lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@@H](Cc2ccc3ccccc3c2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)C1=O
InChIKey: XEZAWDWDXUIILJ-IAIYMEMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 788.05, ALogP 5.94, HBA 6, HBD 2, PSA 113.5, QED 0.2
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2CCC)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: YDHCZWMEVFTGOU-KOYPUVKGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 703.97, ALogP 4.73, HBA 6, HBD 2, PSA 113.5, QED 0.26
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: YJKDBAIGNHAGFS-DRIZYNOISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: YJKDBAIGNHAGFS-XGCYGCKTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc4ccccc4c3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: JAQYUWLFIRGDEX-JEHAMROTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 886.15, ALogP 7.53, HBA 6, HBD 2, PSA 113.5, QED 0.11
Compound (SMILES): O=C1NC[C@@H](Cc2ccc3ccccc3c2)N(C[C@@H]2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@@H](Cc3ccc4ccccc4c3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: JAQYUWLFIRGDEX-MZNQZOJJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 886.15, ALogP 7.53, HBA 6, HBD 2, PSA 113.5, QED 0.11
Compound (SMILES): CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@H]2Cc2ccc3ccccc3c2)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: DFINJLCZWBDBQX-KDNYSNCWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.07, ALogP 6.33, HBA 6, HBD 2, PSA 113.5, QED 0.17
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(C[C@@H]2CCCN2C[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
InChIKey: SWCOKZUOBSVFCL-NROLRVEYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 852.09, ALogP 6.08, HBA 7, HBD 3, PSA 133.73, QED 0.13
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=C1NC[C@@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@@H](CC2CCCCC2)N2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C(=O)C2=O)C1=O
InChIKey: QABDTPJMJYQBCF-KQQMQGIYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 717.96, ALogP 4.88, HBA 5, HBD 1, PSA 93.27, QED 0.24
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C2=C(C=C(/C=C/C(=O)O)OC2)C[C@H]1O
InChIKey: QPTACLRMSGFDEE-DMDWLKPBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 = 81700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 416.38, ALogP 1.51, HBA 8, HBD 4, PSA 150.59, QED 0.42
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)O[C@H]1[C@@H]2COC(/C=C/C(=O)O)=CC2=CC(=O)[C@]1(C)O
InChIKey: ZDFHVFVPRFCIRZ-SMGAZDJTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.38, ALogP 1.36, HBA 8, HBD 4, PSA 150.59, QED 0.42
Compound (SMILES): C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)C2=CO1
InChIKey: SYFXCPIQIAFGIJ-PXODQFSGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 384.38, ALogP 2.57, HBA 7, HBD 3, PSA 113.29, QED 0.69
Compound (SMILES): CC1=C(c2cc(O)cc(O)c2)C(=O)[C@@H](O)C1
InChIKey: QRTRJOXGGOWVOC-JTQLQIEISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.22, ALogP 1.2, HBA 4, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): Cc1cc(O)c(O)cc1-c1cc(O)cc(O)c1
InChIKey: WSCNWLJTILDSLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 232.24, ALogP 2.48, HBA 4, HBD 4, PSA 80.92, QED 0.57
Compound (SMILES): C/C=C/c1[nH]cc(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC
InChIKey: QBVKMDADEIDLEW-VOTSOKGWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.39, ALogP 2.45, HBA 7, HBD 1, PSA 103.92, QED 0.57
Compound (SMILES): COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc2c1OC(C)CC2=O
InChIKey: BLDKOKNYBYRQGV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 374.35, ALogP 2.67, HBA 8, HBD 0, PSA 101.27, QED 0.58
Compound (SMILES): C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC
InChIKey: WGLRJONCGNNMKL-VOTSOKGWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) pre-incubated for 20 mins before p-nitrophenyl glycoside substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.37, ALogP 2.72, HBA 8, HBD 0, PSA 101.27, QED 0.53
Compound (SMILES): CCC(C)N=C=S
InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 115.2, ALogP 1.89, HBA 2, HBD 0, PSA 12.36, QED 0.4
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1CC1CCCCC1
InChIKey: RVEBOZFTEODWAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 270.34, ALogP 2.79, HBA 3, HBD 2, PSA 66.47, QED 0.75
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: KBPMBDUSBIXQRB-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): C[C@H]1CCCC[C@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: KBPMBDUSBIXQRB-JOYOIKCWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1CCCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: LNIFDZTXVLQOGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIKey: MOUYAYZHJSOPGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.34, ALogP 2.96, HBA 3, HBD 2, PSA 66.47, QED 0.71
Compound (SMILES): CC1(C)CCCCC1n1c(=O)[nH]c2cnc3[nH]ccc3c21.O=C(O)C(=O)O
InChIKey: WWXZZGSQMWXWLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 2, PSA 66.47, QED 0.72
