lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: QFNZJYYBROPINR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 443.74, ALogP 5.94, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: HKTCATSIOBBJNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 507.8, ALogP 5.04, HBA 6, HBD 1, PSA 102.43, QED 0.5
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
InChIKey: RKBDMJFHOKSYPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.74, ALogP 5.64, HBA 5, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cncc(Cl)c2)cc1)c1ccc(Cl)cc1Cl
InChIKey: NDJHCHIRFDMKCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.71, ALogP 5.63, HBA 4, HBD 1, PSA 68.29, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)cs3)ccc2c1
InChIKey: OGLKJXIUGJVUHN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.57, ALogP 5.55, HBA 6, HBD 0, PSA 43.82, QED 0.39
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: LKYJXYOTVBTLMJ-SEWPLWSESA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1030.16
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: IRSOCNJHEKYICW-OOXHBTLOSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1016.14
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: NHXDDQPGWZNWED-FYNDLZNZSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1002.11
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)[C@@H](C)CC)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: PQKKBRUUQQKZIM-OFYOIGKZSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1014.16
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: BPQXOHCKAQYHKH-VODUYPEISA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-nitroanilide substrate incubated for 15 mins prior to substrate addition measured every 30 seconds
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 986.11, ALogP -0.34, HBA 14, HBD 7, PSA 305.48, QED 0.07
Compound (SMILES): C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+]
InChIKey: KPKJQINJXGFAPS-NBGICTFWSA-M
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Urokinase (unknown origin) using Bz-b-Ala-Gly-Arg-AMC.AcOH substrate incubated for 15 mins prior to substrate addition measured for 2 hrs
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1000.14
Compound (SMILES): O=C(Cc1ccccn1)N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1
InChIKey: VCOQFJAAFNPRJD-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.87, ALogP 3.13, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): CN(C(=O)c1cccc(Cl)c1)C1CCCC(N(C)C(=O)c2cccc(Cl)c2)C1
InChIKey: DTNXLEODOOJWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.35, ALogP 5.15, HBA 2, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): CN(C(=O)c1cccc(Cl)c1)C1CCCC(NC(=O)c2cccc(Cl)c2)C1
InChIKey: BKAYOILNIKLHMI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.33, ALogP 4.81, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C(N[C@H]1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1)c1ccccn1
InChIKey: PRULUDPHQJINOO-ZFWWWQNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 357.84, ALogP 3.66, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](C(=O)Nc2ccccn2)C1)c1cccc(Cl)c1
InChIKey: MITKFNVRPAFJDS-GDBMZVCRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.84, ALogP 3.66, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](C(=O)Nc3ccccn3)C2)c1
InChIKey: NBSSNOAXWSFOHY-IAGOWNOFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.88, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): N#Cc1cccnc1C(=O)NC1CCCC(NC(=O)c2cccc(Cl)c2)C1
InChIKey: SFPHLFHZUAYDLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.85, ALogP 3.08, HBA 4, HBD 2, PSA 94.88, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1ccccc1
InChIKey: HOVXIRMSGPGRKG-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.85, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2ccccc2F)C1)c1cccc(Cl)c1
InChIKey: WKOOILCXTVGJNN-HOTGVXAUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(NC1CCCC(NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-QZTJIDSGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 expressed in HEK293 cells assessed as Ca2+ mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1
InChIKey: YLQJLHCKRNGVIP-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1ccc(F)cc1
InChIKey: YGIPXNYYYVPNBU-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.84, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)c1
InChIKey: GDTCTGVPWSLKDA-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.88, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)cc1
InChIKey: QTIGEWLADLHQGT-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.88, ALogP 3.82, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)cc1
InChIKey: RSKKUEYUIMNSNS-OALUTQOASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 399.92, ALogP 3.88, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CN(C)c1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)c1
InChIKey: PPUZYWAKWIOTBE-OALUTQOASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.92, ALogP 3.88, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cnccn2)C1)c1cccc(Cl)c1
InChIKey: WMELHJIVTWHZAR-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 358.83, ALogP 2.6, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2ncccn2)C1)c1cccc(Cl)c1
InChIKey: KLPMCAKLBRUQAT-GJZGRUSLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.83, ALogP 2.6, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)C2CCCCC2)C1)c1cccc(Cl)c1
