lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(C(F)(F)F)cc4)cc3)CC2)c1
InChIKey: WRZAJJXVMWKSPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 596.65, ALogP 7.61, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(C#N)cc4)cc3)CC2)c1
InChIKey: PUYOHXNYDSBKOM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 553.67, ALogP 6.47, HBA 6, HBD 1, PSA 91.02, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C)cc3)CC2)c1
InChIKey: MZGHAIWUTHXWEZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.59, ALogP 5.14, HBA 5, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C4CC4)cc3)CC2)c1
InChIKey: PKNOTYKZDFPGRT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.62, ALogP 5.94, HBA 5, HBD 1, PSA 67.23, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C(C)C)cc3)CC2)c1
InChIKey: UJCXSFYBPSKBTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.64, ALogP 6.19, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4C4CCOCC4)cc3)CC2)c1
InChIKey: VCBWUFDWEUOZAT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.68, ALogP 5.96, HBA 6, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(C(C)c3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: YQNYMXZOKWDFDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 560.67, ALogP 7.29, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3C(F)(F)F)CC2)c1
InChIKey: QOZMPMPIYLYDRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.64, ALogP 7.75, HBA 5, HBD 1, PSA 67.23, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3Cl)CC2)c1
InChIKey: XUANIYXVGNIRBE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 581.09, ALogP 7.39, HBA 5, HBD 1, PSA 67.23, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3F)CC2)c1
InChIKey: ADPMYXOMYHHLJF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 564.64, ALogP 6.87, HBA 5, HBD 1, PSA 67.23, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1
InChIKey: GDODEEQNDSBFEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 571.66, ALogP 6.61, HBA 6, HBD 1, PSA 91.02, QED 0.22
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)nc3)CC2)c1
InChIKey: XMJPMQZTVSDYSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cn3)CC2)c1
InChIKey: ODQNTUICCYAWTO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5c(F)cc(F)cc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: NAGSCCRSHRFUSD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 582.63, ALogP 7.01, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5cccnc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: PWIWFWREUGTRPM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5cnccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: ZQGIWKASPWHWQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 547.63, ALogP 6.13, HBA 6, HBD 1, PSA 80.12, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc(C)c(C)n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: AZQHNRSFBRWIBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) assessed as IP3 levels by cell-based functional assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 524.64, ALogP 6.2, HBA 5, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): CN(C)Cc1cc2c([nH]c(=O)c3ccccc32)s1.Cl
InChIKey: QNKJJOVHIJOTSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse recombinant PARP2 assessed as radioactivity incorporated from [adenine-2,8-3H]NAD into proteins by liquid scintillation spectrometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 258.35, ALogP 2.8, HBA 3, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): Br.CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1
InChIKey: ZUZXFEFLTIBJAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse recombinant PARP2 assessed as radioactivity incorporated from [adenine-2,8-3H]NAD into proteins by liquid scintillation spectrometry
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 274.35, ALogP 2.51, HBA 4, HBD 2, PSA 56.33, QED 0.75
Compound (SMILES): COc1ccc2[nH]c(CN3CCc4ccccc4C3)c(CCNC(C)=O)c2c1
InChIKey: DILSDCKFEPMGDF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 377.49, ALogP 3.41, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): COc1ccc2[nH]c(Cn3ccc4ccccc43)c(CCNC(C)=O)c2c1
InChIKey: KOWIZMBMXRQPDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 361.45, ALogP 3.86, HBA 3, HBD 2, PSA 59.05, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(Cn3ccc4ccccc43)c(CCNC(=O)C3CCC3)c2c1
InChIKey: CXDRPXJUUGRSQE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.51, ALogP 4.64, HBA 3, HBD 2, PSA 59.05, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(CN3Cc4ccccc4C3)c(CCNC(C)=O)c2c1
InChIKey: JWBWYXBGHZFZKH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 363.46, ALogP 3.37, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CCC(=O)NCCc1c(CN2Cc3ccccc3C2)[nH]c2ccc(OC)cc12
InChIKey: SXXWSKUEVPWQNM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 377.49, ALogP 3.76, HBA 3, HBD 2, PSA 57.36, QED 0.66
Compound (SMILES): C=CCC(=O)NCCc1c(CN2Cc3ccccc3C2)[nH]c2ccc(OC)cc12
InChIKey: GPGHBLYLGKFICD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 389.5, ALogP 3.93, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): COc1ccc2[nH]c(CN3Cc4ccccc4C3)c(CCNC(=O)C3CC3)c2c1
InChIKey: VQEDKLKTWDUKLM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 389.5, ALogP 3.76, HBA 3, HBD 2, PSA 57.36, QED 0.65
Compound (SMILES): COc1ccc2[nH]c(CN3Cc4ccccc4C3)c(CCNC(=O)C3CCC3)c2c1
InChIKey: OJNJRXMLVJNHGA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.53, ALogP 4.15, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(F)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: OEOIRLZBJMOEMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.91 nM (pChEMBL 7.75)
