lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2n[nH]cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: XAADAAIXGSKUQX-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 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 371.47, ALogP 2.88, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc(NC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: UGFMOVYWJFQRSJ-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 = 5848 nM (pChEMBL 5.230000019073486)
Descriptors: MW 458.52, ALogP 4.7, HBA 6, HBD 4, PSA 127.18, QED 0.33
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCc3ccno3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RUPVPMHENXHLGO-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 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 448.48, ALogP 3.46, HBA 8, HBD 3, PSA 127.19, QED 0.39
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4ncn(C)c(=O)c4c3)C(C)C)ncnc2[nH]1
InChIKey: QSOWSMQWVSSXPN-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 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 419.49, ALogP 2.76, HBA 7, HBD 3, PSA 117.59, QED 0.44
Compound (SMILES): COc1cnn(C)c1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: OCEUAKJVFAURCB-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 = 55872 nM (pChEMBL 4.25)
Descriptors: MW 434.5, ALogP 3.95, HBA 8, HBD 2, PSA 99.11, QED 0.47
Compound (SMILES): CNC(=O)c1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: XIMMYGGLDJENEH-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 = 13392 nM (pChEMBL 4.869999885559082)
Descriptors: MW 367.37, ALogP 1.26, HBA 5, HBD 4, PSA 137.07, QED 0.52
Compound (SMILES): CCn1ncc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)n1
InChIKey: QZUJERZNNGJVGT-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 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.49, ALogP 3.82, HBA 8, HBD 2, PSA 102.77, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3(CO)CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: MRNBGJYKSYERCN-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 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 451.53, ALogP 3.04, HBA 7, HBD 4, PSA 121.39, QED 0.42
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C4(C(N)=O)CC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: SHZPXFOLCCJQHQ-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 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 473.54, ALogP 3.38, HBA 8, HBD 3, PSA 132.97, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cc1F
InChIKey: VEYPUKFWBHGVAX-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.62, ALogP 5.25, HBA 6, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c3cc(F)ccc3c12)c1ccc2c(c1)OCCO2
InChIKey: RCCDJVIDATVQPN-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 = 10045 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 4.83, HBA 5, HBD 2, PSA 72.06, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)Nc3cn(C)nc3O)cc12)c1ccc2c(c1)OCCO2
InChIKey: YMYCAVBWISBGTF-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 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.5, ALogP 3.23, HBA 9, HBD 4, PSA 139.21, QED 0.34
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(NCC2C[C@@H](O)[C@@H](O)C2)cc1
InChIKey: PRQBXOWSXQLJJE-YFZMMAFXSA-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 = 27477 nM (pChEMBL 4.559999942779541)
Descriptors: MW 439.47, ALogP 1.45, HBA 7, HBD 6, PSA 160.46, QED 0.31
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnn3C3CCC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: XOKOZMBZXAIPGG-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 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.54, ALogP 5.13, HBA 7, HBD 2, PSA 89.88, QED 0.43
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c([C@@H]3CCOC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RBQSDPUTNAMVNL-FOIQADDNSA-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 = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 394.48, ALogP 4.04, HBA 6, HBD 2, PSA 81.29, QED 0.68
Compound (SMILES): Cc1ncn(C)c1NC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: ADJBXQRTZAWVDG-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 = 19669 nM (pChEMBL 4.710000038146973)
Descriptors: MW 461.53, ALogP 3.83, HBA 8, HBD 3, PSA 118.98, QED 0.4
Compound (SMILES): Cc1c(C#N)cncc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: HIPIZVMFYXIYNE-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 = 16269 nM (pChEMBL 4.789999961853027)
Descriptors: MW 440.51, ALogP 4.78, HBA 7, HBD 2, PSA 108.74, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c([C@@H]3CCCNC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: UGFRYNBGRYDQKM-IIBYNOLFSA-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 = 5543 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.52, ALogP 4.01, HBA 6, HBD 3, PSA 84.09, QED 0.59
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cn1
InChIKey: OLBYOLBVSWFVBD-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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 461.53, ALogP 3.15, HBA 8, HBD 3, PSA 118.98, QED 0.39
Compound (SMILES): C[C@@H](C(=O)O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: BBYUVETWVSEHPK-NOZJJQNGSA-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 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.24, ALogP 2.91, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)N(C)C(=O)CO2
InChIKey: IPGKGPAQZFXXFE-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 = 67368 nM (pChEMBL 4.170000076293945)
Descriptors: MW 351.41, ALogP 3.12, HBA 5, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCc3c[nH]cn3)cc12)c1ccc2c(c1)OCCO2
InChIKey: HFMXTPYSIQAOTK-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 = 2572 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.5, ALogP 3.19, HBA 7, HBD 4, PSA 129.84, QED 0.34
Compound (SMILES): Cc1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(Br)cc2)c2cc[nH]c2n1
InChIKey: UNULYKHBHJMUQB-ZDUSSCGKSA-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 = 3177 nM (pChEMBL 5.5)
Descriptors: MW 403.24, ALogP 2.97, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CC(C)(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: VMLINRUYZVZNFJ-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 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 461.53, ALogP 3.28, HBA 8, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: HRCRAEXBWPFKMH-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 = 1017 nM (pChEMBL 5.989999771118164)