InChIKey: YIXIXHNFJBGDOA-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 362.9, ALogP 4.08, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIKey: JUFSRROJKRHALC-UWJYYQICSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.88, ALogP 3.93, HBA 4, HBD 1, PSA 63.58, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)N[C@@H]2CCC[C@@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIKey: JUFSRROJKRHALC-UTKZUKDTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 5225 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.88, ALogP 3.93, HBA 4, HBD 1, PSA 63.58, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@]3(CN=C(c4cccc(Cl)c4)O3)C2)n1
InChIKey: JUFSRROJKRHALC-LAUBAEHRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 expressed in HEK293 cells assessed as Ca2+ mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.88, ALogP 3.93, HBA 4, HBD 1, PSA 63.58, QED 0.87
Compound (SMILES): O=C(NC1CCCC2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): O=C(N[C@@H]1CCC[C@@]2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-UZLBHIALSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): O=C(N[C@H]1CCC[C@]2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccccn1
InChIKey: WULJJNIUCIHCRO-OXJNMPFZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 expressed in HEK293 cells assessed as Ca2+ mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): O=C(NC1CCCC2(CN=C(c3cccc(Cl)c3)O2)C1)c1cccnc1
InChIKey: UHCAVFLNPSPQFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): O=C(NC1CCCC2(CN=C(c3cccc(Cl)c3)O2)C1)c1ccncc1
InChIKey: DYZFVEGUTIJBOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 3.62, HBA 4, HBD 1, PSA 63.58, QED 0.9
Compound (SMILES): N#Cc1cccc(C(=O)NC2CCCC(NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): N#Cc1cccc(C(=O)N[C@@H]2CCC[C@H](NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-SJORKVTESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-IAGOWNOFSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 expressed in HEK293 cells assessed as Ca2+ mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): N#Cc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3ccccn3)C2)c1
InChIKey: WSQGEPYGCDINHA-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.41, ALogP 2.42, HBA 4, HBD 2, PSA 94.88, QED 0.89
Compound (SMILES): O=C(NC1CCCC(NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-HZPDHXFCSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGluR1 expressed in HEK293 cells assessed as Ca2+ mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-HOTGVXAUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](NC(=O)c2ccccn2)C1)c1cccc(Cl)c1
InChIKey: WMKYZRPEGSISJA-CVEARBPZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): COc1cccc(C(=O)NC2CCCC(NC(=O)c3ccccn3)C2)c1
InChIKey: CLXRPRPXESZNAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.56, HBA 4, HBD 2, PSA 80.32, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3ccccn3)C2)c1
InChIKey: CZWZEVDFUOOIGH-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.42, ALogP 2.86, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): O=C(NC1CCCC(NC(=O)c2cccc(Cl)c2)C1)c1cccc(Cl)c1
InChIKey: HWGZRRMCVQFHPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 391.3, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(F)c2)C1)c1cccc(F)c1
InChIKey: UBMPPNBPDAFAEE-ROUUACIJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.39, ALogP 3.44, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2ccccn2)C1)c1ccccn1
InChIKey: RCTCXCNGQBTQMS-KBPBESRZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 324.38, ALogP 1.95, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1cccnc1
InChIKey: LJAIBEICVMCECN-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): O=C(N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1)c1ccncc1
InChIKey: UOUAHARLYWMUJP-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.84, ALogP 3.21, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)n1
InChIKey: UVDVHLGCTQPUHY-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-ABP688 from human mGluR5 expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.87, ALogP 3.51, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1ccnc(C(=O)N[C@H]2CCC[C@H](NC(=O)c3cccc(Cl)c3)C2)c1
InChIKey: ALDADKORIIAEHP-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 371.87, ALogP 3.51, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): Cc1cccnc1C(=O)N[C@H]1CCC[C@H](NC(=O)c2cccc(Cl)c2)C1
InChIKey: DSNCATNVELGAJX-IRXDYDNUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.87, ALogP 3.51, HBA 3, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): COc1cccc2c1C(=O)c1c(OC)cc(C[N+](C)(C)C)cc1C2=O.[Cl-]
InChIKey: QAPNSCAGGOEZPQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.4, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): COc1cccc2c1C(=O)c1c(OC)cc(C[N+](C)(C)c3ccccc3)cc1C2=O.[Cl-]
InChIKey: MMIBAWPUROBPKY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method
Measurement: IC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 402.47, ALogP 4.25, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): O=Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: NJCKPHTYGRPUNK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 25 degC by spectrophotometry
