lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: MYYOPRUFWDINOB-QFIPXVFZSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.58, ALogP 3.76, HBA 8, HBD 2, PSA 129.35, QED 0.45
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: UGVZWXXZWQCKKX-HSZRJFAPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 3, PSA 112.91, QED 0.36
Compound (SMILES): CC(C)(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: VMLINRUYZVZNFJ-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 461.53, ALogP 3.28, HBA 8, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: UGVZWXXZWQCKKX-QHCPKHFHSA-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 = 2242 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 3, PSA 112.91, QED 0.36
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)NC(=O)CO2
InChIKey: PDMCJXOQSPIIAD-IBGZPJMESA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 443.47, ALogP 2.77, HBA 9, HBD 3, PSA 146.43, QED 0.43
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)NCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: WONXMAMXGIJVIH-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.59, ALogP 3.58, HBA 7, HBD 4, PSA 124.94, QED 0.32
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCO2
InChIKey: CZXKHZZOXXFNSF-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 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 372.45, ALogP 2.93, HBA 6, HBD 2, PSA 96.97, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: RVNCKZBANYMKLC-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 3.1, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): C[C@H](C(=O)O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: BBYUVETWVSEHPK-TVQRCGJNSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.24, ALogP 2.91, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): COc1ccc([C@@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-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 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.37, ALogP 1.19, HBA 7, HBD 3, PSA 134.36, QED 0.47
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: HIBYLZIZKUOGJT-NRFANRHFSA-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 = 176 nM (pChEMBL 6.75)
Descriptors: MW 442.48, ALogP 3.37, HBA 8, HBD 3, PSA 133.54, QED 0.43
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C)ncnc2[nH]1
InChIKey: YEZOZCAEAOEUES-GOSISDBHSA-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.55, ALogP 2.35, HBA 6, HBD 4, PSA 128.87, QED 0.46
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VEHUOEZZWMFMSY-NRFANRHFSA-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 = 9145 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.57, ALogP 3.89, HBA 7, HBD 2, PSA 105.56, QED 0.48
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1
InChIKey: DSXQJBKPJALISD-HSZRJFAPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.1, HBA 8, HBD 3, PSA 134.66, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIKey: TVKAXNHJIVHZSG-LJQANCHMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.47, ALogP 3.21, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIKey: TVKAXNHJIVHZSG-IBGZPJMESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.47, ALogP 3.21, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)OCCO2
InChIKey: BBKWJEQCDSISII-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 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.48, ALogP 3.81, HBA 8, HBD 2, PSA 113.67, QED 0.5
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-KRWDZBQOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings were made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents were measured in whole-cell configuration at room temperature. The internal solution for hNaV1.5 is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. To investigate any use-dependence, an 8-pulse voltage protocol is applied at a frequency of 3 Hz. Inhibition is compared at pulse 1 and pulse 8. Any difference in the potency of a compound at P8 versus P1 would be typical of use-dependent block. IC50 values or % inhibition at the top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: FGTMEWMCYMGHFR-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 453.57, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc4nnn(C)c4c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: FOHLARQQDMPIMG-XMMPIXPASA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 501.62, ALogP 4.44, HBA 8, HBD 2, PSA 118.45, QED 0.37
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VEHUOEZZWMFMSY-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.57, ALogP 3.89, HBA 7, HBD 2, PSA 105.56, QED 0.48
Compound (SMILES): Cc1ncc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cn1
InChIKey: UYNYJHYOJDEAGA-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 416.49, ALogP 4.3, HBA 7, HBD 2, PSA 97.84, QED 0.5
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: ALWGPELAHVXZMN-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 448.49, ALogP 2.28, HBA 9, HBD 3, PSA 145.86, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CCC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: UXTDPECLHWYNGF-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 461.53, ALogP 3.28, HBA 8, HBD 3, PSA 132.97, QED 0.37
