lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2cnc(OC(C)C)nc2)cc1
InChIKey: LTBMBCDLCOTJSV-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nn2)cc1
InChIKey: APNVLKPTTKDDIK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 3.51, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CC(=O)NC(C)CCc1ccc(OC2=NCC(OC(C)C)N=C2)cc1
InChIKey: OZBDMJFOUOENCC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.44, ALogP 2.76, HBA 5, HBD 1, PSA 72.28, QED 0.83
Compound (SMILES): CC(CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1)NC=O
InChIKey: PTOSUWZZOPTDOD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.41, ALogP 3.73, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)NC(C)CCc1ccc(Oc2ccc(OC(C)C)nc2)cc1
InChIKey: XZINCLNTAXQIEI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of N-terminal His-tagged human recombinant ACC1 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.44, ALogP 4.34, HBA 5, HBD 1, PSA 69.68, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](C)CC[C@H]1CC[C@H](Oc2ccc(OC(C)C)nc2)CC1
InChIKey: BGSSITZNPKHFTP-SZMVWBNQSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of N-terminal His-tagged human recombinant ACC2 expressed in high five insect cells by ATP consumption assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.49, ALogP 4.11, HBA 4, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): NCc1c[nH]c2ccc(F)cc12
InChIKey: LGLWMSAHNFEOHJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 164.18, ALogP 1.77, HBA 1, HBD 2, PSA 41.81, QED 0.66
Compound (SMILES): CCN(CC)Cc1c[nH]c2ccc(F)cc12
InChIKey: VOOUPDDJOZTCSD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 220.29, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: AWTPQMDTRQRTGS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 247.32, ALogP 2.05, HBA 2, HBD 1, PSA 22.27, QED 0.88
Compound (SMILES): CNCCc1c[nH]c2ccc(F)cc12
InChIKey: AERGOPGHMOKOEI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 192.24, ALogP 2.07, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CCNCCc1c[nH]c2ccc(F)cc12
InChIKey: GKPVFLDXGOMXHI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 206.26, ALogP 2.46, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: PMEDGACUJJCVSG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 220.29, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: NONLJDVFYRBQIM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 234.32, ALogP 3.24, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(F)cc12
InChIKey: BXYDWQABVPBLBU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(F)cc12
InChIKey: LBJIPBJDJFZKIQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
InChIKey: ORCITSDDHKMOSI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 232.3, ALogP 2.95, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: DYSROFDKMYNIJI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.34, ALogP 2.1, HBA 2, HBD 1, PSA 22.27, QED 0.91
Compound (SMILES): NCCCc1c[nH]c2ccc(F)cc12
InChIKey: JBFFCANWDYAYFN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.77
Compound (SMILES): CNCCCc1c[nH]c2ccc(F)cc12
InChIKey: FHVZMYFHYNYNKX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 206.26, ALogP 2.46, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: HXOBAHABYJFGPI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 220.29, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: DEEFEXAYMWHFED-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 234.32, ALogP 3.24, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CCCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: MQFZSQWLAAKTRJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 248.34, ALogP 3.63, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCN(CC)CCCc1c[nH]c2ccc(F)cc12
InChIKey: HOTFFUYSAGCIFI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 248.34, ALogP 3.58, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCCC3)c2c1
InChIKey: QDEHZSXIYWSRIW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 246.33, ALogP 3.34, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: LTTKAOBFCJWJLA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 275.37, ALogP 2.49, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): NCCCCc1c[nH]c2ccc(F)cc12
InChIKey: PMRAIFHQGIJTTP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): NCCCCCc1c[nH]c2ccc(F)cc12
InChIKey: GBOWZEQKUVRLJV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 220.29, ALogP 2.98, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): NCCCCCCc1c[nH]c2ccc(F)cc12
InChIKey: HOAAGGYRWKCCMG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO mediated LDL oxidation using MPO/Cl-/H2O2 system
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 234.32, ALogP 3.37, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-JWHSEANYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-QJMUACLXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-AFEMGARHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-IYKCXZOTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-VQBNRDDPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-WQPOGKBISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-HCYPHWKYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-UMKWPMFHSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-FCIYRXCYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CC1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: JWMNZSVRCJPIDT-SPVJQLENSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Activity at rat recombinant full length VDR expressed in rat ROS 17/2.8 cells transfected with 24-hydroxylase gene promoter assessed as transcriptional activation after 16 hrs by luciferase reporter gene assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 404.64, ALogP 5.39, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCCC1
InChIKey: LMWSFHNYYHRQTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.34, ALogP 3.12, HBA 3, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): c1nc(N2CCCCC2)c2cc[nH]c2n1
InChIKey: CCLPCRBBSXRSNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.95, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC1CCC(C)N1c1ncnc2[nH]ccc12
InChIKey: OBTMEDIKWQTUGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.29, ALogP 2.34, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): c1nc(N2CCC3CCCCC32)c2cc[nH]c2n1
InChIKey: JKLNAJIHZIIHPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 242.33, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCC1
InChIKey: IQELVAHZGXJFFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 216.29, ALogP 2.34, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: UCOZXARHJOLLFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 230.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCCCC1
InChIKey: RKLMARNVJRXNBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.37, ALogP 3.51, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1
InChIKey: VPKQGLHLFZPKJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 244.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): C[C@@H]1CCN(S(=O)(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: IQGBQQYFBCFKHW-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged human JAK2 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.42, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)N2CC[C@@H](C)[C@@H](N(C)c3ncnc4[nH]ccc34)C2)sn1
InChIKey: XZXYNRDSRVDEFY-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged human JAK2 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 385.5, ALogP 3.1, HBA 6, HBD 2, PSA 90.04, QED 0.72
Compound (SMILES): C[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: AVRPPQPEZXXZIO-DYVFJYSZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged human JAK2 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 371.44, ALogP 3.58, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): C[C@@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: CCOHWQFOFWCBMH-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged human JAK2 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 303.37, ALogP 0.62, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): CC1CCN(C(=O)C2CCN(Cc3ccccc3)C2=O)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: CKODHKNZMAPUTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 7140 nM (pChEMBL 5.145999908447266)
Descriptors: MW 446.56, ALogP 2.68, HBA 5, HBD 1, PSA 85.43, QED 0.61
Compound (SMILES): CC1CCN(C(=O)C2CCC(=O)C2)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: XLWYJSMYNALODL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.44, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): CC1CCN(C(=O)c2ccsc2)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: CFQZFXWCFBDZIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.47, ALogP 3.01, HBA 5, HBD 1, PSA 65.12, QED 0.78
Compound (SMILES): CC1CCN(C(=O)C2CCOC2)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: IGNOXKOLEZVMMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 1.67, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): CC1CCN(C(=O)CS(C)(=O)=O)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: BUNOUGVLAYVGAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.46, ALogP 0.68, HBA 6, HBD 1, PSA 99.26, QED 0.86
Compound (SMILES): C[C@@H]1CCN(C(=O)CC2CC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: WCEMRCSQVJUUEL-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.43, ALogP 2.43, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): C[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: MTRMACOHLXKTOY-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 355.36, ALogP 2.58, HBA 4, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CC1CCN(C(=O)C(C)(C)C#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: VWSCLEOQSBFMNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 340.43, ALogP 2.18, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CC(C#N)C(=O)N1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HTHSDNKHQYZZDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged human JAK1 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.4, ALogP 1.79, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: ZRURMLHGCOJTNX-HKWRFOASSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 expressed in HEK cells in presence of glutamate EC80 concentration by Ca2+ functional assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.75, ALogP 3.31, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C23CC2/C(=N\O)c2ccccc2O3)cc1