Descriptors: MW 664.74, ALogP 4.61, HBA 9, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(Cc3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HDDRSIIMSWLFOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 84.25 nM (pChEMBL 7.070000171661377)
Descriptors: MW 632.73, ALogP 4.43, HBA 9, HBD 2, PSA 123.24, QED 0.26
Compound (SMILES): COC(c1ccc(C)cc1)c1cnn2c(-c3ccccc3)cc3c(Cl)cccc3c12
InChIKey: NCVAUPXBLJMLMS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin)
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 412.92, ALogP 6.85, HBA 3, HBD 0, PSA 26.53, QED 0.32
Compound (SMILES): O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-LEWJYISDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 in p53-deficient human PA-1 cells
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): COCCNC(=O)[C@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: WFBGXSNIRYDHLU-BJKOFHAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 in p53-deficient human PA-1 cells
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 483.4, ALogP 5.24, HBA 3, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CN1CCN(CCNC(=O)[C@H]2c3ccccc3C(=O)N(Cc3ccc(Cl)cc3)[C@@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: STXIATKXBRTSLG-XZWHSSHBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Mdm2 in p53-deficient human PA-1 cells
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 590.56, ALogP 5.32, HBA 4, HBD 2, PSA 71.68, QED 0.31
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: JRAWQXYLJRIVTB-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 6.03, HBA 3, HBD 0, PSA 22.12, QED 0.46
Compound (SMILES): Cc1sc(N/N=C/c2cc3ccccc3oc2=O)nc1-c1ccccc1
InChIKey: HLHCIFIRFRCERX-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.43, ALogP 4.67, HBA 6, HBD 1, PSA 67.49, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
InChIKey: RVYBEYDDKJTSQR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1
InChIKey: KHVNXPIYGOSLLQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.69
Compound (SMILES): CC1(C)OB(c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)OC1(C)C
InChIKey: RJWXSWDTSCCVME-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.67
Compound (SMILES): CC1(C)OB(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)OC1(C)C
InChIKey: GMDFHONIYXKNAR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.66
Compound (SMILES): OB(O)c1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SESKZHLGRYOBRC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1B(O)O
InChIKey: USHKEDVAEAQBPH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.55
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B(O)O
InChIKey: JCPTUEQWBLSUEB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.54
Compound (SMILES): COc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: RBUGCDGNTHECQF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OCCOC
InChIKey: FOLYTFBHRHGMMG-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC
InChIKey: LCBHEDINBNHESH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: GMBGSTSOYWZHIB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.13
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OCCOC
InChIKey: LDSLXSIBRMZOAE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.24
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(B(O)O)cc3)c2cc1OC
InChIKey: ITMDAAVYEDSCRI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 catalytic domain (unknown origin) assessed as reduction of poly(Glu:Tyr) substrate phosphorylation after 20 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.19
Compound (SMILES): CCCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(OC)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: XCISRSDFENCOEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.67, ALogP 7.16, HBA 5, HBD 1, PSA 56.25, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIKey: RLXHCVUYEKLTNR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.59, ALogP 6.08, HBA 5, HBD 2, PSA 67.25, QED 0.29
Compound (SMILES): CCOc1ccc(Cn2c(-c3ccccc3)c(Cc3ccccc3)c(=O)[nH]c2=S)cc1
InChIKey: XPBXAHLAFXAVLE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2 using fluor de Lys as substrate after 1 hr by fluorimeter analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.56, ALogP 5.61, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): CC(C)N1CCC(=NO)CC1
InChIKey: RMFFSKKIWBIELK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatadine from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 156.23, ALogP 1.32, HBA 3, HBD 1, PSA 35.83, QED 0.46
Compound (SMILES): Fc1ccc(F)c(NN=C2CCN(CCc3ccccc3)CC2)c1
InChIKey: WQYXRWAJUARDIJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatadine from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 329.39, ALogP 4.07, HBA 3, HBD 1, PSA 27.63, QED 0.84
Compound (SMILES): CN1[C@@H]2CC[C@H]1C/C(=N\Nc1ccccc1Cl)C2
InChIKey: YCMFBQUCLYQVCJ-IPYCGELISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatadine from human alpha7 nAChR expressed in human SH-SY5Y cells after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 263.77, ALogP 3.36, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1)C(=O)OCC(=O)O
InChIKey: UVEOWNQFMJDFRB-RFYGNALQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 778.93, ALogP 7.72, HBA 9, HBD 4, PSA 168.94, QED 0.04
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)n1
