241506
IC50 (binding) = 50 nM Inhibitory activity against arginine vasopressin V2 receptor using [3H]-AVP as radioligand in rat adrenal medulla ChEMBL. 7241506
IC50 (binding) = 50 nM Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]-AVP as radioligand in CHO cells ChEMBL. 7241506
IC50 (binding) = 2200 nM Inhibitory activity against arginine vasopressin V1 receptor using [3H]-AVP as radioligand in human platelet ChEMBL. 7241506
IC50 (binding) = 2200 nM Inhibitory activity against arginine vasopressin V1 receptor using [3H]-AVP as radioligand in human platelet ChEMBL. 7241506
IC50 (binding) = 3200 nM Inhibitory activity against arginine vasopressin V1 receptor using [3H]-AVP as radioligand in rat liver ChEMBL. 7241506
IC50 (binding) = 3200 nM Inhibitory activity against arginine vasopressin V1 receptor using [3H]-AVP as radioligand in rat liver ChEMBL. 7241506
ID50 (functional) 0 mg kg-1 Antagonistic effect of the compound against AVP-induced hypertension in rats after intravenous administration; Not tested ChEMBL. 7241506
Urine volume (functional) = 3.8 ml 4hr-1 Diuretic effect was determined after peroral administration of the compound at a dose of 10 mg/kg in rats ChEMBL. 7241506

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.