lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cc(N3CCCCC3)ccc2NC(Cc2ccccc2)N1c1ccccc1
InChIKey: IMTJYCYTCYSRHL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.52, ALogP 5.32, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1c2cc(N3CCCCC3)ccc2NC(Cc2ccccc2)N1c1cccc(O)c1
InChIKey: WKYJMWZOFLMOGO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.52, ALogP 5.02, HBA 4, HBD 2, PSA 55.81, QED 0.63
Compound (SMILES): O=C1c2cc(N3CCCCC3)ccc2NC(Cc2ccccc2)N1c1ccc(O)cc1
InChIKey: KEQZMBNINGGAPZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.52, ALogP 5.02, HBA 4, HBD 2, PSA 55.81, QED 0.63
Compound (SMILES): O=C1c2cc(N3CCOCC3)ccc2NC(Cc2ccccc2)N1c1ccccc1
InChIKey: SFSSRJPKWHRSFA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 37130 nM (pChEMBL 4.429999828338623)
Descriptors: MW 399.49, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=C1c2cc(N3CCOCC3)ccc2NC(Cc2ccccc2)N1c1cccc(O)c1
InChIKey: BYWSUCKSSQYAAJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 415.49, ALogP 3.87, HBA 5, HBD 2, PSA 65.04, QED 0.68
Compound (SMILES): O=C1c2cc(N3CCOCC3)ccc2NC(Cc2ccccc2)N1c1ccc(O)cc1
InChIKey: QAJDRAQVLMFZJL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2767 nM (pChEMBL 5.559999942779541)
Descriptors: MW 415.49, ALogP 3.87, HBA 5, HBD 2, PSA 65.04, QED 0.68
Compound (SMILES): O=C1c2cc(N3CCCC3)ccc2NC(Cc2ccccc2)N1c1ccccc1
InChIKey: ALGISZFISOZWOB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.5, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1c2cc(N3CCCC3)ccc2NC(Cc2ccccc2)N1c1cccc(O)c1
InChIKey: AGCNTOMOXKCHSL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.49, ALogP 4.63, HBA 4, HBD 2, PSA 55.81, QED 0.67
Compound (SMILES): O=C1c2cc(N3CCCC3)ccc2NC(Cc2ccccc2)N1c1ccc(O)cc1
InChIKey: ZWYDOGMGFXTOGL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.49, ALogP 4.63, HBA 4, HBD 2, PSA 55.81, QED 0.67
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: SHTXMWXRCCYBMW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.52, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccccc3)ccc2C1
InChIKey: JXDPPKLFRGXQNT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccccc3-c3ccccc3)ccc2C1
InChIKey: VFBMSRXQQVKWMY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3cccc(-c4ccccc4)c3)ccc2C1
InChIKey: BEKROZBVVTZESC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccccc4Cl)cc3)ccc2C1
InChIKey: KTDMCLCTLWFDGI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4cccc(Cl)c4)cc3)ccc2C1
InChIKey: QXQYXUMJJNTKCX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)ccc2C1
InChIKey: BXCOFLLLXKXLRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.97, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: LZYYQXOPZXIZAG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.55, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: IOHAOIFSDVOIOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 412.58, ALogP 5.83, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CCCc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: GLGPWCKZXKIUPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.6, ALogP 6.22, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2C1
InChIKey: GMBPLRBDTAHZMK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.62, ALogP 6.94, HBA 2, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN(C)C)C4)cc2)cc1
InChIKey: ZLENJXHJTDYRCQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.55, ALogP 5.28, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(C(=O)O)cc4)cc3)ccc2C1
InChIKey: XZVWWFWTYRYEDX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.53, ALogP 4.97, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(N)cc4)cc3)ccc2C1
InChIKey: DKSLUCIERLZSIQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.6
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)ccc2C1
InChIKey: YNCROYLESYGTGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.53, ALogP 5.14, HBA 3, HBD 1, PSA 56.13, QED 0.63
Compound (SMILES): CN(C)CC1CCc2cc(NCc3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: OYEJDXFRODAUIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.54, ALogP 5.63, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): CN(C)CC1CCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: BMCLCCGIUCWIFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.58, ALogP 4.82, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CN(C)CC1CCc2cc(OC(=O)c3ccc(-c4ccccc4)cc3)ccc2C1