InChIKey: VKCTUZKPBYSTDW-SILNSSARSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 expressed in HEK cells in presence of glutamate EC80 concentration by Ca2+ functional assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 308.34, ALogP 2.96, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)C23CC2/C(=N\O)c2ccccc2O3)cc1
InChIKey: VRGVOWFKLSZRDR-SILNSSARSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 expressed in HEK cells in presence of glutamate EC80 concentration by Ca2+ functional assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.34, ALogP 2.66, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(C(=O)c1ccccn1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SRWJPUABGKSYDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.23, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.5
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
InChIKey: RDOABIAZOLNWOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: GLCQEOZJIBWSEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 398.34, ALogP 4.42, HBA 4, HBD 1, PSA 76.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: QIDANWKMRYXCIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.37, ALogP 3.71, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)c(F)c1
InChIKey: VKADJXFVMMMPTO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 366.32, ALogP 3.68, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
InChIKey: BYBMWNKCEVPSIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.16, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: YGYRHHWEACSNQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.41, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1cccc(Cl)c1
InChIKey: SDCVFMLIVHISGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.79, ALogP 4.05, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: BAOHDGHDGBREJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 3.34, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)cc1
InChIKey: BSDRZEMIISFQSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 3.54, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: VHEGBHRCHSDJHJ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon plot
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
InChIKey: UZJCBXIOEQNDPF-MRXNPFEDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 422.55, ALogP 2.73, HBA 6, HBD 2, PSA 99.88, QED 0.54
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCc2ccccc2)cc1S(N)(=O)=O
InChIKey: ZGUOYAOEHJPFST-LJQANCHMSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.59, ALogP 3.52, HBA 6, HBD 2, PSA 99.88, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIKey: CPWQIBJELMVKCH-CQSZACIVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Alpha-1B adrenoceptor in Wistar rat spleen assessed as phenylephrine induced contractions after 30 mins
Measurement: Kd = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.49, ALogP 2.88, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-BIENJYKASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at Alpha-1B adrenoceptor in Wistar rat spleen assessed as phenylephrine induced contractions after 30 mins
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H]2Oc3ccccc3O[C@@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-LPMFXHHGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A adrenoceptor in Wistar rat vas deferens assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCOCC3)cc2C1)C(F)(F)F
InChIKey: PSDSFAHHQSHIOM-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.52, ALogP 3.41, HBA 6, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIKey: NKRSPRREAOOIMI-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.86, ALogP 4.23, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C1)C(F)(F)F
InChIKey: DREROUCGWXWKPP-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 413.42, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F
InChIKey: ZJTJVQCPJFQLHB-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 481.41, ALogP 4.59, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccc3)cc2C1)C(F)(F)F
InChIKey: JOLOIRNKELNRQF-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.52, ALogP 5.24, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIKey: JTOKNMGNPHJFLY-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.44, ALogP 3.58, HBA 5, HBD 0, PSA 72.91, QED 0.71
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCCC3)cc2C1)C(F)(F)F
InChIKey: GTRGRYKYZLBMTL-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.52, ALogP 4.18, HBA 5, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1)C(F)(F)F
InChIKey: PGCHCAHHIBWCPB-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 511.57, ALogP 3.33, HBA 6, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): Cc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIKey: RZTNZANVFQAZHA-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 427.44, ALogP 3.88, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): COc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIKey: GHFAIKMTCXYODU-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 443.44, ALogP 3.58, HBA 5, HBD 0, PSA 72.91, QED 0.71
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F
InChIKey: KZTUEUOKPCKYBS-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.43, ALogP 3.45, HBA 5, HBD 0, PSA 87.47, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1)C(F)(F)F