InChIKey: XCEMDNWFPKFAJE-JAXFUOGBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 748.9, ALogP 6.81, HBA 9, HBD 3, PSA 148.71, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(/C=C(C)/C=C(/C)C(=O)OCC(=O)O)cs1
InChIKey: HUKAVDBFMUKEQS-SFMWDZFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 720.85, ALogP 6.33, HBA 8, HBD 4, PSA 159.71, QED 0.05
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1
InChIKey: ILBYKFBOWJHBIS-PATYFOFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 677.82, ALogP 7.3, HBA 8, HBD 2, PSA 119.61, QED 0.07
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)Cc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: IXOSMKLEIWHMNK-USIQRQDVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 649.77, ALogP 6.82, HBA 7, HBD 3, PSA 130.61, QED 0.07
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1
InChIKey: FETPCPNDIWEKAA-UNDQJCFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 691.85, ALogP 7.69, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: VOLCSQMQBQJVBF-PKVHNTQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 663.8, ALogP 7.21, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1
InChIKey: QECCTGYHIOGIDR-NOUGRKLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 705.88, ALogP 8.08, HBA 8, HBD 2, PSA 119.61, QED 0.06
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CCCc2c[nH]c3ccccc23)n1)C(=O)OCC(=O)O
InChIKey: WFSUGPVDKSPJKC-FFDDMQONSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 677.82, ALogP 7.6, HBA 7, HBD 3, PSA 130.61, QED 0.06
Compound (SMILES): C=CCOC(=O)N[C@@H](COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIKey: OGQSFXPHRFNSJB-PGXNFBQCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin)
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 859.05, ALogP 8.04, HBA 12, HBD 2, PSA 171.69, QED 0.04
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CCCC3(O)CCCCC3)C[C@@H]21
InChIKey: XETMHMVSMOVVBI-SGRGSNTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.62, ALogP 3.74, HBA 4, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC[C@]1(c2cccc(C(N)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIKey: SCNSHBHEDUUZDM-RMNGQBEXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 376.5, ALogP 2.52, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChIKey: ZBVPUFSKFGYNLC-FIDNPTQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.58, ALogP 2.8, HBA 4, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): CN(C)c1ccc(/N=C/c2ccccn2)cc1
InChIKey: XTAGJQJYUJKGGC-LFIBNONCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 225.29, ALogP 2.9, HBA 3, HBD 0, PSA 28.49, QED 0.75
Compound (SMILES): CN(C)c1ccc(NCc2ccccn2)cc1
InChIKey: RIKLBFYMQFBFJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 227.31, ALogP 2.76, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): Nc1ccc(NCc2ccccn2)cc1
InChIKey: CGHHNVFGMJCVOU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 199.26, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.75
Compound (SMILES): c1ccc(/N=N/c2ccccn2)cc1
InChIKey: QWLSHZKQRSNZKL-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydroxyquinoline after 20 mins by fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 183.21, ALogP 3.5, HBA 3, HBD 0, PSA 37.61, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
InChIKey: ZJZCMDVKJVQZOK-OXDQJDMFSA-M
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to His-tagged human recombinant truncated del2 VEGF165 (amino acid residues A111 to R165) expressed in Escherichia coli BL21 (DE3) cells by surface plasmon resonance assay
Measurement: Kd = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 851.24, ALogP 9.68, HBA 11, HBD 4, PSA 186.12, QED 0.03
Compound (SMILES): Cc1nnc(S(=O)(=O)CC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: CWPSZXMKNRSDAV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 340.47, ALogP 2.41, HBA 6, HBD 0, PSA 76.99, QED 0.84
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: BAVVASQPMQMZER-XJSRWQIGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in Gqi5 transfected CHO cells assessed as inhibition of DAMGO-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1197.48
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LICDZWJWUUSBTF-OZMURRIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 699.85, ALogP 0.4, HBA 10, HBD 6, PSA 187.79, QED 0.11
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)Nc1ccc([C@H](CCN2C3CCC2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)cc1
InChIKey: YMPXNWVXTASQGZ-FIUDAGRWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 886.1, ALogP 4.85, HBA 11, HBD 5, PSA 197.91, QED 0.09
Compound (SMILES): Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(N)cc1
InChIKey: FURIEPCHQHZWDN-ILVMPNSOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as inhibition of RANTES-stimulated Ca2+ influx preincubated for 15 mins followed by DAMGO challenge
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.69, ALogP 5.53, HBA 6, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1
InChIKey: COHGVYNMDPBQFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 359.43, ALogP 2.87, HBA 6, HBD 2, PSA 99.94, QED 0.69
Compound (SMILES): COc1ccc(/C=C/c2ccccc2)c(OC)c1
InChIKey: FQUPCEHJCVWBRZ-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-BCCXHRLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@H]2CCCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QFGJOBZLFYQWNI-JWEQYJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.55, ALogP 3.98, HBA 8, HBD 0, PSA 101.27, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZENJJVXHAVZHMF-USQPTNGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.52, ALogP 3.59, HBA 8, HBD 0, PSA 101.27, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O[C@H]2CCCO2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZENJJVXHAVZHMF-YRHHSEEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.52, ALogP 3.59, HBA 8, HBD 0, PSA 101.27, QED 0.63