InChIKey: QNKNWRNJWYKTFB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.51, ALogP 5.24, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CN(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: QSERVTYJHOTWQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 416.95, ALogP 6.15, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CON(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: AFCDGAGWESIEFP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.95, ALogP 6.08, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCN(CC)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: RAERFBHNHNDJIP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 445.01, ALogP 6.93, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): CN(CCc1ccccc1)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: JTXPQHDLXYZOSC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 507.08, ALogP 7.76, HBA 2, HBD 1, PSA 32.34, QED 0.26
Compound (SMILES): CN(CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1)c1ccccc1
InChIKey: VIMHLPANVVNLHI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.02, ALogP 7.73, HBA 2, HBD 1, PSA 32.34, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCOCC1)=C2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: YIIMZTFOEUJCDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 458.99, ALogP 5.92, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XVBWALYMZPABOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.99, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCCC1)=C2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: ORAHRHNNZIPNAN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 457.02, ALogP 7.07, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1CCN(CC2=Cc3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)cc4)cc3CC2)CC1
InChIKey: FDETUXPYZUNHKA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 472.03, ALogP 5.84, HBA 3, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CNCC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1.O=C(O)C(F)(F)F
InChIKey: JAVYUHYRDNLJMZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.93, ALogP 5.81, HBA 2, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): CN(CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1)C(=O)OC(C)(C)C
InChIKey: ZVCPPKSMURBTJL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 503.04, ALogP 7.46, HBA 3, HBD 1, PSA 58.64, QED 0.39
Compound (SMILES): CC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: NMNBOSLYDRABPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.96, ALogP 6.07, HBA 2, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: LWFDTOZBSGDPLO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.99, ALogP 6.46, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): CCOC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: NRJDAIMVDICODS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.99, ALogP 6.68, HBA 3, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CCNC(=O)N(C)CC1=Cc2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: ZMPLZHPKJQBOPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 474, ALogP 6.25, HBA 2, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccccc2)cc1
InChIKey: QQNJJXBJUFOPQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 408.55, ALogP 6.03, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN3CCCC3)=C4)cc2)cc1
InChIKey: XBNMTFCAASXMHH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 422.57, ALogP 6.34, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4c(c3)CCC(CN3CCCC3)=C4)cc2)cc1
InChIKey: ANNTXYLVBKCZHB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.57, ALogP 6.04, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3)nn2)ccc1-n1cnc(C)c1
InChIKey: HJBBUUKAHQBIFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.76, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: FXUVRGIMOZEIEE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-n2cc(C[Si](C)(C)C)nn2)ccc1-n1cnc(C)c1
InChIKey: VDAOVDQEEXFMSD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.49
Compound (SMILES): COc1cc(-c2cnn(Cc3ccccc3)c2)ccc1-n1cnc(C)c1
InChIKey: KRETZLLAXYHJGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 4.1, HBA 5, HBD 0, PSA 44.87, QED 0.55
Compound (SMILES): COc1cc(-c2noc(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: AQQPIZZKPFLSMZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: CNJGLTJWRVSZGS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.39, ALogP 2.89, HBA 7, HBD 0, PSA 70.65, QED 0.56
Compound (SMILES): COc1cc(-c2nnc(Cc3ccccc3)o2)ccc1-n1cnc(C)c1
InChIKey: HZONFCQWZKNULG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.83, HBA 6, HBD 0, PSA 65.97, QED 0.55
Compound (SMILES): COc1cc(-c2n[nH]c(Cc3ccccc3)n2)ccc1-n1cnc(C)c1
InChIKey: PNUXTMREMRZNCH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 345.41, ALogP 3.57, HBA 5, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): COc1cc(-c2cn(Cc3ccccc3F)nn2)ccc1-n1cnc(C)c1
InChIKey: ZUOABHNIUBGGOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: XRVSCHWAESRICQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: CWYABCPEOPJNCY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 363.4, ALogP 3.64, HBA 6, HBD 0, PSA 57.76, QED 0.54
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SIFVEUGWQVWPGG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 413.4, ALogP 4.51, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: PKQNUNFWWNULFH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.4, ALogP 4.39, HBA 7, HBD 0, PSA 66.99, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SXPUHRRIRIQRTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.62, ALogP 6.09, HBA 6, HBD 0, PSA 57.76, QED 0.36
Compound (SMILES): COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: VRZIEXXJAZACPZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 503.2, ALogP 5.02, HBA 6, HBD 0, PSA 57.76, QED 0.38
Compound (SMILES): COc1cc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: ULRYFJLRJZVHIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.4, ALogP 5.53, HBA 6, HBD 0, PSA 57.76, QED 0.35
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUBIMNIDAXOLTK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.51, ALogP 4.79, HBA 6, HBD 0, PSA 57.76, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3cccc4cccnc34)nn2)ccc1-n1cnc(C)c1
InChIKey: KIAAQVKBEOGDRA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.45, ALogP 4.04, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-n4cccn4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: IEVDJYMEYPZHBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.47, ALogP 3.68, HBA 8, HBD 0, PSA 75.58, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1
InChIKey: NAJJRJKAIAFPPX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: TWMANRHYWMZEIY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 3.85, HBA 9, HBD 0, PSA 96.68, QED 0.41
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: PFOFTRXJLZVWRN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.53, ALogP 4.61, HBA 10, HBD 0, PSA 109.57, QED 0.32
Compound (SMILES): COc1cc(-c2cn(Cc3csc4ccccc34)nn2)ccc1-n1cnc(C)c1
InChIKey: CRKLSQPBIFMXSF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4ccsc4c3)nn2)ccc1-n1cnc(C)c1
InChIKey: SQOACHMJUROJDQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.5, ALogP 4.71, HBA 7, HBD 0, PSA 57.76, QED 0.43
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(-c4nc5ccccc5o4)cc3)nn2)ccc1-n1cnc(C)c1
InChIKey: SUMCOGNZDPMGQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells over-expressing beta-APP C-terminal fragment SPA4CT assessed as amyloid beta42 level by electrochemiluminescent analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.51, ALogP 5.3, HBA 8, HBD 0, PSA 83.79, QED 0.33
Compound (SMILES): NC(=S)N/N=C/c1cccc(F)c1
InChIKey: HPLRKDWFIJZYMV-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C/c1ccc(F)cc1
InChIKey: RDFBIASNXIDXSK-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC(=S)N/N=C/c1ccco1
InChIKey: ZLHKUOXVUSHCLN-XBXARRHUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 169.21, ALogP 0.45, HBA 3, HBD 2, PSA 63.55, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1ccc[nH]1
InChIKey: DYBBJPJQYIJFJO-RUDMXATFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 168.23, ALogP 0.18, HBA 2, HBD 3, PSA 66.2, QED 0.34
Compound (SMILES): NC(=S)N/N=C/c1ccc2ccccc2c1
InChIKey: YGAUDXIKISOSGC-RIYZIHGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 229.31, ALogP 2.01, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): NC(=S)N/N=C/c1cccc2ccccc12
InChIKey: LPGXRPAESUOQHF-RIYZIHGNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 229.31, ALogP 2.01, HBA 2, HBD 2, PSA 50.41, QED 0.47
Compound (SMILES): NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: RZOVCYGQNDYSCH-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.29, ALogP 1.33, HBA 2, HBD 3, PSA 66.2, QED 0.4
Compound (SMILES): Cn1cc(/C=N/NC(N)=S)c2ccccc21
InChIKey: GBYGDAYEMDUQKP-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.31, ALogP 1.35, HBA 3, HBD 2, PSA 55.34, QED 0.47
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(N)=S
InChIKey: OPTOHAXPYRWXHN-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.31, ALogP 1.64, HBA 2, HBD 3, PSA 66.2, QED 0.42
Compound (SMILES): NC(=S)N/N=C/Cc1ccccc1
InChIKey: JQXRKGPSYZEZTO-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 193.28, ALogP 1.05, HBA 2, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): NC(=S)N/N=C/c1cc(=O)c(O)co1
