lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1Cc2ccc(CNCCC3CC3)cc2C1)c1ccc(OCC2CC2)cn1
InChIKey: UOTYHSLYFVRHLW-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.54, ALogP 3.66, HBA 4, HBD 2, PSA 63.25, QED 0.59
Compound (SMILES): CC1(CNCc2ccc3c(c2)C[C@H](NC(=O)c2ccc(OCC4CC4)cn2)C3)CC1
InChIKey: JKGYIJWYIRACOM-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.54, ALogP 3.66, HBA 4, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(CN4C[C@@H]5CC[C@H]4C5)cc3C2)nc1
InChIKey: WCJZMMHLPUMBPX-FGCOXFRFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.6, ALogP 4.48, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(CNC[C@@H]4CCCO4)cc3C2)nc1
InChIKey: KNPIUXNUTJAQEI-PKTZIBPZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.58, ALogP 3.77, HBA 5, HBD 1, PSA 63.69, QED 0.57
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(CNCC4(C)CCOCC4)cc3C2)nc1
InChIKey: GRNNOSDSLLRRRW-XMMPIXPASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.64, ALogP 4.41, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CN(C(=O)c1ccc(OCC2CC2)cn1)[C@@H]1Cc2ccc(CN3CCCCC3)cc2C1
InChIKey: WEKKZAXUZUSJJF-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 419.57, ALogP 4.1, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): O=C1c2ccc(OC[C@@H]3CCCO3)cc2CCN1[C@@H]1Cc2ccc(CNC3CCCCC3)cc2C1
InChIKey: FCEXHPXYQMLRKJ-IAPPQJPRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 474.65, ALogP 4.83, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc([C@H]4CCCN4)cc3C2)cc1
InChIKey: RTGROIVTAHMGLW-ISKFKSNPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 392.54, ALogP 4.53, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CN1CCCC1c1ccc2c(c1)C[C@H](N(C)C(=O)c1ccc(OCC3CC3)cn1)C2
InChIKey: RKLNNMLXUKFPKO-CILPGNKCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Calcium Mobilization Assay: Calcium mobilization assay using MCHR1.
Measurement: IC50 = 1137 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.54, ALogP 3.88, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-DFQSSKMNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: JHKBBDALNAZURK-CEXWTWQISA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.45, ALogP 1.93, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: KKKHMKQUVHHTJX-GDAAHCPNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 388.44, ALogP 1.88, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1ccccc1
InChIKey: LBLSSIHBMJKAIZ-GDAAHCPNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 404.89, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: KLJDDHMAENWYIR-DZJPNTAKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 2.13, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-DZJPNTAKSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: ZFKPOKNTFMTPJB-VHYIGOAFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.92, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: VHBCENDEKXXWEY-HSALFYBXSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.49, ALogP 0.91, HBA 8, HBD 1, PSA 119.31, QED 0.74
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: KYTNNKTVWKSLGW-IJXRJRJASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.48, ALogP 0.86, HBA 8, HBD 1, PSA 119.31, QED 0.71
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1
InChIKey: OGRMAGULSQOTTD-IJXRJRJASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 472.93, ALogP 1.13, HBA 8, HBD 1, PSA 119.31, QED 0.65
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2CC[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: DRETYBQYKAFRPH-BHOULKKZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.52, ALogP 1.16, HBA 8, HBD 1, PSA 119.31, QED 0.72
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: RHGFQOZUQWCCRF-UEWVETAJSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.51, ALogP 1.1, HBA 8, HBD 1, PSA 119.31, QED 0.7
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-UEWVETAJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: BNTXXZPUXMSHRP-VWIQXFRCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 1.37, HBA 8, HBD 1, PSA 119.31, QED 0.63
Compound (SMILES): CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: CCMWMJVCRVOQCI-MJUUVYJYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.99, ALogP 1.76, HBA 8, HBD 1, PSA 119.31, QED 0.62
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-VXSCBNMQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): O=C(N[C@H](C(=O)N1C[C@@H](Cl)[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2ccnc2)c1
InChIKey: JPQIXMPQVCDFBY-FVTFTPSCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.96, ALogP 2.34, HBA 6, HBD 1, PSA 93.53, QED 0.68
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: GXCSFFZWKWHFDR-YKHRXLODSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 2.31, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
InChIKey: AWBHNFADBGSDNV-YKHRXLODSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 484.98, ALogP 2.58, HBA 6, HBD 1, PSA 93.53, QED 0.66
Compound (SMILES): O=C(NC(CC1CCCCC1)C(=O)N1CC[C@H]2OCC(=O)[C@H]21)c1ccccc1
InChIKey: ZDRBMNHVJWTCNG-IPNZSQQUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In Vitro Inhibition Assay: In vitro inhibition assay using cathepsin.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 384.48, ALogP 2.32, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(CN4CCOCC4)c3)n2n1)C1CC1
InChIKey: OAAYBVHGHNLLIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(N4CCOCC4)nc3)n2n1)C1CC1
InChIKey: ORELOVXEELCKJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.41, ALogP 1.98, HBA 7, HBD 1, PSA 84.65, QED 0.76
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(N4CCOCC4)cc3)n2n1)C1CC1
InChIKey: KMXIWNGMTSUUHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 363.42, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): C=CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: XGJCCYIQQWGXPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CBr)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: OQSRIANAPJZHQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.2, ALogP 3.63, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): CSCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UKJLMBLWPDZLHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.39, ALogP 3.6, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CC(=O)C(F)(F)F)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KWRGAOBTEJFQNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 3.76, HBA 4, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CS(=O)(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: NEOIDMZZPHMQGG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 2.21, HBA 6, HBD 1, PSA 98.25, QED 0.7
Compound (SMILES): CC(=O)OCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: QGCKIFPOMOIDBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.8, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): O=C(CO)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: WDXJRMDLJLFHJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.23, HBA 4, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CC(=O)SCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: JMAFKCNVKFAFKL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.4, ALogP 3.52, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): C/C(Nc1cccc(-c2cnc3ccccc3n2)c1)=C1/CCOC1=O
InChIKey: OVYDXXKVYSACFG-DTQAZKPQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 3.93, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CCOC(=O)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UTRHHFSIOSRYJG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 3.19, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2ccncc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KNEXQBOAZRVEDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.51, ALogP 3.45, HBA 6, HBD 1, PSA 74.25, QED 0.53
Compound (SMILES): O=C(CN1CCC(O)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: VECQMWJFKBDJJS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.69, HBA 5, HBD 2, PSA 78.35, QED 0.75
Compound (SMILES): O=C(CN1CCNCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: UZPNZHIJJIFKNM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.42, ALogP 2.14, HBA 5, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): NS(=O)(=O)CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: ICPUCFAQDXLBNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.41, ALogP 1.91, HBA 5, HBD 2, PSA 115.04, QED 0.72
Compound (SMILES): CCn1cc(-c2ccccc2)nc1C1CC1c1nc2c(C)ncc(C)n2n1
InChIKey: CISKNCAOUCLBQG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10 activity was measured using Scintillation Proximity Assay (SPA)-based methods. PDE10 catalyses the hydrolysis of the intracellular messenger adenosine 5′,8′-cyclic phosphate (cAMP) to the non-cyclic adenosine 5′-monophosphate (AMP).
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 358.45, ALogP 3.9, HBA 6, HBD 0, PSA 60.9, QED 0.56
Compound (SMILES): Cc1cc(C)n2nc(C3CC3c3nc(-c4ccccc4)cn3C)nc2n1
InChIKey: RDDGPEGWTDILLD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10 activity was measured using Scintillation Proximity Assay (SPA)-based methods. PDE10 catalyses the hydrolysis of the intracellular messenger adenosine 5′,8′-cyclic phosphate (cAMP) to the non-cyclic adenosine 5′-monophosphate (AMP).
Measurement: IC50 = 14.52 nM (pChEMBL 7.840000152587891)
Descriptors: MW 344.42, ALogP 3.41, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): CCCn1cc(-c2ccccc2)nc1C1CC1c1nc2c(C)ncc(C)n2n1
InChIKey: IJCQEHMWMZVVTK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition Assay: PDE10 activity was measured using Scintillation Proximity Assay (SPA)-based methods. PDE10 catalyses the hydrolysis of the intracellular messenger adenosine 5′,8′-cyclic phosphate (cAMP) to the non-cyclic adenosine 5′-monophosphate (AMP).
Measurement: IC50 = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 372.48, ALogP 4.29, HBA 6, HBD 0, PSA 60.9, QED 0.52
Compound (SMILES): N[C@H]1CCCC(F)(F)C1NC(=O)c1nc(-c2cnc3ccccn23)c(Cl)s1
InChIKey: NZQSJPMVPFYPKC-LLTODGECSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed in vitro using a Cdc25C biotinylated peptide substrate (Cell Signalling Technologies). The phosphopeptide product was quantitated using a Homogenous Time-Resolved Fluorescence (HTRF) assay system (Park et al., 1999, Anal. Biochem. 269:94-104).
