Detailed information for compound 32359

Basic information

Technical information
  • TDR Targets ID: 32359
  • Name: 1-[1-[4-(1-acetylpiperidin-4-yl)oxy-2-methoxy benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-o ne
  • MW: 507.578 | Formula: C28H33N3O6
  • H donors: 0 H acceptors: 3 LogP: 2.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC1CCN(CC1)C(=O)C
  • InChi: 1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
  • InChiKey: WDERJSQJYIJOPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[1-[4-[(1-acetyl-4-piperidyl)oxy]-2-methoxy-benzoyl]-4-piperidyl]-4H-3,1-benzoxazin-2-one
  • 1-[1-[[4-[(1-acetyl-4-piperidinyl)oxy]-2-methoxyphenyl]-oxomethyl]-4-piperidinyl]-4H-3,1-benzoxazin-2-one
  • 1-[1-[4-(1-ethanoylpiperidin-4-yl)oxy-2-methoxy-phenyl]carbonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
  • L 371257
  • NCGC00159562-01
  • L-371257

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 1A Starlite/ChEMBL References
Homo sapiens oxytocin receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1a receptor Starlite/ChEMBL References
Rattus norvegicus Oxytocin receptor 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 japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V1a receptor   424 aa 347 aa 23.9 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0052 0.7568 0.7568
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0022 0.1977 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0022 0.1977 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0912 0.0912
Echinococcus granulosus cathepsin l cysteine peptidase 0.0022 0.1977 0.1977
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Brugia malayi Papain family cysteine protease containing protein 0.0022 0.1977 0.1977
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0912 0.0302
Brugia malayi Cathepsin L-like precursor 0.0022 0.1977 0.1977
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0052 0.7568 0.7568
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.1977 0.1977
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.4409 0.4034
Schistosoma mansoni hypothetical protein 0.0016 0.0912 0.0912
Onchocerca volvulus Cathepsin F homolog 0.0022 0.1977 0.1943
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0022 0.1977 0.1439
Onchocerca volvulus 0.0022 0.1977 0.1943
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0912 0.0912
Loa Loa (eye worm) hypothetical protein 0.0016 0.0912 0.0302
Schistosoma mansoni hypothetical protein 0.0016 0.0912 0.0912
Schistosoma mansoni cathepsin F (C01 family) 0.0015 0.0629 0.0629
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0022 0.1977 0.1977
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0052 0.7568 0.7568
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0912 0.0912
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Onchocerca volvulus 0.0022 0.1977 0.1943
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.7568 0.7405
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Onchocerca volvulus Deterin homolog 0.0052 0.7568 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0912 0.0912
Echinococcus granulosus cathepsin l1 0.0022 0.1977 0.1977
Brugia malayi Cathepsin L-like precursor 0.0015 0.0629 0.0629
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0912 0.0912
Onchocerca volvulus 0.0022 0.1977 0.1943
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0912 0.0912
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.1977 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Onchocerca volvulus Cathepsin L homolog 0.0022 0.1977 0.1943
Onchocerca volvulus 0.0022 0.1977 0.1943
Plasmodium vivax vivapain-2 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0022 0.1977 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.7422 0.7422
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0022 0.1977 1
Schistosoma mansoni hypothetical protein 0.0035 0.4409 0.4409
Echinococcus granulosus cathepsin l1 0.0015 0.0629 0.0629
Brugia malayi Cathepsin L-like precursor 0.0022 0.1977 0.1977
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.1977 0.1977
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0015 0.0629 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0022 0.1977 0.1977
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.7568 0.7405
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0022 0.1977 0.1439
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Loa Loa (eye worm) TAR-binding protein 0.0066 1 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0052 0.7568 0.7568
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0052 0.7568 0.7568
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0052 0.7568 0.7568
Echinococcus multilocularis cysteine protease 0.0022 0.1977 0.1977
Onchocerca volvulus 0.0022 0.1977 0.1943
Brugia malayi Cathepsin L-like precursor 0.0022 0.1977 0.1977
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Echinococcus granulosus GPCR family 2 0.0016 0.0912 0.0912
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0015 0.0629 0.3182
Loa Loa (eye worm) ctsf protein 0.0022 0.1977 0.1439
Onchocerca volvulus 0.0022 0.1977 0.1943
Brugia malayi Cathepsin L-like precursor 0.0022 0.1977 0.1977
Plasmodium falciparum cysteine proteinase falcipain 3 0.0022 0.1977 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0912 0.0912
Brugia malayi cathepsin L-like precursor 0.0015 0.0629 0.0629
Leishmania major cysteine peptidase A (CPA) 0.0022 0.1977 0.5
Loa Loa (eye worm) fibroinase 0.0022 0.1977 0.1439
Toxoplasma gondii cathepsin CPL 0.0022 0.1977 0.5
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Brugia malayi Cathepsin L-like precursor 0.0015 0.0629 0.0629
Entamoeba histolytica cysteine proteinase, putative 0.0022 0.1977 1
Echinococcus granulosus tar DNA binding protein 0.0066 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.1977 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.4409 0.4409
Plasmodium vivax vivapain-2 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Echinococcus multilocularis tar DNA binding protein 0.0066 1 1
Brugia malayi TAR-binding protein 0.0066 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Echinococcus multilocularis cysteine protease 0.0022 0.1977 0.1977
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.1977 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.1977 0.1439
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Loa Loa (eye worm) cysteine protease 0.0022 0.1977 0.1439
Onchocerca volvulus Cathepsin L homolog 0.0022 0.1977 0.1943
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Schistosoma mansoni hypothetical protein 0.0016 0.0912 0.0912
Schistosoma mansoni inhibitor of apoptosis protein 0.0052 0.7568 0.7568
Trypanosoma cruzi cruzipain precursor, putative 0.0022 0.1977 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0.1977 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0052 0.7568 0.7568
Brugia malayi Cathepsin L-like precursor 0.0022 0.1977 0.1977
Entamoeba histolytica cysteine protease, putative 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0.1977 1
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0052 0.7568 0.7568
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.7422 0.7422
Brugia malayi Cathepsin L-like precursor 0.0022 0.1977 0.1977
Echinococcus multilocularis cathepsin L cysteine protease 0.0022 0.1977 0.1977
Loa Loa (eye worm) hypothetical protein 0.0052 0.7422 0.7249
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.7422 0.7249
Leishmania major cathepsin L-like protease 0.0022 0.1977 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0912 0.0912
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0015 0.0629 0.3182
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0022 0.1977 0.1977
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0015 0.0629 0.0629
Entamoeba histolytica cysteine proteinase, putative 0.0015 0.0629 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0.1977 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0.1977 1
Onchocerca volvulus 0.0022 0.1977 0.1943
Schistosoma mansoni tar DNA-binding protein 0.0066 1 1
Loa Loa (eye worm) RNA binding protein 0.0066 1 1
Onchocerca volvulus 0.0052 0.7568 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0022 0.1977 0.1977

