lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([N+](=O)[O-])c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: FYPYWIIJSKQRDW-KBXRYBNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.36, ALogP 3.56, HBA 6, HBD 1, PSA 106.74, QED 0.33
Compound (SMILES): CSc1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: CZFWIHKONHJRTP-QHKWOANTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.43, ALogP 4.37, HBA 4, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C=CC(=O)CC(=O)CC(c1ccc(O)cc1)c1ccc2cc[nH]c2c1
InChIKey: XXRYVJYTELWTSO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 333.39, ALogP 4.11, HBA 3, HBD 2, PSA 70.16, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2ccn(Cc3ccccc3)c2c1)CC(=O)CCc1ccc(O)cc1
InChIKey: CTXIJCIUFMEGDD-XNTDXEJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.51, ALogP 5.57, HBA 4, HBD 1, PSA 59.3, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1Cl)CC(=O)CCc1ccc(O)cc1
InChIKey: YWIYTAKOMPDGSS-RUDMXATFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.79, ALogP 3.93, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)CC(=O)CCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: KNUJZIZTVHHKAP-KPKJPENVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.42, ALogP 3.54, HBA 6, HBD 1, PSA 100.75, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)CC(=O)CCc2ccc(O)cc2)c(Cl)c1
InChIKey: SGRWDKZLVORVOI-KPKJPENVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.86, ALogP 4.29, HBA 4, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1-c1ccccc1
InChIKey: XHHMSLLADJKPFN-QHKWOANTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.43, ALogP 5.02, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(OCc2ccccc2)ccc1-c1ccccc1
InChIKey: VCPFQBNFLPFSHM-HBKJEHTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.56, ALogP 6.89, HBA 4, HBD 1, PSA 63.6, QED 0.2
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccccc1-c1cccc2ccccc12
InChIKey: SLEHZAYWOUGWKR-JSAVKQRWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.49, ALogP 6.47, HBA 3, HBD 1, PSA 54.37, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccccc1-c1ccc2ccccc2c1
InChIKey: TVCZJQJJKUPBCC-CBXDKUCNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.49, ALogP 6.47, HBA 3, HBD 1, PSA 54.37, QED 0.28
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1[N+](=O)[O-])CC(=O)CCc1ccc(O)cc1
InChIKey: HYLYNRZZDOQOGG-XBXARRHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 355.35, ALogP 3.18, HBA 6, HBD 2, PSA 117.74, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(OCc2ccccc2)ccc1Br
InChIKey: RDZGFQBKIIWYEF-QHKWOANTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.35, ALogP 5.99, HBA 4, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1Br
InChIKey: ZXKPVAYRRKNSRG-FCXRPNKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.23, ALogP 4.12, HBA 4, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(Br)cc1O
InChIKey: UMWZFOAWFXQZKP-KBXRYBNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.26, ALogP 4.12, HBA 5, HBD 2, PSA 83.83, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)c(Br)cc1Br
InChIKey: GDZQCPDQCRBCKE-FCXRPNKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.12, ALogP 4.88, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): COCOc1cc(O)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: QHRPQGHKWUEZKD-LUZURFALSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Enzyme Inhibition Assay: Compounds were dissolved in dimethylsulfoxide (DMSO), and further diluted in 0.1 M sodium acetate buffer (with 150 mM sodium chloride, pH 4.5). The solution with no compound was used as a negative control. Then, 100 Î¼L of these solutions (compound concentration: 3 uM), 1 Î¼L of recombinant human Î²-secretase (rhBACE-1, R&D), and 5 uL of the fluorescent substrate peptide were mixed in a black 96-well plate (Nunc). After mixtures were incubated in the dark at 37 C. for 2 hr, the fluorescence intensities of the mixtures were measured by fluorescence microplate reader (Wallac) at 540 nm for excitation and at 590 nm for emission. The inhibition ratio was calculated as a percentage of the negative control. The sequence of the peptide was Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Lys-Arg, and labeled with fluorescent donor (Cy3) at Ser-1 and with quencher (Cy5Q) at Lys-9, respectively (Invitrogen).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.39, ALogP 3.34, HBA 6, HBD 2, PSA 93.06, QED 0.4
Compound (SMILES): Cn1cc(Cl)nc(N2CCC(Oc3ccccc3Cl)CC2)c1=O
InChIKey: HLOGNBULKQGFPD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 354.24, ALogP 3.13, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Cn1cc(Cl)nc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)c1=O