InChIKey: SYMCWJAFZPCSKX-XNWCZRBMSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins by spectroscopic method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 213.22, ALogP -0.49, HBA 5, HBD 3, PSA 100.85, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC(CN1CCCC1)=C2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: VHNFRNTVRLAIBR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]-MCH from human MCHR1 expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.54, ALogP 6.17, HBA 2, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccccc1
InChIKey: AGPADOSSJFUOHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.33, ALogP 3.14, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: QTBKOGLJPINUKJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 329.4, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: BTZUEIBGAWSRRX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.33, ALogP 3.05, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: ZDUCNNBFWHZSKN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 374.4, ALogP 4.34, HBA 4, HBD 1, PSA 89.31, QED 0.38
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1cccc(Br)c1
InChIKey: LFJIEPKVRUAPGF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.22, ALogP 3.9, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: SUGCOOMZDRCCQR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 301.77, ALogP 3.79, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccc(C#N)cc1
InChIKey: DSZCRMXOQUPZRB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.34, ALogP 3.01, HBA 3, HBD 1, PSA 69.96, QED 0.86
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)NC(C)=O)cc1
InChIKey: RXDMLDCNPQZFID-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.35, ALogP 3.15, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIKey: KYFZPEXUTDLNGF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 312.33, ALogP 3.05, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)NC(C)=O)cc1OC
InChIKey: RGNYDMGVHIMCMM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.38, ALogP 3.15, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1ccc(OC)c(C(CC(=O)c2ccccc2)NC(C)=O)c1
InChIKey: UXHDMECODIWGOH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 327.38, ALogP 3.15, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)NC(C)=O)c(OC)c1OC
InChIKey: DFTPOPZYKKPXPB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 357.41, ALogP 3.16, HBA 5, HBD 1, PSA 73.86, QED 0.73
Compound (SMILES): COc1cc(C(CC(=O)c2ccccc2)NC(C)=O)cc(OC)c1OC
InChIKey: HCNDAIWCSIKYEK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 357.41, ALogP 3.16, HBA 5, HBD 1, PSA 73.86, QED 0.73
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: RHHVAILORWUOPN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 317.39, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): C[N+](=O)C(CC(=O)c1ccccc1)c1c2ccccc2cc2ccccc12
InChIKey: CQQURDRULVVOKC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 91600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 354.43, ALogP 5.72, HBA 2, HBD 0, PSA 37.15, QED 0.26
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1cccc2ccccc12
InChIKey: DZORKIKULWZFLK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 317.39, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: CXQVHYYQDNFOOJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 317.39, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc2ccccc2c1)c1cccc(Br)c1
InChIKey: LDCVOUABGXBNQW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.28, ALogP 5.05, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CC(=O)NC(CC(=O)c1cccc2ccccc12)c1ccccc1
InChIKey: ZUXRJEAEAHYZFR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): CC(=O)NC(CC(=O)c1cccc2ccccc12)c1cccc(Br)c1
InChIKey: YGPTXOKRVOAISE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 396.28, ALogP 5.05, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CC(=O)NC(CC(=O)c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: LGGUUWZVYOVQFT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 362.39, ALogP 4.2, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: MKKNSQOTZHPNES-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.33, ALogP 3.05, HBA 4, HBD 1, PSA 89.31, QED 0.5
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: VTLXSBKCENFQME-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 346.77, ALogP 3.7, HBA 4, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc([N+](=O)[O-])cc2)NC(C)=O)cc1
InChIKey: BFQPCYHNFFERFO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 342.35, ALogP 3.05, HBA 5, HBD 1, PSA 98.54, QED 0.47