Compound (SMILES): CC[C@@H]1CCCC[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.Cl
InChIKey: GWFFMZWBGJCHRN-HTKOBJQYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCOCC1
InChIKey: LPBWTDDVBDMMKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.28, ALogP 1.56, HBA 4, HBD 2, PSA 75.7, QED 0.7
Compound (SMILES): O=c1[nH]c2cnc3[nH]ccc3c2n1C1CCNCC1
InChIKey: CIGPXCXHOKIESV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 257.3, ALogP 1.13, HBA 4, HBD 3, PSA 78.5, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCC(n2c(=O)[nH]c3cnc4[nH]ccc4c32)CC1
InChIKey: AGSPYTHTZIURIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: GPRWLHGQVZHOPZ-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: GPRWLHGQVZHOPZ-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.39, ALogP 0.8, HBA 5, HBD 2, PSA 103.85, QED 0.72
Compound (SMILES): N#CCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc4[nH]ccc4c32)C1
InChIKey: VBRGIIYWGGMTPZ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 324.34, ALogP 1.28, HBA 5, HBD 2, PSA 110.57, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: SKMXKXGFKLFDRV-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 338.37, ALogP 1.53, HBA 5, HBD 2, PSA 110.57, QED 0.74
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)n(C)c2cnc3[nH]ccc3c21
InChIKey: PKPWJJSXCPIAQF-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate and ATP incubated for 1 hr by ELISA method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.4, ALogP 1.54, HBA 6, HBD 1, PSA 99.71, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: HYPIHQITNUATKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.12, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: YKSQTHUPPONYBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): Cc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: MXSQCTXNKKEECE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 2.7, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): Cc1cc(C)c(C)c(-c2cc(C(=O)O)n[nH]2)c1C
InChIKey: FLAPIRAFFQXPIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 3.01, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCc1cc(CC)c(-c2cc(C(=O)O)n[nH]2)c(CC)c1
InChIKey: SVRXGTPVSDATKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 3.46, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: HWBWEZJLMPSZJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.35, ALogP 4.02, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): CC(C)c1cc(C(C)C)c(-c2cc(C(=O)O)n[nH]2)c(C(C)C)c1
InChIKey: CAAJYFBCEVJZTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.43, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1cc(-c2ccc3c(c2)CCCC3)[nH]n1
InChIKey: PEPVAEZJYAPIBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.28, ALogP 2.65, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1
InChIKey: ASSWJYJXKAHOPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 3.44, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCCC3)cc2)[nH]n1
InChIKey: BPGYVQHWLGHSQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 257.29, ALogP 2.38, HBA 3, HBD 2, PSA 69.22, QED 0.89
Compound (SMILES): O=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1
InChIKey: JXRUOOOPJXMRNO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 30 mins before substrate addition measured after 20 mins by UV-vis spectrophotometer analysis
Measurement: IC50 = 126.48 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.31, ALogP 2.53, HBA 6, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NC[C@H]4COc5ccccc5O4)c3)C[C@H]1CC2
InChIKey: YAIYAMAFXPLZQQ-LBNPDIFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 580.69, ALogP 4.61, HBA 7, HBD 2, PSA 102.02, QED 0.42
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCC5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2
InChIKey: BNTSNMJYSXZFFU-RBJSKKJNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 552.68, ALogP 4.85, HBA 6, HBD 2, PSA 92.79, QED 0.37
Compound (SMILES): CC(=O)N1C[C@@H]2C=C(c3cnc(NCc4ccc5c(c4)OCO5)c(C(=O)NCCOc4ccccc4)c3)C[C@H]1CC2
InChIKey: SNTZWRCJHFRKSG-JYFHCDHNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 554.65, ALogP 4.65, HBA 7, HBD 2, PSA 102.02, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCC3)cc1Cl
InChIKey: CDFLQKRRMHGIEK-WNCULLNHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 587.12, ALogP 5.63, HBA 6, HBD 2, PSA 92.79, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3=C[C@@H]4CC[C@H](C3)N(C(C)=O)C4)cnc2NCc2ccc3c(c2)OCO3)cc1Cl
InChIKey: GDOLGSKDRGJCRN-WIOPSUGQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Displacement of [125I]human ghrelin from rat ghrelin receptor expressed in CHO cell membranes incubated for 30 mins by scintillation counting method
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 589.09, ALogP 5.43, HBA 7, HBD 2, PSA 102.02, QED 0.36
Compound (SMILES): CN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: YZMAZHXYLLTXNR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.54, ALogP 5.61, HBA 6, HBD 0, PSA 68.21, QED 0.34