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 18 % Activity at human vasopressin V1a receptor expressed in CHO cells assessed as inhibition of agonist-induced inositol phosphate accumulation at 1 uM ChEMBL. 20104850
AD50 (functional) = 0.55 mg kg-1 Compound tested in vivo for antagonist potency against oxytocin (OT)-induced contractions in rat uterus by iv administration ChEMBL. 10340620
AD50 (functional) = 0.55 mg kg-1 Compound was evaluated for its ability to antagonize rat OT-induced uterine contractile response in the vehicle treated group by 50% ChEMBL. 9873680
AD50 (functional) = 2.5 mg kg-1 Compound tested in vivo for antagonist potency against oxytocin (OT)-induced in rats by id administration ChEMBL. 10340620
Binding (binding) = 83.7 % Compound was tested for Serum albumin binding ChEMBL. 11992787
Binding (binding) = 83.7000000000001 % Compound was tested for Serum albumin binding ChEMBL. 11992787
Cl (ADMET) = 13 ml min-1 kg-1 Compound was tested for plasma clearance in dog ChEMBL. 11992787
Cl (ADMET) = 51 ml min-1 kg-1 Compound was tested for plasma clearance in rat ChEMBL. 11992787
Cmax (ADMET) = 3.3 uM equiv Maximum plasma concentration of the compound after 20 mg/kg oral administration in rat ChEMBL. 9873680
EC50 (binding) = 4.6 nM Activity at human oxytocin receptor expressed in CHO cells by NFAT-luciferase gene reporter assay ChEMBL. 20104850
EC50 (binding) = 3200 nM Activity at human vasopressin V1a receptor expressed in CHO cells by NFAT-luciferase gene reporter assay ChEMBL. 20104850
EC50 (binding) = 37000 nM Activity at human vasopressin V2 receptor expressed in CHO cells by NFAT-luciferase gene reporter assay ChEMBL. 20104850
F (ADMET) = 29 % Bioavailability in dog ChEMBL. 11992787
F (ADMET) = 39 % Oral bioavailability in rat (dose 20 mg/kg) ChEMBL. 10340620
F (ADMET) = 39 % Oral bioavailability in rat ChEMBL. 9873680
F (ADMET) = 55 % Bioavailability in rat ChEMBL. 11992787
HSA shift (binding) = 9 Tested for ratio of displacement of 3H oxytocin from human OT in presence and absence of 50 mg/mL human serum albumin ChEMBL. 11992787
HSA shift (binding) = 9 Tested for ratio of displacement of 3H oxytocin from human OT in presence and absence of 50 mg/mL human serum albumin ChEMBL. 11992787
IC50 (functional) = 25 nM Serum concentration for 50% inhibition of uterine contractility response to oxytocin in rat ChEMBL. 11992787
IC50 (functional) = 640 nM Compound was tested for displacement of 3[H] oxytocin from rat OT receptor (in vitro) ChEMBL. 11992787
IC50 (functional) = 640 nM Compound was tested for displacement of 3[H] oxytocin from rat OT receptor (in vitro) ChEMBL. 11992787
Ki (binding) = -8.2 Displacement of 3[H]oxytocin from human oxytocin receptor ChEMBL. 11992787
Ki (binding) = -8 Ability to displace [3H]-oxytocin from human OT receptor (hOT) ChEMBL. 11992786
Ki (binding) < -5.7 Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor ChEMBL. 11992787
Ki (binding) = 3.7 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in rat liver ChEMBL. 7473590
Ki (binding) = 3.7 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in rat liver ChEMBL. 7473590
Ki (binding) = 3.7 nM Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissue ChEMBL. 20550119
Ki (binding) = 4.6 nM Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from human ChEMBL. 7473590
Ki (binding) = 4.6 nM Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from human ChEMBL. 7473590
Ki (binding) = 4.6 nM Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue ChEMBL. 20550119
Ki (binding) = 4.8 nM Binding affinity for cloned human oxytocin receptor (OT-R) ChEMBL. 9622556
Ki (binding) = 4.8 nM Binding affinity for cloned human oxytocin receptor (OT-R) ChEMBL. 9622556
Ki (binding) = 9.3 nM Binding affinity for human oxytocin receptor ChEMBL. 10340620
Ki (binding) = 9.3 nM Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells ChEMBL. 9873680
