lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](CCN(C)C(=O)c1cccc2cc(F)ccc12)Nc1ncnc2[nH]ccc12
InChIKey: ZWVUDCOXSKWECP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 419.5, ALogP 4.85, HBA 4, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): COc1cc(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ncnc4[nH]ccc34)cc2)n[nH]1
InChIKey: GWGODSAUMDSILZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 7569 nM (pChEMBL 5.119999885559082)
Descriptors: MW 421.42, ALogP 2.38, HBA 7, HBD 5, PSA 157.91, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c12
InChIKey: ZWYKIAXPMQIBIJ-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 417.49, ALogP 2.45, HBA 7, HBD 3, PSA 118.23, QED 0.56
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(C#N)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: MSSJJQVLUVCUMF-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.48, ALogP 4.47, HBA 7, HBD 2, PSA 108.74, QED 0.48
Compound (SMILES): COc1ccc([C@@H](Cc2nn[nH]n2)NC(=O)c2nc(OC)nc3[nH]ccc23)cc1
InChIKey: LOXHGDHJOGWXKT-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 4555 nM (pChEMBL 5.340000152587891)
Descriptors: MW 394.4, ALogP 1.2, HBA 8, HBD 3, PSA 143.59, QED 0.42
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]c3cc(F)ccc3c12)c1ccc(Br)cc1
InChIKey: UKFJKUGXMSGJAC-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 457.26, ALogP 3.96, HBA 4, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): Cc1nc(N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c2cc[nH]c2n1
InChIKey: GRBHQSBSAWNZCB-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 338.41, ALogP 3.85, HBA 5, HBD 2, PSA 72.06, QED 0.76
Compound (SMILES): Cc1nccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCCC5)c4c3)CC2)n1
InChIKey: BGEXPFIHVDIFRJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 432.53, ALogP 3.08, HBA 6, HBD 0, PSA 83.7, QED 0.64
Compound (SMILES): CC(C)[C@@H](Nc1ncc2c(n1)CCCC2)c1ccc2c(c1)OCCO2
InChIKey: AEQFHVGXYYNWHL-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 339.44, ALogP 3.94, HBA 5, HBD 1, PSA 56.27, QED 0.91
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)c3cccnc3)c2c1C
InChIKey: AQCKTUIRECEGBW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 267.29, ALogP 2.22, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(C4(C#N)CC4)cc3)cc12)c1ccc2c(c1)OCCO2
InChIKey: BQAYDWUUVOJRKR-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 465.56, ALogP 5.76, HBA 6, HBD 2, PSA 95.85, QED 0.38
Compound (SMILES): COCCNC(=O)c1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)c12
InChIKey: FMQYWSJBEGFTLX-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.58, ALogP 2.86, HBA 7, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: FJLVARJGSQZKSI-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 12088 nM (pChEMBL 4.920000076293945)
Descriptors: MW 403.42, ALogP 1.28, HBA 6, HBD 4, PSA 154.14, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnc(N4CCCC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AADQTLURINMICH-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 16591 nM (pChEMBL 4.78000020980835)
Descriptors: MW 470.58, ALogP 5.2, HBA 7, HBD 2, PSA 88.19, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc4n3CCC4)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: KXIHRKSVPYJANC-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 476.61, ALogP 4.3, HBA 7, HBD 2, PSA 105.56, QED 0.44
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: FSOPVDVKYHLXNE-GFCCVEGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 389.21, ALogP 2.67, HBA 4, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1cc2c(cn1)OCCO2
InChIKey: PJPHOEMFZKBWQW-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 5822 nM (pChEMBL 5.239999771118164)
Descriptors: MW 325.37, ALogP 2.93, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1cc(-c2cc[nH]n2)ncn1)c1ccc2c(c1)OCCO2
InChIKey: WGELASSITTYXPG-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 351.41, ALogP 3.45, HBA 6, HBD 2, PSA 84.95, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1cnc(C(=O)O)cn1)c1ccc2c(c1)OCCO2
InChIKey: CNGFIBAJFPFYSS-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 329.36, ALogP 2.76, HBA 6, HBD 2, PSA 93.57, QED 0.87
Compound (SMILES): Cc1nnc(Nc2ccc(C(=O)N[C@@H]3c4cccc(O)c4C[C@@H]3C(=O)O)cc2)o1
InChIKey: OPSDZYLDDZDBCT-DOTOQJQBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 7157 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.39, ALogP 2.56, HBA 7, HBD 4, PSA 137.58, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc(N)c1Cl)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JQPBTWZBAYATTH-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.9, ALogP 3.24, HBA 6, HBD 2, PSA 97.97, QED 0.84
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2c1ccn2C)c1ccc2c(c1)OCCO2
InChIKey: OKWBRMATWFDUIR-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 338.41, ALogP 3.55, HBA 6, HBD 1, PSA 61.2, QED 0.79
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1nccc2[nH]ncc12)c1ccc(Br)cc1
InChIKey: YZVRZCLUDCTPLK-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 24672 nM (pChEMBL 4.610000133514404)
