lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccccc2)c(Cl)c1
InChIKey: UZAWEJYDDVDFJD-WJDWOHSUSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.83, ALogP 4.49, HBA 3, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCc2ccccc2)c(Cl)c1
InChIKey: LESPYGVLVDGDPF-ATVHPVEESA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.86, ALogP 4.88, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCc2ccccc2)c(Cl)c1
InChIKey: YIHNCMPGHXEKBB-AQTBWJFISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 387.89, ALogP 5.27, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccccc2)cc1Cl
InChIKey: LRUBWDZMLPTIIZ-NVNXTCNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 345.81, ALogP 4.45, HBA 3, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccccc2)cc1Cl
InChIKey: POQGXXUFSMAEBW-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 359.83, ALogP 4.49, HBA 3, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCc2ccccc2)cc1Cl
InChIKey: VLCAALZLZMMXOD-BOPFTXTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.86, ALogP 4.88, HBA 3, HBD 1, PSA 58.89, QED 0.58
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCCCc2ccccc2)cc1Cl
InChIKey: PJWTZIVFCWTTES-PDGQHHTCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 387.89, ALogP 5.27, HBA 3, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CFPONYZAVITLFJ-NEKDWFFYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 454.61, ALogP 5.04, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: WBSSDHOOPHTOCP-RBISFHTESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 489.06, ALogP 5.69, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GSCSSGYOAYJJIU-RBISFHTESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 489.06, ALogP 5.69, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): C[C@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-RBISFHTESA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H](C[C@H](C)O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VTCRXKGSWHHHRX-PWUYWRBVSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 468.64, ALogP 5.35, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CFPONYZAVITLFJ-QDPGVEIFSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.61, ALogP 5.04, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): C[C@@H](O)C[C@H](C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: YILCVYZMGWZDMI-SKCUWOTOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 472.6, ALogP 5.18, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H](C[C@@H](C)O)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VTCRXKGSWHHHRX-FUFSCUOVSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 468.64, ALogP 5.35, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1
InChIKey: QHHLOQUILWIHPD-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 428.58, ALogP 4.51, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: MOVIWRDBUGATOV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: SWYDTHIAMWZQFL-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 463.02, ALogP 5.16, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: HTCBPZDCLWJCEI-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.57, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: VEPFRORGXQDQSV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 442.6, ALogP 4.82, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1
InChIKey: DINGUEBHCAGFJR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 430.59, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BXRZLTFFZLBNLH-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 465.04, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: OWBCQWKVXPTWNE-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 465.04, ALogP 5.25, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCO)C(=O)NCc1ccc(F)cc1
InChIKey: SCSYZVGTVGSWHO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 448.58, ALogP 4.74, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: RYBSEJJKRWIQHV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 444.62, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: YSYQQVYTALDEBG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.57, ALogP 4.26, HBA 3, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: JNYNQGYEOCHGSW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: AGZVNMPXTHSCIH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 451.01, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)NCCCC(c1ccccc1)c1ccccc1
InChIKey: QCMRWJQKOMPJOC-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.56, ALogP 4.39, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)NCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: IMMJZNNHCPCRRW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 430.59, ALogP 4.56, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: TWSOJFGJOGAQAX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 440.59, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1Cl)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CNIIPZZSJXBPPG-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake stably transfected in HEK293 cells
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 475.03, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: WQOZEWRVEYRTTA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 475.03, ALogP 5.31, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(CCO)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: GKPAFQFQYVEMJQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 458.58, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DFHUIBOWKKVBAK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Binding affinity to mouse GAT1 stably transfected in HEK293 cells by NO-711 binding assay