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.87, ALogP 3.36, HBA 6, HBD 2, PSA 85.31, QED 0.69
Compound (SMILES): Cc1sc(C(=O)NC2[C@H](N)CCCC2(F)F)cc1-c1cnc2cccnn12
InChIKey: RBKSVWDPSJPWNC-ZGTOLYCTSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed in vitro using a Cdc25C biotinylated peptide substrate (Cell Signalling Technologies). The phosphopeptide product was quantitated using a Homogenous Time-Resolved Fluorescence (HTRF) assay system (Park et al., 1999, Anal. Biochem. 269:94-104).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.45, ALogP 3.01, HBA 6, HBD 2, PSA 85.31, QED 0.72
Compound (SMILES): N[C@@H]1CCCC(F)(F)C1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1
InChIKey: MIGBRRLWOHGMGM-OQHSHRKDSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed in vitro using a Cdc25C biotinylated peptide substrate (Cell Signalling Technologies). The phosphopeptide product was quantitated using a Homogenous Time-Resolved Fluorescence (HTRF) assay system (Park et al., 1999, Anal. Biochem. 269:94-104).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.51, ALogP 4.51, HBA 6, HBD 2, PSA 85.31, QED 0.46
Compound (SMILES): N[C@H]1CCCC(F)(F)C1NC(=O)c1cc(-c2cnc3cccnn23)cs1
InChIKey: VQUYUSDGYQLMQE-VPHXOMNUSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed in vitro using a Cdc25C biotinylated peptide substrate (Cell Signalling Technologies). The phosphopeptide product was quantitated using a Homogenous Time-Resolved Fluorescence (HTRF) assay system (Park et al., 1999, Anal. Biochem. 269:94-104).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.42, ALogP 2.7, HBA 6, HBD 2, PSA 85.31, QED 0.73
Compound (SMILES): CCc1sc(C(=O)NC2[C@H](N)CCCC2(F)F)cc1-c1cnc2cc(C)cnn12
InChIKey: WGNQNMPDQIMYJJ-YJJYDOSJSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: MARK3 activity was assayed in vitro using a Cdc25C biotinylated peptide substrate (Cell Signalling Technologies). The phosphopeptide product was quantitated using a Homogenous Time-Resolved Fluorescence (HTRF) assay system (Park et al., 1999, Anal. Biochem. 269:94-104).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.5, ALogP 3.57, HBA 6, HBD 2, PSA 85.31, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1-c1ccc2c(c1)CCC2NC(=O)C1(NC(=O)C(F)(F)F)CC1
InChIKey: YZQADYQMEREVHM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 446.43, ALogP 3.45, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): O=C(NC1(C(=O)NC2CCc3cc(-c4cc(Cl)cc(Cl)c4OCC(F)F)ccc32)CC1)C(F)(F)F
InChIKey: CHXHGDPPQTWZQN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 537.31, ALogP 5.62, HBA 3, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CCC2NC(=O)C1(NC(=O)C(F)(F)F)CC1
InChIKey: MBIKZIVONJGCJQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 480.87, ALogP 4.11, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: CIQDQPSLIUICPX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.89, ALogP 4.82, HBA 5, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: CIQDQPSLIUICPX-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 522.89, ALogP 4.82, HBA 5, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CC[C@@H]2NC(=O)C1(NC(=O)C(F)(F)F)COC1
InChIKey: MTFMCHRVVYXNMF-KRWDZBQOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 496.87, ALogP 3.34, HBA 5, HBD 2, PSA 93.73, QED 0.62
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)COC2)no1
InChIKey: KLNCTQVQTQNZGS-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.89, ALogP 4.06, HBA 6, HBD 2, PSA 106.35, QED 0.47
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)C(F)(F)F)COC2)n1
InChIKey: YOFLVURHBHANJB-KRWDZBQOSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 538.89, ALogP 2.89, HBA 7, HBD 2, PSA 111.03, QED 0.48
Compound (SMILES): O=C(NC1(C(=O)NC2CCCc3cc(-c4cc(Cl)cc(Cl)c4OCC(F)F)ccc32)CC1)C(F)(F)F
InChIKey: VWEXBIUSTBETLM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 551.34, ALogP 6.01, HBA 3, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc2c(c1)CCCC2NC(=O)C1(NC(=O)C(F)(F)F)CC1
InChIKey: RIOBXZSQDXGNJE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 494.9, ALogP 4.5, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: IAWVOODBIZSXKE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 536.91, ALogP 5.21, HBA 5, HBD 2, PSA 97.12, QED 0.44
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: HMJOZKNMJKJYHS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 523.87, ALogP 4.21, HBA 6, HBD 2, PSA 110.01, QED 0.48
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: JKQWZANTQIVDTL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 523.88, ALogP 3.05, HBA 7, HBD 2, PSA 114.69, QED 0.5
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: BRUUOQFUWNUOGV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 538.89, ALogP 4.66, HBA 6, HBD 2, PSA 106.35, QED 0.46