InChIKey: DSFRGIKAQFSVOE-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1)C(F)(F)F
InChIKey: CNUSCWXBRLDDER-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)nc2C1)C(F)(F)F
InChIKey: AKNCSOCWJLAUDN-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F
InChIKey: GXJKYQIAVVFXIE-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.5, ALogP 4.64, HBA 5, HBD 0, PSA 76.57, QED 0.52
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)C(F)(F)F
InChIKey: XICAQVBMJIEJFN-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.5, ALogP 4.64, HBA 5, HBD 0, PSA 76.57, QED 0.52
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCCCO3)cc2C1)C(F)(F)F
InChIKey: NDZBXHIFLMZLMT-ZDGMYTEDSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 497.54, ALogP 4.82, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1)C(F)(F)F
InChIKey: IHLMQHFPWQMCHB-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.54, ALogP 4.47, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIKey: FMDCETZXKXBSAU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 428.43, ALogP 3.45, HBA 5, HBD 0, PSA 76.57, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIKey: SPASPLFBANPFIF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.57, ALogP 3.93, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIKey: KKVWTQYWUKZMBL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.46, ALogP 3.69, HBA 5, HBD 0, PSA 76.57, QED 0.71
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1
InChIKey: NUSVQLKNXPBOPF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 390.32, ALogP 2.64, HBA 5, HBD 2, PSA 113.23, QED 0.7
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccccc3C(F)(F)F)c2)n1
InChIKey: VPQNAOYBUITQEX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 374.32, ALogP 2.76, HBA 4, HBD 2, PSA 104, QED 0.73
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1
InChIKey: MIGUNWYRDMCMDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 by VIPR assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.32, ALogP 3.77, HBA 4, HBD 2, PSA 104, QED 0.6
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1
InChIKey: HGMBLKLOKFTAOU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 408.31, ALogP 2.77, HBA 5, HBD 2, PSA 113.23, QED 0.63
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: MFMKNWRHVZVDBH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 472.35, ALogP 3.45, HBA 5, HBD 2, PSA 113.23, QED 0.51
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(OC(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: FCXMXLXAUSDGLN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 538.35, ALogP 4.21, HBA 6, HBD 2, PSA 122.46, QED 0.42
Compound (SMILES): NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cccc(C(F)(F)F)c3OCC(F)(F)C(F)(F)F)c2)n1
InChIKey: LQBHOJPQVSFKSZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by VIPR assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 522.35, ALogP 4.33, HBA 5, HBD 2, PSA 113.23, QED 0.45
Compound (SMILES): CCC(C)C(NC(=O)c1ccccc1)C(=O)N1CCc2ccccc21
InChIKey: ZVJMRPCDQIPYRL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC
Measurement: Kd = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 336.44, ALogP 3.42, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCCCNc1nc2ccccc2n1CC(=O)N1CCc2ccccc21
InChIKey: TXARLPNMGYRMFZ-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.45, ALogP 3.84, HBA 4, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)NC4CCCC4)sc3nc12
InChIKey: KHNIGIBKPXEMDL-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC assessed as inhibition of PrPC protein conversion to PrPSc by Western blot
Measurement: EC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 325.44, ALogP 4.01, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc2cc3c(cc2nc1SCCN1CCCCC1)OCCO3
InChIKey: VGMUYOYHJSNUON-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04273
Assay: Binding affinity to Syrian hamster PrPC
Measurement: Kd = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 344.48, ALogP 3.89, HBA 5, HBD 0, PSA 34.59, QED 0.79
Compound (SMILES): CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: GJCHIBBCHWAZCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 1496.2 nM (pChEMBL 5.829999923706055)
Descriptors: MW 377.27, ALogP 4.42, HBA 4, HBD 1, PSA 51.85, QED 0.72
Compound (SMILES): CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: ZOTYAJXIEVKGPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 795.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.3, ALogP 4.81, HBA 4, HBD 1, PSA 51.85, QED 0.61
Compound (SMILES): CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: FVRAHOUSXRPGHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 205.9 nM (pChEMBL 6.690000057220459)
Descriptors: MW 405.33, ALogP 5.2, HBA 4, HBD 1, PSA 51.85, QED 0.55
Compound (SMILES): Cc1c(C(=O)NCCCCCO)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: FXIMAZQXUVYWEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 2344.4 nM (pChEMBL 5.630000114440918)
Descriptors: MW 421.33, ALogP 4.17, HBA 5, HBD 2, PSA 72.08, QED 0.54
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C
InChIKey: CMKFIMKZZCVGHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells
Measurement: Ki = 383.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.36, ALogP 5.59, HBA 4, HBD 1, PSA 51.85, QED 0.48