Measurement: Ki = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 454.61, ALogP 4.96, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): COC(=O)/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1
InChIKey: JAXCRQBPGSFOHJ-ZPASOVNYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B-mediated pNPP hydrolysis
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.49, ALogP 5.92, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): C/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1
InChIKey: UJUWZMUCEGGBOH-YBJPMODXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B-mediated pNPP hydrolysis
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 272.48, ALogP 6.76, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)/C1=C\C=C(\C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIKey: SSRWHVBVQPAITB-YJXXDLRASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B-mediated pNPP hydrolysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 360.45, ALogP 3.83, HBA 5, HBD 0, PSA 69.67, QED 0.7
Compound (SMILES): C/C1=C/C=C(/C(C)C)CCC2=CCC[C@](C)(OC2=O)C(=O)CC1
InChIKey: PSZUHEPXMXTNIL-VYZDZDEQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B-mediated pNPP hydrolysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 316.44, ALogP 4.68, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@H](N)Cc1ccccc1
InChIKey: JZVKKINJQVNOLE-CABCVRRESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.42, ALogP 1.22, HBA 5, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CC(=O)[C@H](N)Cc1ccccc1
InChIKey: UCNDAUWASSYIJG-MSOLQXFVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.43, ALogP 1.42, HBA 5, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): COC(=O)[C@@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)c1ccccc1
InChIKey: SLUABCHXYGFOEE-APWZRJJASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.41, ALogP 1.55, HBA 5, HBD 2, PSA 98.49, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: FVTRXKYENWCHFK-KGLIPLIRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.39, ALogP 1.13, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CKEZVFUZSSYTSZ-SJORKVTESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 354.41, ALogP 1.33, HBA 4, HBD 3, PSA 109.49, QED 0.59
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: IFXIMUGGDPSTAO-QAPCUYQASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig microsomal aminopeptidase N using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 340.38, ALogP 1.46, HBA 4, HBD 3, PSA 109.49, QED 0.63
Compound (SMILES): CC(C)(O)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: GNSTZGWRZZSODE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.65, ALogP 4.05, HBA 8, HBD 2, PSA 90.4, QED 0.43
Compound (SMILES): Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ncc34)nc21
InChIKey: YEDVUXCWDIADJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 490.61, ALogP 2.73, HBA 9, HBD 2, PSA 108.22, QED 0.44
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCC2CCCCC2)cc1Cl
InChIKey: DTIJCEKDYNVTSI-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 365.88, ALogP 5.22, HBA 3, HBD 1, PSA 58.89, QED 0.73
Compound (SMILES): CC(C)OCCOc1ccc(/C=C2\SC(=O)NC2=O)c(Cl)c1
InChIKey: HYYBRMXOWPKMOL-QPEQYQDCSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 341.82, ALogP 3.47, HBA 5, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCCc2ccccn2)cc1Cl
InChIKey: DFSGKRDFJGSBOP-DHDCSXOGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 8915 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.82, ALogP 3.88, HBA 4, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2Cl)S1
InChIKey: MTKVFVBAKMUURF-CHHVJCJISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 390.8, ALogP 4.15, HBA 6, HBD 1, PSA 98.54, QED 0.47
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCC3CCCC3)cc2Cl)S1
InChIKey: RAWVDFCEIKLHJZ-DHDCSXOGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.86, ALogP 4.62, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCCOC3CCCCC3)cc2Cl)S1
InChIKey: MCXQGSDJAYKXQT-YBEGLDIGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human GST-fused 15-PGDH expressed in Escherichia coli BL21 using PGE2 as substrate assessed as formation of NADH by fluorescence spectrophotometric analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.88, ALogP 4.39, HBA 5, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1
InChIKey: SODRMNXUKXCMPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 560.66, ALogP 1.12, HBA 11, HBD 1, PSA 140.53, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(C(=O)N3CCN(C(C)(C)C(N)=O)CC3)c(C)c2n1
InChIKey: QTICLDNEBJPUTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 576.73, ALogP 2.76, HBA 10, HBD 1, PSA 122.71, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C(=O)N3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: KVHVEZBOOQCIIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.65, ALogP 2.72, HBA 10, HBD 1, PSA 114.43, QED 0.42
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: MDHQOWGCIBPNHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 579.73, ALogP 1.8, HBA 12, HBD 0, PSA 114.51, QED 0.33