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: ULEVRJKNZJLMMK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 538.89, ALogP 3.49, HBA 7, HBD 2, PSA 111.03, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: RLZPVLDPNQNXFY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 540.88, ALogP 4.96, HBA 5, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3(C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: HJCJUXBDBHUVCI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 536.91, ALogP 4.99, HBA 5, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CCC3(C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: IJUBQVLOLZAVCN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 536.92, ALogP 3.83, HBA 6, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: SDJNJNHVRLVGFW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.86, ALogP 4.27, HBA 6, HBD 2, PSA 106.35, QED 0.48
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: WPZQFRGWZRSMKV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 524.86, ALogP 3.1, HBA 7, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1
InChIKey: INTUFYOHDOYBRZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 540.93, ALogP 4.98, HBA 6, HBD 2, PSA 97.12, QED 0.44
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)n1
InChIKey: JRXMTRHRQJCCHA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 540.93, ALogP 3.81, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)no1
InChIKey: XQRBXNACKNDXEL-NRFANRHFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 527, ALogP 5.67, HBA 6, HBD 2, PSA 106.35, QED 0.44
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(N)CC2)no1
InChIKey: MFMVOZVJMLNPKU-SFHVURJKSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.88, ALogP 4.1, HBA 5, HBD 2, PSA 94.04, QED 0.65
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3cncnc3)CC2)no1
InChIKey: PAUIXIOLYSEIEG-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 532.96, ALogP 4.36, HBA 7, HBD 2, PSA 122.9, QED 0.38
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)cn1
InChIKey: WJLDXLVGJQBDFE-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 562.99, ALogP 4.37, HBA 8, HBD 2, PSA 132.13, QED 0.34
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: FNFMOUAVCVSXID-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 532.96, ALogP 4.36, HBA 7, HBD 2, PSA 122.9, QED 0.38
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccno3)CC2)no1
InChIKey: RDGDPEKYNKOHFV-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 521.94, ALogP 4.56, HBA 7, HBD 2, PSA 123.15, QED 0.38
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3nnc(C)o3)CC2)no1
InChIKey: DLVZGEWWOWCZQG-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 536.95, ALogP 4.26, HBA 8, HBD 2, PSA 136.04, QED 0.37
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)on1
InChIKey: KYOLIWRJBMRTOA-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 551.96, ALogP 4.57, HBA 8, HBD 2, PSA 132.38, QED 0.34
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)no1
InChIKey: DHSJWRXSMQPZKV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 475.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 544.99, ALogP 5.8, HBA 6, HBD 2, PSA 106.35, QED 0.42
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(N)CC2)no1
InChIKey: OZETVGJPQDGYFE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.87, ALogP 4.24, HBA 5, HBD 2, PSA 94.04, QED 0.63
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cc(F)c43)CC2)cn1
InChIKey: FDGCWUJGJDWRLS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 580.98, ALogP 4.51, HBA 8, HBD 2, PSA 132.13, QED 0.33
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: HPCDTQWLMQWOIN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.95, ALogP 4.5, HBA 7, HBD 2, PSA 122.9, QED 0.36
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cc(F)c43)CC2)on1
InChIKey: RAPDCBCRJCIZDZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 569.95, ALogP 4.71, HBA 8, HBD 2, PSA 132.38, QED 0.33
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)no1
InChIKey: BLGPUKWHJXZTPQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 360.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 527.98, ALogP 5.06, HBA 7, HBD 2, PSA 119.24, QED 0.48
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(N)CC2)no1
InChIKey: STNBXDIHDUXATH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 590.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.87, ALogP 3.49, HBA 6, HBD 2, PSA 106.93, QED 0.66
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cnc43)CC2)on1
InChIKey: QDFIXHJNZHRIQL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.95, ALogP 3.96, HBA 9, HBD 2, PSA 145.27, QED 0.35
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: VKQZQIDNZZTHCQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 533.95, ALogP 3.76, HBA 8, HBD 2, PSA 135.79, QED 0.38
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)cnc43)CC2)cn1