Descriptors: MW 389.21, ALogP 2.67, HBA 4, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc4c(c3)CC(=O)N4)cc12)c1ccc2c(c1)OCCO2
InChIKey: XERJVTVZRYKPKP-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.51, ALogP 4.09, HBA 7, HBD 3, PSA 114.05, QED 0.41
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: ASUWGYSSFBCMSI-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 460.5, ALogP 2.45, HBA 8, HBD 4, PSA 152.84, QED 0.33
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: FGTMEWMCYMGHFR-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3902 nM (pChEMBL 5.409999847412109)
Descriptors: MW 453.57, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): COC[C@@H]1C[C@@H]1CNc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: LTJJZISWSNOJOU-RVKKMQEKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 44506 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.47, ALogP 2.6, HBA 6, HBD 4, PSA 129.23, QED 0.39
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)o1
InChIKey: INTVAQIGOZRVDB-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.48, ALogP 5, HBA 7, HBD 2, PSA 102.27, QED 0.41
Compound (SMILES): COc1ccc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)cn1
InChIKey: RRPMRMVYSGGVRR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 297.32, ALogP 2.23, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): c1nc(N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)c2cn[nH]c2n1
InChIKey: PYYIAHXITWNATJ-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 17695 nM (pChEMBL 4.75)
Descriptors: MW 323.36, ALogP 2.69, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: RXZZFJNEOIOZDB-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: CIGVMAVUUXRGBV-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 31732 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 4.55, HBA 6, HBD 3, PSA 100.74, QED 0.44
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)[C@@H]3Cc4ccccc4CO3)c2c1C
InChIKey: HJLYEDXRYKRALY-AWEZNQCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 322.37, ALogP 2.65, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c1cccnc1
InChIKey: MUPIXDVFNINEOO-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 77115 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.39, ALogP 2.31, HBA 4, HBD 4, PSA 120.42, QED 0.6
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cccc(C)n2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: LBAJFFJMDUBIOP-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.48, ALogP 2.23, HBA 11, HBD 3, PSA 144.66, QED 0.39
Compound (SMILES): C#Cc1c[n+](C)ccc1NC(=O)CC(=O)N1Cc2ccccc2C1.[I-]
InChIKey: FGQPRQWRACRCSI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C153S mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 320.37, ALogP 1.36, HBA 2, HBD 1, PSA 53.29, QED 0.53
Compound (SMILES): CN(C)C(=O)C(c1cccc(C(F)(F)F)c1)N(C)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CDLKTYSFBSQVNY-UHFFFAOYSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 508.46, ALogP 6.29, HBA 2, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3cc(C4CCN(C)CC4)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIKey: VPHRJTDZXJAQAU-VWLOTQADSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 3.29, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Oc1ccc(F)cc1
InChIKey: BAYFMGSXOKNAJZ-VXGBXAGGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 278.25, ALogP 3.44, HBA 2, HBD 1, PSA 29.46, QED 0.84
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: SFXJNGALOXJFLZ-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: SDZUWHZGWJBDLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human Gal4-fused RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 521.28, ALogP 7.1, HBA 6, HBD 2, PSA 97.23, QED 0.28
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)NCc1ccccc1
InChIKey: FPHVUHWOWQROTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5nccn5n4)C3)cc2C(F)(F)F)CC1
InChIKey: RQUDPSQQOFAWOC-GOSISDBHSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 495.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.53, ALogP 2.96, HBA 7, HBD 1, PSA 69.01, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3ccccc3)nc2C)ccc1OC
InChIKey: VJPOJSASYDQQEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 473.62, ALogP 4.34, HBA 6, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2c(Cl)[nH]c3ncnc(N4CCCC[C@@H](N)C4)c23)c1
InChIKey: USCZVGYOJSCMBR-CQSZACIVSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of full length C-terminal his6-tagged human recombinant PKCtheta using -FAMRFARKGSLRQKNV-COOH peptide as substrate preincubated with enzyme and ATP for 20 mins followed by substrate addition and measured after 1 hrs by microfluidic mobility shift assay
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 366.86, ALogP 3.47, HBA 5, HBD 2, PSA 94.62, QED 0.72
Compound (SMILES): CC(C)(C)c1ccn(-c2cccc(CN[C@H]3CCC[C@@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: ABEOBJODDVJCGS-BJKOFHAPSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.63, ALogP 5.52, HBA 5, HBD 3, PSA 74.74, QED 0.35
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CCS(=O)(=O)CC2)n[nH]1
InChIKey: CNDHNCBFTRUZMZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 112.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 642.09, ALogP 5.15, HBA 10, HBD 4, PSA 159.58, QED 0.18
Compound (SMILES): O=C1/C(=C/c2ccco2)CCc2cc(O)ccc21
InChIKey: KRLHGIKUPLHQFS-PKNBQFBNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 240.26, ALogP 3.2, HBA 3, HBD 1, PSA 50.44, QED 0.78
Compound (SMILES): CCOc1cc(OCCCC(F)(F)F)ccc1-c1cc(-c2ccc(C)cc2)c(-c2nnn[nH]2)c(=O)[nH]1
InChIKey: QKNWQZLQDVAGCI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.49, ALogP 5.32, HBA 6, HBD 2, PSA 105.78, QED 0.3
Compound (SMILES): c1cncc(-c2noc(-c3nn[nH]n3)n2)c1
InChIKey: VHGHZNQLKRUDNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 215.18, ALogP 0.31, HBA 7, HBD 1, PSA 106.27, QED 0.66
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(-c4ccc(F)cc4F)c3Cl)CC2=O)CCO1
InChIKey: WYTXSWVPAXOIQI-HMFCALDFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using Mca-GKPILFFRLK(Dnp)-D-R-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.91, ALogP 4.82, HBA 3, HBD 2, PSA 65.42, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: HUNXDDALYGLTLR-FQEVSTJZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.47, ALogP 3.51, HBA 8, HBD 3, PSA 154.61, QED 0.2
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCc5nc(N)sc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MKDMZRDYSAYRKH-WFXPICPOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.57, ALogP -0.25, HBA 13, HBD 5, PSA 192.25, QED 0.24
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: QOXYNSJNXXZEKN-HGYYMRRCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.75, ALogP 2.84, HBA 7, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: IRNFDGGRPSGOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.42, ALogP 3.62, HBA 8, HBD 2, PSA 150.86, QED 0.32
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2c(C)cc(C)cc2C)=C1C
InChIKey: HDCCCLOSRASZLY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.98, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CC1CCN(c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)CC1
InChIKey: OXXKQUZSOUKVSV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.45, ALogP 2.22, HBA 5, HBD 1, PSA 96.6, QED 0.82
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LUZNAQCQCGQCEP-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 475.03, ALogP 4.86, HBA 4, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCC(=O)NCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: YVDCINMNXNRYMU-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(C)Cc1ccccc1
InChIKey: GDBZZMFBYBNOPL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.35, ALogP 2.63, HBA 5, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): CO[C@@H]1[C@@H](O)C=C(Cl)C(=O)[C@]12CCc1cc(O)cc(Cl)c1O2
InChIKey: AJQWVMIBHMPPJN-NILFDRSVSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 345.18, ALogP 2.19, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): Cc1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: NZCWGPVYIHWZPG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 263.72, ALogP 2.9, HBA 2, HBD 0, PSA 36.17, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCOCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: SMHIDGFZIFNQKM-LPHOPBHVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG assessed as inhibition constant by patch-clamp assay
Measurement: Ki = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 414.55, ALogP 2.36, HBA 6, HBD 2, PSA 79.1, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: MWHOEMHDLWMJAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): COc1cc(-c2cccc3nncn23)cc(OC)c1OC
InChIKey: DZMJLWFHBUSDJK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 285.3, ALogP 2.42, HBA 6, HBD 0, PSA 57.88, QED 0.74
Compound (SMILES): CC(C)(C)Cc1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: ACVAPYGCKDDHQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 449.52, ALogP 4.1, HBA 6, HBD 1, PSA 69.2, QED 0.76
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(CN6CCNCC6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: OWHGLJFEMCPATK-DFBFCLLYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) expressed in K562 cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.69, ALogP 2.73, HBA 8, HBD 3, PSA 108.33, QED 0.48
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2c(F)cc(F)cc2F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: XEQRJPFVAXMZCF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.47, ALogP 4.13, HBA 7, HBD 4, PSA 124.69, QED 0.32
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: VZRBGAXSPYVRRB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 553.61, ALogP 4.56, HBA 8, HBD 2, PSA 97.84, QED 0.49
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccc(S(=O)(=O)Nc2cc(F)cc3cccnc23)nc1
InChIKey: JIRVELURMYQGKV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.59, ALogP 4.49, HBA 6, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): CCNc1nc(N)nc2cc(-n3cccn3)ccc12
InChIKey: ALDIQVRNFUIGBC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-1beta release incubated for 24 hrs
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 254.3, ALogP 1.83, HBA 6, HBD 2, PSA 81.65, QED 0.74