Compound (SMILES): CN(C(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIKey: FGMLVHPSPQYGBO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 434.31
Compound (SMILES): CN(C(=O)c1cc(-c2ccccn2)[nH]n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIKey: MYTNPSGFCIPNAD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.3
Compound (SMILES): CN(C(=O)c1csc(-c2cccnc2)n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIKey: JLHLDWMYWBQUEP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.35
Compound (SMILES): COCCN(CC1CCN(Cc2nc3ccccc3s2)CC1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: DEMUYLZJYKLKKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 535.63, ALogP 4.46, HBA 9, HBD 1, PSA 121.93, QED 0.25
Compound (SMILES): COCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: XTNPQSRETUCLAG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.59, ALogP 3.82, HBA 7, HBD 1, PSA 109.04, QED 0.37
Compound (SMILES): CN1CCCN(c2cccnc2)CC1
InChIKey: OXCIHVBAXPHXPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from alpha4beta2 nicotine acetylcholine receptor in Wistar rat cerebral cortex after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 191.28, ALogP 1.22, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CN(C)CCOc1cncc(-c2cncc(OCCN(C)C)c2)c1
InChIKey: HLXBLFRALJAWET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.43, ALogP 2.02, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CN(C)CCOc1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: YXMGPQOPWMCEQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 290.41, ALogP 1.07, HBA 5, HBD 1, PSA 40.63, QED 0.88
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CC3CNCC(C3)C2)c1
InChIKey: PRPCDQMJSPENKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.41, ALogP 1.81, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: CVPJDUIWFUECRL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 35.68 nM (pChEMBL 7.449999809265137)
Descriptors: MW 641.7, ALogP 5.33, HBA 10, HBD 1, PSA 109.08, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: DTCNFNAFNDTHMK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 639.73, ALogP 6.48, HBA 9, HBD 1, PSA 99.85, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: LTFAMFMCVHGXJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 28.54 nM (pChEMBL 7.539999961853027)
Descriptors: MW 653.76, ALogP 6.73, HBA 9, HBD 1, PSA 99.85, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccccc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: DIKIYXVXEHVPSL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 23.86 nM (pChEMBL 7.619999885559082)
Descriptors: MW 654.74, ALogP 5.24, HBA 10, HBD 1, PSA 103.09, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(C)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PHJDVAQGVCNRBI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 24.25 nM (pChEMBL 7.619999885559082)
Descriptors: MW 668.77, ALogP 5.55, HBA 10, HBD 1, PSA 103.09, QED 0.18
Compound (SMILES): COc1ccc(-n2c(C)c(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)c(F)c3)n(C)c2=O)cc1
InChIKey: JQLIANVZZPMVDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 684.77, ALogP 5.25, HBA 11, HBD 1, PSA 112.32, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: ZXTBQNPNDYAULZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 671.75, ALogP 6.86, HBA 9, HBD 1, PSA 99.85, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(F)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LJJHZCBQPVKTLV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 672.73, ALogP 5.38, HBA 10, HBD 1, PSA 103.09, QED 0.19
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(Cl)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: SGSBKUVYAFXXPO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.64 nM (pChEMBL 8.25)
Descriptors: MW 688.2, ALogP 7.38, HBA 9, HBD 1, PSA 99.85, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(-c5ccc(Cl)cc5)c(=O)n4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UVSIBVLSEPOIBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 689.19, ALogP 5.89, HBA 10, HBD 1, PSA 103.09, QED 0.17
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4cccnc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: CMOUTBOWMZJEDG-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Inhibition of retinol-induced interaction of bacterially expressed MBP-tagged RBP4 (unknown origin) with Eu3+ cryptate labeled TTR by HTRF assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.38, ALogP 3.53, HBA 5, HBD 1, PSA 79.21, QED 0.86
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-BTTYYORXSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs incubation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs incubation
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): CN1c2ncccc2C(=O)NC1c1ccc(NC(=O)C2CCC2)cc1
InChIKey: NJIYMBZJQYRCJQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 336.4, ALogP 2.7, HBA 4, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1ccc(C2NC(=O)c3cccnc3N2C)cc1