Compound (SMILES): CCO[C@@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-XKNOFMNTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CCO[C@H](C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: CJCCEOMVGVWFDI-KGHOZNQOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 5800 nM (pChEMBL 5.236999988555908)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): CCO[C@@H](CBr)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XXPKBAUPTIKQPR-USQPTNGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 541.44, ALogP 4.21, HBA 8, HBD 0, PSA 101.27, QED 0.29
Compound (SMILES): CCO[C@H](CBr)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XXPKBAUPTIKQPR-YRHHSEEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis
Measurement: Ki = 7438 nM (pChEMBL 5.130000114440918)
Descriptors: MW 541.44, ALogP 4.21, HBA 8, HBD 0, PSA 101.27, QED 0.29
Compound (SMILES): CCOC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NOOGKFIOXBDULC-DNKBLXEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 462.5, ALogP 3.61, HBA 9, HBD 0, PSA 118.34, QED 0.49
Compound (SMILES): CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: MKQQJFVJQUXECB-DNKBLXEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Effective concentration for activation of human Opioid receptor kappa 1 expressed in chinese hamster ovary cells to enhance [35S]GTP-gamma-S, binding
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 3.18, HBA 8, HBD 1, PSA 121.14, QED 0.54
Compound (SMILES): COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](C(=O)N4CCCCC4)C[C@]3(C)[C@H]2C1=O
InChIKey: WANXTJDOMSBJDI-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 479.57, ALogP 2.1, HBA 8, HBD 0, PSA 108.44, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)N3CCCCC3)C[C@]21C
InChIKey: UPZNOGYOMVFSDI-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding after 3 hrs by liquid scintillation counting analysis
Measurement: ED50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 477.55, ALogP 2.05, HBA 8, HBD 0, PSA 116.28, QED 0.45
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCC(N2CCCC2)CC1
InChIKey: WMPTXERVFICGDJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1Br)N1CCC(N2CCCC2)CC1
InChIKey: SNQPEFPXHIIEAY-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: DGSWWZXXNOBKHV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 258.37, ALogP 2.39, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2noc(C3(C)COC3)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
InChIKey: KDUFKSXCNQIELO-OAHLLOKOSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.49, ALogP 1.71, HBA 11, HBD 0, PSA 126.32, QED 0.55
Compound (SMILES): CO[C@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: ZEAUVGIZONYILM-HUUCEWRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.48, ALogP 2.13, HBA 11, HBD 0, PSA 126.32, QED 0.54
Compound (SMILES): CO[C@@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
InChIKey: ZEAUVGIZONYILM-CABCVRRESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 transfected in HEK293 cells assessed as cAMP accumulation after 45 mins incubation by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.48, ALogP 2.13, HBA 11, HBD 0, PSA 126.32, QED 0.54
Compound (SMILES): O=c1[nH]/c(=N\OCc2cccc(Br)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FGMXILSWRVITJV-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 588.2, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.17
Compound (SMILES): O=c1[nH]/c(=N\OCc2cccc(I)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VFLQFYSBULVBTG-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 635.2, ALogP -0.34, HBA 11, HBD 6, PSA 222.36, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: IWXAQKCGEZAJBX-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 588.2, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.17
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccc([N+](=O)[O-])cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HFBYGNURQMHJFJ-NMFUWQPSSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 554.3, ALogP -1.04, HBA 13, HBD 6, PSA 265.5, QED 0.12
Compound (SMILES): C#CCCC#Cc1cccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)c1
InChIKey: HBDLPKDBEOEVAO-CWJKEVGVSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 585.4, ALogP -0.18, HBA 11, HBD 6, PSA 222.36, QED 0.09
Compound (SMILES): CCN(CC)CC.N=c1ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCC#Cc5cccc(CO/N=c6/ccn([C@@H]7O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]7O)c(=O)[nH]6)c5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIKey: SRQZTMUTHMHAPZ-UOYXXSKYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1244.07
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OCc5ccccc5)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PAOIUUIZGOVIOK-XIZJPJQXSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 815.47, ALogP -2.63, HBA 20, HBD 9, PSA 362.44, QED 0.06
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Oc3ccc4ccccc4c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: ONBWUVFXPXDHHZ-NXWXRZEISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells using [3H]inositol as substrate assessed as [3H]inositol phosphate formation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 639.34, ALogP 0.84, HBA 14, HBD 6, PSA 257.89, QED 0.13