InChIKey: PXHWOKWXJFVBQI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.79, ALogP 3.5, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): Cn1cc(Cl)nc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIKey: IQUTVVVWNVSYSB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.23, ALogP 4.15, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): Cc1ccccc1OC1CCN(c2nc(Cl)cn(C)c2=O)CC1
InChIKey: RVEDNFBVAKXYRX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.82, ALogP 2.79, HBA 5, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): Cn1ccnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)c1=O
InChIKey: GKXXTSAQLLFRMV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.34, ALogP 2.85, HBA 5, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Cn1cc(Cl)nc(N2CCC(Oc3cc(F)ccc3Cl)CC2)c1=O
InChIKey: HEVPXHKRZONDAX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.23, ALogP 3.27, HBA 5, HBD 0, PSA 47.36, QED 0.83
Compound (SMILES): Clc1ccccc1OC1CCN(c2nccnn2)CC1
InChIKey: HHNRSGMHLOUJIQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 290.75, ALogP 2.57, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): FC(F)(F)c1ccccc1OC1CCN(c2nccnn2)CC1
InChIKey: HSJCJAUHHNFFMJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.31, ALogP 2.94, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(OC2CCN(c3nccnn3)CC2)c1
InChIKey: JXSVFZOGHIRBMH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.75, ALogP 3.59, HBA 5, HBD 0, PSA 51.14, QED 0.84
Compound (SMILES): Fc1ccc(Cl)c(OC2CCN(c3nccnn3)CC2)c1
InChIKey: QFPMRLIQHPZGIW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.74, ALogP 2.71, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): Cc1nnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)nc1C
InChIKey: PRDNSHYLILKQEH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.81, ALogP 4.21, HBA 5, HBD 0, PSA 51.14, QED 0.79
Compound (SMILES): Cc1cnnc(N2CCC(Oc3cc(F)ccc3Cl)CC2)n1
InChIKey: JDOZSBUCEZXJHN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.77, ALogP 3.02, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): Cc1cnnc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIKey: JCKWAMLBAVAUAV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.78, ALogP 3.9, HBA 5, HBD 0, PSA 51.14, QED 0.82
Compound (SMILES): Cc1cnnc(N2CCC(Oc3ccccc3Cl)CC2)n1
InChIKey: VEYLYUFAIWVHMJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 304.78, ALogP 2.88, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): Cc1cnc(N2CCC(Oc3cc(F)ccc3Cl)CC2)nn1
InChIKey: CZHPZSKUFCDFCU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.77, ALogP 3.02, HBA 5, HBD 0, PSA 51.14, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(OC2CCN(c3nccnn3)CC2)c1
InChIKey: PKYCAZGMGWMHIV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 335.75, ALogP 2.48, HBA 7, HBD 0, PSA 94.28, QED 0.63
Compound (SMILES): Fc1cc(Br)c(OC2CCN(c3nccnn3)CC2)cc1F
InChIKey: JXZCSTOZZDRLND-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.19, ALogP 2.96, HBA 5, HBD 0, PSA 51.14, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1OC1CCN(c2nccnn2)CC1
InChIKey: MELJVOAVLZLNLL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 301.31, ALogP 1.83, HBA 7, HBD 0, PSA 94.28, QED 0.63
Compound (SMILES): FC(F)(F)c1ccccc1NC1CCN(c2nccnn2)CC1
InChIKey: QQVCHWVVWPXQAB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.32, ALogP 2.97, HBA 5, HBD 1, PSA 53.94, QED 0.94
Compound (SMILES): CC1CN(c2nccnn2)CCC1Oc1cc(C(F)(F)F)ccc1Cl
InChIKey: PFTDBWKSVBQWLD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.78, ALogP 3.84, HBA 5, HBD 0, PSA 51.14, QED 0.82
Compound (SMILES): CC1CN(c2nccnn2)CCC1Oc1cc(Cl)ccc1Cl
InChIKey: CYTAKBDZAJHZGV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 339.23, ALogP 3.47, HBA 5, HBD 0, PSA 51.14, QED 0.86
Compound (SMILES): Cn1nccc(N2CCC(Oc3cc(C(F)(F)F)ccc3Cl)CC2)c1=O
InChIKey: QVTWHNBICUCVNZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzyme Inhibition Assay: Human SCD-1 enzyme activity using HepG2 cell microsomes after treating with inhibitory compounds (% inhibition):Human hepatocarcinoma HepG2 cells (ATCC, HB-8065) are cultured to confluence and trypsinised. The cell pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) DTT (1 mM) buffer and the cells are lysed by sonication. The microsomes are obtained after centrifugation at 10,000 g for 20 minutes at 4 C. followed by centrifugation of the supernatant at 100,000 g for 60 minutes at 4 C. The pellet is taken up with 10 mM Tris (pH 7.4) sucrose (250 mM) buffer at 4 C. and the microsomal proteins are assayed and stored at -196 C. (liquid nitrogen).The enzyme reaction measures the conversion of stearic acid (C18:0 fatty acid) to oleic acid (C18:1 fatty acid) by SCD-1. The enzyme reaction is started by adding 125 ug of HepG2 cell microsomal fraction to tubes (total reaction volume of 500 ul) containing 62 uM of stearic acid.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.79, ALogP 3.5, HBA 5, HBD 0, PSA 47.36, QED 0.81