InChIKey: SNCVXRFWMPIJGT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 563.98, ALogP 3.76, HBA 9, HBD 2, PSA 145.02, QED 0.34
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccno3)CC2)no1
InChIKey: OFBIENNCBQWFEJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 522.92, ALogP 3.95, HBA 8, HBD 2, PSA 136.04, QED 0.39
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(N)CC2)no1
InChIKey: NELJVFSIQMBCNA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 1529.6 nM (pChEMBL 5.820000171661377)
Descriptors: MW 428.85, ALogP 3.55, HBA 6, HBD 2, PSA 103.27, QED 0.66
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCC3NC(=O)C2(NC(=O)c3ccnnc3)CC2)no1
InChIKey: UFPMXLUTBQTILN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 534.94, ALogP 3.81, HBA 8, HBD 2, PSA 132.13, QED 0.38
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3COc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)cn1
InChIKey: WGIMYCFLPCKLAB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 564.96, ALogP 3.82, HBA 9, HBD 2, PSA 141.36, QED 0.34
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3COc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)CC2)on1
InChIKey: RQIRBNSHBCLESE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 553.93, ALogP 4.01, HBA 9, HBD 2, PSA 141.61, QED 0.35
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3cncnc3)COC2)no1
InChIKey: FNLYZFQVRYPOPT-QFIPXVFZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 548.96, ALogP 3.6, HBA 8, HBD 2, PSA 132.13, QED 0.37
Compound (SMILES): Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccno3)COC2)no1
InChIKey: CIQFRWAEJMYDAF-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 537.94, ALogP 3.8, HBA 8, HBD 2, PSA 132.38, QED 0.38
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)COC2)on1
InChIKey: IQUDIMJYXGNLDC-NRFANRHFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 551.96, ALogP 4.1, HBA 8, HBD 2, PSA 132.38, QED 0.37
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)N[C@H]3CCc4cc(-c5cc(Cl)cc(F)c5-c5noc(C)n5)ccc43)COC2)on1
InChIKey: RYMCKAQYHQAPMB-FQEVSTJZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 567.96, ALogP 3.8, HBA 9, HBD 2, PSA 141.61, QED 0.34
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)OC(C)(C)C)CC2)n1
InChIKey: IIMPAUOPPFMYKX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 527.99, ALogP 3.89, HBA 8, HBD 2, PSA 123.92, QED 0.52
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(N)CC2)n1
InChIKey: MDKZHOJYEIZDMH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 210.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.87, ALogP 2.33, HBA 7, HBD 2, PSA 111.61, QED 0.66
Compound (SMILES): COc1ncc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)cn1
InChIKey: MNSIVJGXSIVXGB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 563.98, ALogP 2.6, HBA 10, HBD 2, PSA 149.7, QED 0.35
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CCC3NC(=O)C2(NC(=O)c3ccno3)CC2)n1
InChIKey: QNVIMPQAFIYICG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 522.93, ALogP 2.79, HBA 9, HBD 2, PSA 140.72, QED 0.39
Compound (SMILES): Cc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)on1
InChIKey: DNZZUJBLUHTHMB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.96, ALogP 3.09, HBA 9, HBD 2, PSA 140.72, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CCc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)cnc43)CC2)on1
InChIKey: MIJKUFVQFDMZAW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 552.95, ALogP 2.79, HBA 10, HBD 2, PSA 149.95, QED 0.35
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(N)CC2)n1
InChIKey: YCYBPINOGLKAOI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 264.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.92, ALogP 3.09, HBA 7, HBD 2, PSA 98.72, QED 0.64
Compound (SMILES): Cc1nnc(C(=O)NC2(C(=O)NC3CSc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)ccc43)CC2)o1
InChIKey: XRYUXASBLSDNDZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 555, ALogP 3.25, HBA 10, HBD 2, PSA 140.72, QED 0.37
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)c3cncnc3)CC2)n1
InChIKey: QIUGDRUGWFFHGP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 551.01, ALogP 3.35, HBA 9, HBD 2, PSA 127.58, QED 0.37
Compound (SMILES): Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SCC3NC(=O)C2(NC(=O)c3ccno3)CC2)n1
InChIKey: LXQWSJLJIHTFOW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.98, ALogP 3.55, HBA 9, HBD 2, PSA 127.83, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2(C(=O)NC3CSc4cc(-c5cc(Cl)cc(F)c5-c5nnn(C)n5)ccc43)CC2)on1
InChIKey: HOONOQPHTXFQCK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding Assay: Binding assay using Bradykinin-1 receptor.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 570.01, ALogP 3.56, HBA 10, HBD 2, PSA 137.06, QED 0.34