InChIKey: HYCDNVMZCASXNO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 324.38, ALogP 2.55, HBA 4, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CN1c2ncccc2C(=O)NC1c1ccc(NC(=O)C2CCOCC2)cc1
InChIKey: UPIFXTWRBWBJMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.42, ALogP 2.33, HBA 5, HBD 2, PSA 83.56, QED 0.87
Compound (SMILES): CN1c2ncccc2C(=O)NC1c1ccc(Cl)cc1Cl
InChIKey: REZFMSXTMURZKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.17, ALogP 3.27, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=c1[nH]c(N2CCNCC2)nc2c1CCO2
InChIKey: RPYBRSXYUWKNNG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.25, ALogP -0.89, HBA 5, HBD 2, PSA 70.25, QED 0.65
Compound (SMILES): CN1CCCCC1CCn1c2ccccc2c2ccccc21
InChIKey: ORAYTTMGMKZGDM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.43, ALogP 4.67, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN1CCCCC1CCn1cnc2ccccc21
InChIKey: XRSDXBYSJFQJIG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS-79948-197 from recombinant human alpha2A adrenoreceptor expressed in CHOK1 cell membrane by scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.35, ALogP 2.91, HBA 3, HBD 0, PSA 21.06, QED 0.83
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate assessed as residual activity preincubated for 0 min followed by substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 mins before substrate addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: HUCDPHGJFHEJAX-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 272.35, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): CN1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: SFAUUEIFBNIFTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.34, ALogP 1.17, HBA 4, HBD 3, PSA 87.04, QED 0.78
Compound (SMILES): CC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: OZUKOXXARSWVSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.35, ALogP 1.08, HBA 4, HBD 3, PSA 104.11, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: KHANKPUGCXVFSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 337.41, ALogP 0.5, HBA 5, HBD 3, PSA 121.18, QED 0.75
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)CC1
InChIKey: LORZSTVAEYBLQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(Cc2ccccc2)C1
InChIKey: OCICGYHJKFTWDX-OAHLLOKOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: OCICGYHJKFTWDX-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.44, ALogP 2.74, HBA 4, HBD 3, PSA 87.04, QED 0.66
Compound (SMILES): N#CCC(=O)N1CCC(Nc2c(C(N)=O)cnc3[nH]ccc23)CC1
InChIKey: VJNOBOCHRMUKAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.36, ALogP 0.98, HBA 5, HBD 3, PSA 127.9, QED 0.77
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)c1
InChIKey: PBKATVVWCRJGNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 374.45, ALogP 2.61, HBA 5, HBD 3, PSA 110.83, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cc1
InChIKey: GVKSBDBVPGQHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 360.42, ALogP 2.61, HBA 5, HBD 3, PSA 110.83, QED 0.66
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: XFSMWLHLZSVJAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 361.41, ALogP 2.01, HBA 6, HBD 3, PSA 123.72, QED 0.65
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: SYDXMTSYXQKSPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.4, ALogP 3.16, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): NC(=O)c1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nc1
InChIKey: IYMMMIJOBPFNMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 379.42, ALogP 1.24, HBA 6, HBD 4, PSA 143.02, QED 0.53
Compound (SMILES): NC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccc(CO)cn2)CC1
InChIKey: CYWQTAJRUYZUBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.43, ALogP 1.63, HBA 6, HBD 4, PSA 120.16, QED 0.54
Compound (SMILES): N#Cc1cnc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cn1
InChIKey: SUPNBZLSUPXLAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nn1
InChIKey: WEAYOCOHYLCUOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.4, ALogP 1.4, HBA 7, HBD 3, PSA 136.61, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-CABCVRRESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cn2)CC[C@H]1Nc1c(C(N)=O)cnc2[nH]ccc12
InChIKey: CYKGBNVCNYNGDQ-BLLLJJGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 375.44, ALogP 2.26, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): O=C(O)c1cc(-c2cccc(Br)c2)[nH]n1
InChIKey: OWLGITCDNHDLLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.08, ALogP 2.54, HBA 2, HBD 2, PSA 65.98, QED 0.88
Compound (SMILES): COc1ccccc1-c1cc(C(=O)O)n[nH]1
InChIKey: JGDJDKQYABTXBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.78, HBA 3, HBD 2, PSA 75.21, QED 0.82
Compound (SMILES): COc1cc(C)c(-c2cc(C(=O)O)n[nH]2)cc1C
InChIKey: CDERENNACNAYGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.27, ALogP 2.4, HBA 3, HBD 2, PSA 75.21, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1
InChIKey: SOCJQIRXKWHKSS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.42, ALogP 4.86, HBA 3, HBD 3, PSA 95.08, QED 0.47