Ki (binding) = 9.3 nM Binding affinity for human oxytocin receptor ChEMBL. 10340620
Ki (binding) = 9.3 nM Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells ChEMBL. 9873680
Ki (binding) = 19 nM Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats ChEMBL. 7473590
Ki (binding) = 19 nM Binding affinity for rat uterine oxytocin receptor (rOTr) ChEMBL. 10340620
Ki (binding) = 19 nM Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine ChEMBL. 9873680
Ki (binding) = 19 nM Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytocin) from specific binding sites in uterine tissue obtained from rats ChEMBL. 7473590
Ki (binding) = 19 nM Binding affinity for rat uterine oxytocin receptor (rOTr) ChEMBL. 10340620
Ki (binding) = 19 nM Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine ChEMBL. 9873680
Ki (binding) = 19 nM Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue ChEMBL. 20550119
Ki (functional) = 20 nM Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay ChEMBL. 18639455
Ki (binding) = 3200 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in human platelets ChEMBL. 7473590
Ki (binding) = 3200 nM Binding affinity towards human Vasopressin V1a receptor by using functional assay ChEMBL. 10340620
Ki (binding) = 3200 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in human platelets ChEMBL. 7473590
Ki (binding) = 3200 nM Binding affinity towards human Vasopressin V1a receptor by using functional assay ChEMBL. 10340620
Ki (binding) = 3200 nM Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tissue ChEMBL. 20550119
Ki (binding) > 30000 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats ChEMBL. 7473590
Ki (binding) > 30000 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from rats ChEMBL. 7473590
Ki (binding) > 30000 nM Displacement of [3H]vasopressin from vasopressin V2 receptor in rat kidney tissue ChEMBL. 20550119
Ki (binding) = 37000 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from early postmortem human donors ChEMBL. 7473590
Ki (binding) = 37000 nM Binding affinity towards human kidney Vasopressin V2 receptor by using functional assay ChEMBL. 10340620
Ki (binding) = 37000 nM Binding affinity was evaluated by measuring the displacement of [3H]-AVP (arginine vasopressin) from specific binding sites in kidney medulla obtained from early postmortem human donors ChEMBL. 7473590
Ki (binding) = 37000 nM Binding affinity towards human kidney Vasopressin V2 receptor by using functional assay ChEMBL. 10340620
Ki (binding) = 37000 nM Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tissue ChEMBL. 20550119
Kinact (functional) = 0.93 nM Activity at human oxytocin receptor expressed in CHO cells assessed as inhibition of agonist-induced inositol phosphate accumulation ChEMBL. 20104850
Log Ki (binding) < 5.7 Compound was tested for its ability to displace vasopressin from human Vasopressin V1a receptor ChEMBL. 11992787
Log Ki (binding) = 8 Ability to displace [3H]-oxytocin from human OT receptor (hOT) ChEMBL. 11992786
Log Ki (binding) = 8.2 Displacement of 3[H]oxytocin from human oxytocin receptor ChEMBL. 11992787
logD = 1.66 Compound was tested for its lipophilicity ChEMBL. 11992787
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
T1/2 (ADMET) = 0.5 hr Compound was evaluated in vivo in rat for the plasma half-life at a oral dose of 20 mg/kg experiment by using concentration vs time curve ChEMBL. 10340620
T1/2 (ADMET) = 1.1 hr Compound was tested for its half life in rat ChEMBL. 11992787
T1/2 (ADMET) = 1.1 hr Compound was tested for its half life in dog ChEMBL. 11992787
T1/2 (ADMET) ~ 30 min Half life period of the compound after 3 mg/kg iv administration in the rat ChEMBL. 9873680

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.
 
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External resources for this compound

Bibliographic References

9 literature references were collected for this gene.

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