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: PVAHRMVXBZGNMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 565.7, ALogP 1.77, HBA 12, HBD 1, PSA 123.3, QED 0.37
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIKey: KMGKVECMDLRSGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.72, ALogP 2.15, HBA 11, HBD 0, PSA 111.27, QED 0.35
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIKey: CCKGQFBDWRPMPC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 503.61, ALogP 2.38, HBA 10, HBD 1, PSA 106.23, QED 0.43
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CN(C(=O)C(C)C)C3)n(C)c2n1
InChIKey: NAKXCFBVYFGHFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B cell preincubated for 1 hr by flow cytometry
Measurement: IC50 = 9.96 nM (pChEMBL 8)
Descriptors: MW 502.62, ALogP 2.76, HBA 9, HBD 0, PSA 94.2, QED 0.4
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C)c(Br)c(=O)[nH]1
InChIKey: YVYYGXVJOWRIKJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 485.4, ALogP 2.23, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CCC)c(Br)c(=O)[nH]1
InChIKey: HUXIRPTUIBCBEG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 513.46, ALogP 2.88, HBA 6, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CCCCCCCCc1nc(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)[nH]c(=O)c1Br
InChIKey: RHPCTAOHQBBFKL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 569.57, ALogP 4.44, HBA 6, HBD 1, PSA 95.6, QED 0.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(-c2ccccc2)c(Br)c(=O)[nH]1
InChIKey: YHWLMQGTLBKBSG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 533.45, ALogP 3.2, HBA 6, HBD 1, PSA 95.6, QED 0.52
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(F)(F)F)c(Br)c(=O)[nH]1
InChIKey: BNVVNGDAZLXJFF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 539.37, ALogP 2.94, HBA 6, HBD 1, PSA 95.6, QED 0.61
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: CYCWKYANIRFUON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 512.47, ALogP 4.53, HBA 5, HBD 1, PSA 92.36, QED 0.59
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: NOFJASKGJYPFBW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 500.42, ALogP 3.13, HBA 6, HBD 1, PSA 101.59, QED 0.63
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: RYRLAIZUMROFRN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 575.53, ALogP 4.62, HBA 6, HBD 1, PSA 95.6, QED 0.42
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(CC)CC)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: ZHCKIBXIXQCDOF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.43, ALogP 4.14, HBA 5, HBD 1, PSA 92.36, QED 0.58
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: HIEBSPLRWFLZPT-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 528.43, ALogP 3.35, HBA 6, HBD 2, PSA 129.66, QED 0.54
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: UALMJAGSIJNOTF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 543.48, ALogP 2.72, HBA 7, HBD 2, PSA 113.62, QED 0.47
Compound (SMILES): CCCOc1ccc(S(=O)(=O)NCCN(CC)CC)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: YKIMYROBNZZIQH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 529.5, ALogP 3.73, HBA 6, HBD 2, PSA 104.39, QED 0.43
Compound (SMILES): CCCOc1ccc(C(=O)CN2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: WTKMCYZVMOTXKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 491.43, ALogP 3.54, HBA 6, HBD 1, PSA 78.53, QED 0.57
Compound (SMILES): CCCOc1ccc(C(=O)CN2CCOCC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: ZPMVRFHFNBAXDM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 478.39, ALogP 3.63, HBA 6, HBD 1, PSA 84.52, QED 0.58
Compound (SMILES): CCCOc1ccc(NS(C)(=O)=O)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: ABPWYKOHDNIBTQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.35, ALogP 3.48, HBA 5, HBD 2, PSA 101.15, QED 0.68
Compound (SMILES): CCCOc1ccc(NC(=S)Nc2ccccc2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: YNNDKGLLXWRWSE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.45, ALogP 5.92, HBA 4, HBD 3, PSA 79.04, QED 0.35
Compound (SMILES): CCCOc1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: DOBGVDGBLMSEKY-QLHHPHAVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 528.4, ALogP 1.32, HBA 9, HBD 6, PSA 157.16, QED 0.3
Compound (SMILES): CCCOc1ccc(NC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1
InChIKey: DOBGVDGBLMSEKY-QAGZSRQJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 528.4, ALogP 1.32, HBA 9, HBD 6, PSA 157.16, QED 0.3
Compound (SMILES): O=c1sc2ccccc2n1CCCN1CCCCCC1
InChIKey: UWTZJGJBIRFIML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 290.43, ALogP 3.33, HBA 4, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1sc2ccccc2n1CCCCN1CCCCCC1
InChIKey: COWJQEUWDLBTLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 304.46, ALogP 3.72, HBA 4, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: OATAFOSOEAZGEK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.92, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: STBLFBLDGSWOEM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.95, ALogP 4.25, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: HIFJFKUAMBPYFD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.92, ALogP 4.28, HBA 4, HBD 0, PSA 24.3, QED 0.64