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1
InChIKey: DSXQJBKPJALISD-QHCPKHFHSA-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 = 6453 nM (pChEMBL 5.190000057220459)
Descriptors: MW 507.62, ALogP 3.1, HBA 8, HBD 3, PSA 134.66, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc4cncn4c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: SFTQLUJYJDDIEI-XMMPIXPASA-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.6, ALogP 4.8, HBA 7, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(S(C)(=O)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VGGFJUSNTDMCFS-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: HNGLMAWBZGZAMH-IBGZPJMESA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.51, ALogP 2.67, HBA 9, HBD 3, PSA 145.86, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(N)=O)cc12)c1ccc2c(c1)OCCO2
InChIKey: LVADFHSKDFRCSD-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 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.41, ALogP 2.64, HBA 6, HBD 3, PSA 115.15, QED 0.64
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LDPYAKYDXGPUOB-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: HBSNGOMIXYUKLX-GOSISDBHSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.53, ALogP 2.85, HBA 6, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)c1
InChIKey: BPNVAIFYCKUWBG-DEOSSOPVSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.63, ALogP 4.51, HBA 6, HBD 3, PSA 116.84, QED 0.36
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AUYUXKUHCFEGAY-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 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.55, ALogP 3.49, HBA 8, HBD 2, PSA 110.19, QED 0.42
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LINFEKYNSQDOEE-XMMPIXPASA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 521.65, ALogP 3.44, HBA 8, HBD 2, PSA 125.87, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)NC(=O)CO2
InChIKey: PDMCJXOQSPIIAD-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.47, ALogP 2.77, HBA 9, HBD 3, PSA 146.43, QED 0.43
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: MYYOPRUFWDINOB-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.58, ALogP 3.76, HBA 8, HBD 2, PSA 129.35, QED 0.45
Compound (SMILES): CNC(=O)c1c[nH]c2ncnc(N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)c12
InChIKey: LMYQGHQMPJKOQI-SFHVURJKSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.53, ALogP 2.85, HBA 6, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: SGCROODGEHQWNO-NRFANRHFSA-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.51, ALogP 4.2, HBA 8, HBD 2, PSA 113.67, QED 0.49
Compound (SMILES): C[C@@H](C(=O)O)[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: BBYUVETWVSEHPK-RNCFNFMXSA-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 = 2849 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.24, ALogP 2.91, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CCNC(=O)c1cc2c(N[C@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: VWSLKHOHFKBICN-SFHVURJKSA-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 = 46826 nM (pChEMBL 4.329999923706055)
Descriptors: MW 395.46, ALogP 3.29, HBA 6, HBD 3, PSA 101.16, QED 0.59
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AFMHWIWEGVCZPX-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 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.46, ALogP 3.33, HBA 8, HBD 2, PSA 102.77, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RDWPPAYGJQHSBJ-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.5, ALogP 2.89, HBA 8, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc(-n4cnnn4)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JFDIWDOKWADBQP-XMMPIXPASA-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 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 514.62, ALogP 4.13, HBA 9, HBD 2, PSA 131.34, QED 0.35
Compound (SMILES): COC(=O)c1c[nH]c(-c2cc(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncn2)c1
InChIKey: SVKNARWYZZVMCH-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 408.46, ALogP 3.84, HBA 7, HBD 2, PSA 98.36, QED 0.6
Compound (SMILES): CC(C)[C@@H](Nc1cc(-n2ccnn2)ncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: CHMIPHOYWZQIDD-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 398.49, ALogP 2.59, HBA 8, HBD 1, PSA 102.66, QED 0.7
Compound (SMILES): CC(C)C[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIKey: CKXSKOOFQJLASI-SECBINFHSA-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 248.29, ALogP 1.87, HBA 4, HBD 3, PSA 90.9, QED 0.75
Compound (SMILES): O=C(OCc1ccc(Cl)nc1)c1ncnc2[nH]ccc12
InChIKey: UYFCWGWOVJNVSW-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 288.69, ALogP 2.36, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCC(=O)N2
InChIKey: DXKILNSRUHJVEU-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 = 27170 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.38, ALogP 3.1, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C3CCS(=O)(=O)CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: IIUDVUUCQMTOFR-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 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 456.57, ALogP 3.83, HBA 7, HBD 2, PSA 106.2, QED 0.6