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.22, ALogP 1.69, HBA 5, HBD 2, PSA 91.67, QED 0.66
Compound (SMILES): COc1cccc2c1C(=O)c1c(OC)cc(/C=N/[C@H]3C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O
InChIKey: ZBDMNFUTRMHYER-BWIGBHNMSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6 mins at 25 degC by spectrophotometry
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 625.58, ALogP 1.98, HBA 14, HBD 0, PSA 179.39, QED 0.19
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21.[Cl-]
InChIKey: AGBKPHKEUANBSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate by double Lineweaver-Burk plot analysis
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 332.34, ALogP 2.21, HBA 4, HBD 2, PSA 78.48, QED 0.55
Compound (SMILES): C[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Cl-]
InChIKey: MTTDFIHSJCVZRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.35, ALogP 2.08, HBA 4, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): C[N+](C)(Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccccc1.[Cl-]
InChIKey: OGKZKCYAETWYPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition by Ellman's colorimetric method
Measurement: IC50 = 25380 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.42, ALogP 3.64, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): O=C(Nc1cc(Br)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: ZIDHEHRSNRVSMN-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.57, ALogP 5.08, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1c(C(F)(F)F)cc(NC(=O)c2cc(Cl)ccc2O)cc1C(F)(F)F
InChIKey: KSVOFUVHDQRLNN-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.7, ALogP 5.34, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: XBTRXBIYOPQVBZ-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 462.57, ALogP 6.1, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc2ccccc2c1O
InChIKey: GTIRCXWYMTWWRW-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.29, ALogP 5.84, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)cnc1O
InChIKey: SUMUCTYMEXSMJC-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.66, ALogP 4.73, HBA 3, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2ccccc2c1O
InChIKey: PWSXBYBVFSEFDD-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.28, ALogP 5.23, HBA 3, HBD 2, PSA 62.22, QED 0.58
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(Cl)ccc2O)nc1
InChIKey: AYJZYCYOTLRTBW-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 273.68, ALogP 2.56, HBA 4, HBD 2, PSA 86.01, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cc(Cl)ccc1O
InChIKey: QSGQUMFWFMPETB-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.67, ALogP 3.71, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1cc(Cl)ccc1O
InChIKey: MNYPLTWJBPCJNX-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: YWXMQDUQRYRMHU-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(Nc1ncccn1)c1cc(Cl)ccc1O
InChIKey: FMDISNXOGPNWEO-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.66, ALogP 2.09, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1cc(Cl)ccc1O
InChIKey: FXPJSVHZQFHYAG-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 298.73, ALogP 3.85, HBA 3, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1O
InChIKey: MIFXBNFNNPOWOG-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
InChIKey: OWGDIPHHKWBGJY-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): N#Cc1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: LNDZSWKYVTVGBW-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 374.24, ALogP 4.55, HBA 3, HBD 2, PSA 73.12, QED 0.76
Compound (SMILES): NC(=O)c1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SOBGZIKEXOOQFR-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.26, ALogP 3.78, HBA 3, HBD 3, PSA 92.42, QED 0.69
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MFIWLPVODKSMKX-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 479.66, ALogP 4.58, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CC[C@@]12CCN(CC3CC3)[C@@H](C(=O)c3ccc(O)cc31)[C@H]2C
InChIKey: SEJUQQOPVAUETF-LLSQANQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-SSJILJQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-FILMBXGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-SSJILJQQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-MQTPEHNNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-XUCWIKEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-LXRFXQLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-HINYHCJUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FJBSXKVLSXQXJV-MOFCITQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AZATXJJWSCICCL-IDFSFLATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.56
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-RNOORVPFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-ALNMUMNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NJGRAUIMWPFJGV-HFNBOTBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GEEWMWWZQHKOGH-ALNMUMNJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 487.64, ALogP 4.22, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPZQCVYGXQRQQM-HFNBOTBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-VXVAYLJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-DGDULGEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-GIZYTINFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48