Compound (SMILES): Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UMGYDBQRRRBPHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.95, ALogP 4.67, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Clc1ccc(-n2cc(CCCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MKRMGDJUMMLQKR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prozosin from alpha1B adrenoreceptor in rat liver membranes after 45 mins by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 408.98, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2nnc(S)n2-c2ccccc2)cs1
InChIKey: KLVDOELGSHWWAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 359.44, ALogP 2.58, HBA 8, HBD 1, PSA 80.98, QED 0.73
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2nnc(S)n2-c2ccc(Cl)cc2)cs1
InChIKey: ZGZXYLMBZYLZOY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.88, ALogP 3.23, HBA 8, HBD 1, PSA 80.98, QED 0.69
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2csc(N(C(C)=O)C(C)=O)n2)cc1
InChIKey: ZQUCRTOPWQUGSQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.46, ALogP 2.59, HBA 9, HBD 1, PSA 90.21, QED 0.69
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2csc(N(C(C)=O)C(C)=O)n2)c(OC)c1
InChIKey: RRXWARHMFMEOID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.49, ALogP 2.6, HBA 10, HBD 1, PSA 99.44, QED 0.63
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: IQVDUYFTRWLLQN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.53, ALogP 4.37, HBA 9, HBD 1, PSA 90.21, QED 0.45
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc(-c2nnc(S)n2-c2ccc(Cl)cc2)cs1
InChIKey: TYWDAXUZHQURGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445, ALogP 5.14, HBA 7, HBD 3, PSA 67.66, QED 0.3
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2csc(NC(=S)Nc3ccccc3)n2)cc1
InChIKey: BDUWTRDMIFHQCQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 440.58, ALogP 4.5, HBA 8, HBD 3, PSA 76.89, QED 0.31
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2csc(NC(=S)Nc3ccccc3)n2)c(OC)c1
InChIKey: VAYZCKOXESGWHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.61, ALogP 4.51, HBA 9, HBD 3, PSA 86.12, QED 0.28
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2csc(NC(=S)Nc3ccccc3)n2)cc1
InChIKey: XZULQNOEGSOKMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 4.8, HBA 7, HBD 3, PSA 67.66, QED 0.32
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cs1
InChIKey: DWGRKPJMGVTTSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 502.65, ALogP 6.28, HBA 8, HBD 3, PSA 76.89, QED 0.19
Compound (SMILES): Nc1nc(-c2nnc(S)n2-c2ccc(Cl)cc2)cs1
InChIKey: OUJMPLIIVYZEBO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 309.81, ALogP 2.92, HBA 7, HBD 2, PSA 69.62, QED 0.71
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1csc(N)n1
InChIKey: JSUODCGFALNEPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.39, ALogP 2.27, HBA 8, HBD 2, PSA 78.85, QED 0.73
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2csc(N)n2)cc1
InChIKey: BPHPWEOHICVOMQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 305.39, ALogP 2.27, HBA 8, HBD 2, PSA 78.85, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2csc(N)n2)cc1
InChIKey: FWVYOIGVPSHPBB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR measured every 1 min for 10 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 289.39, ALogP 2.57, HBA 7, HBD 2, PSA 69.62, QED 0.71
Compound (SMILES): O=c1sc2ccccc2n1CCCCCN1CCCCCC1
InChIKey: SKFFOTGITYTQMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.49, ALogP 4.11, HBA 4, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): O=c1sc2ccccc2n1CCCCCCN1CCCCCC1
InChIKey: HNEVCNPSSGOXJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 332.51, ALogP 4.5, HBA 4, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): Cl.O=c1sc2ccccc2n1CCN1CCCC1
InChIKey: WKMAGPMWAWIRHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 248.35, ALogP 2.16, HBA 4, HBD 0, PSA 25.24, QED 0.83
Compound (SMILES): Cl.O=c1sc2ccccc2n1CCN1CCCCCCC1
InChIKey: IKZLEEAAPQZGEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 290.43, ALogP 3.33, HBA 4, HBD 0, PSA 25.24, QED 0.87
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
InChIKey: HWLXQCIHHQWINI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 332.47, ALogP 3.53, HBA 5, HBD 0, PSA 42.31, QED 0.79
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1
InChIKey: QRCHMSBQJZWJDN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 346.5, ALogP 3.92, HBA 5, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIKey: DQBDGGPNFSFTOA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 360.52, ALogP 4.31, HBA 5, HBD 0, PSA 42.31, QED 0.55
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCN1CCCCCC1
InChIKey: FRVBSEQRBPHSJF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 374.55, ALogP 4.7, HBA 5, HBD 0, PSA 42.31, QED 0.5
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCCCCCN1CCCCCC1
InChIKey: ZZLCDYLTBHKBJM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 388.58, ALogP 5.09, HBA 5, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): CCCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1
InChIKey: CNOGGDJSJZJWQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 360.52, ALogP 4.31, HBA 5, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): CCCC(=O)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1
InChIKey: QBCVHOCIMPVDRA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 374.55, ALogP 4.7, HBA 5, HBD 0, PSA 42.31, QED 0.5