Descriptors: MW 324.38, ALogP 3.54, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c([C@@]3(O)CCCNC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OYQXBDXBPODTAA-NFBKMPQASA-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 = 13947 nM (pChEMBL 4.860000133514404)
Descriptors: MW 423.52, ALogP 3.11, HBA 7, HBD 4, PSA 104.32, QED 0.5
Compound (SMILES): CNC(=O)c1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c12
InChIKey: HNAQAGBSEFXXMK-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 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 381.44, ALogP 2.9, HBA 6, HBD 3, PSA 101.16, QED 0.63
Compound (SMILES): CS(=O)(=O)NC1CCC(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ncnc4[nH]ccc34)cc2)CC1
InChIKey: WZHLERMPZFHKQM-FAFZWHIHSA-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 = 86018 nM (pChEMBL 4.070000171661377)
Descriptors: MW 500.58, ALogP 2.18, HBA 7, HBD 5, PSA 166.17, QED 0.3
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnoc3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RUPWHOAGSFPQGO-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 391.43, ALogP 4.19, HBA 7, HBD 2, PSA 98.09, QED 0.53
Compound (SMILES): O=C(NCc1nc(-c2cc3c(N4CCCC5(CC5)C4)ncnc3[nH]2)c[nH]1)c1ccc(F)nc1
InChIKey: XFPMPSFZRFJOBN-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 = 20790 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.49, ALogP 3.19, HBA 6, HBD 3, PSA 115.48, QED 0.41
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)co1
InChIKey: VQYYFCXWXIMQEY-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.51, ALogP 4.52, HBA 7, HBD 3, PSA 97.23, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC(C)(C)C#N)cc12)c1ccc2c(c1)OCCO2
InChIKey: JHOIBXZVDXGXBF-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 = 4225 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.53, ALogP 3.82, HBA 7, HBD 3, PSA 124.95, QED 0.5
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc4c3CN(C)C4=O)cc12)c1ccc2c(c1)OCCO2
InChIKey: UMQVGWKFMWSZFE-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 = 2537 nM (pChEMBL 5.599999904632568)
Descriptors: MW 469.55, ALogP 4.79, HBA 6, HBD 2, PSA 92.37, QED 0.44
Compound (SMILES): COCc1cc(CNc2ccc([C@@H](CC(=O)O)NC(=O)c3ncnc4[nH]ccc34)cc2)on1
InChIKey: LENNTCNNQOTWRW-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 = 12377 nM (pChEMBL 4.909999847412109)
Descriptors: MW 450.46, ALogP 2.65, HBA 8, HBD 4, PSA 155.26, QED 0.29
Compound (SMILES): COc1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: NJHCXRODNPWZRY-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 = 21720 nM (pChEMBL 4.659999847412109)
Descriptors: MW 340.34, ALogP 1.91, HBA 5, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnn3C)cc12)c1ccc2c(c1)OCCO2
InChIKey: IBOYGNNCCFESMH-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 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 404.47, ALogP 3.94, HBA 7, HBD 2, PSA 89.88, QED 0.52
Compound (SMILES): CCc1n[nH]cc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: MNWNFNQRXRKRJX-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 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.5, ALogP 4.49, HBA 6, HBD 3, PSA 100.74, QED 0.43
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(NCC2=NO[C@@H]3COC[C@H]23)cc1
InChIKey: ZYPCYRCCKDCPLP-JFIYKMOQSA-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 = 8332 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.46, ALogP 1.72, HBA 8, HBD 4, PSA 150.82, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cc[nH]c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: WZDOSLGZYCGXOA-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 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.46, ALogP 4.53, HBA 5, HBD 3, PSA 87.85, QED 0.47
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(-c4ccc(F)cc4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: NSPCHUWAXWAWPG-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 = 25976 nM (pChEMBL 4.579999923706055)
Descriptors: MW 484.54, ALogP 5.53, HBA 7, HBD 2, PSA 89.88, QED 0.33
Compound (SMILES): COC(=O)c1coc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)c1
InChIKey: QRPFGXDSKIXSCJ-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 = 10723 nM (pChEMBL 4.96999979019165)
Descriptors: MW 448.48, ALogP 4.58, HBA 8, HBD 2, PSA 111.5, QED 0.41
Compound (SMILES): CNC(=O)c1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)c12
InChIKey: LMYQGHQMPJKOQI-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 = 23342 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.53, ALogP 2.85, HBA 6, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3[C@@H]4CN(C)C[C@@H]43)cc12)c1ccc2c(c1)OCCO2
InChIKey: NHQPEORUKMKULE-XQTRSNPVSA-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 = 2064 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.55, ALogP 2.83, HBA 7, HBD 3, PSA 104.4, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(n3)NC(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: XKAKYZZNLJQUKC-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 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 409.45, ALogP 2.24, HBA 7, HBD 4, PSA 133.92, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: SSZRKFQGEKLBHY-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 = 38643 nM (pChEMBL 4.409999847412109)
Descriptors: MW 403.42, ALogP 1.28, HBA 6, HBD 4, PSA 154.14, QED 0.46
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)NC(=O)CO5)C(C)C)ncnc3[nH]2)co1
InChIKey: XBSVTNQFPMZKKZ-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 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 446.51, ALogP 4.08, HBA 7, HBD 4, PSA 117.1, QED 0.34
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)CCCS2(=O)=O
InChIKey: DZEYRHPNMHMSGC-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 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: RQPWWLCXQWXPBP-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 = 14574 nM (pChEMBL 4.840000152587891)
Descriptors: MW 367.37, ALogP 1.86, HBA 5, HBD 4, PSA 137.07, QED 0.52
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RDWPPAYGJQHSBJ-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 = 93525 nM (pChEMBL 4.03000020980835)
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(-c3cncn3C)cc12)c1ccc2c(c1)OCCO2
InChIKey: MYIHZXWRAXSTBO-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 = 7415 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.47, ALogP 3.94, HBA 7, HBD 2, PSA 89.88, QED 0.52
Compound (SMILES): CO[C@@H]1CCC[C@H]1NC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: YHUZDBBTMIECDG-SFGWALBWSA-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 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.55, ALogP 3.84, HBA 7, HBD 3, PSA 110.39, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(C(N)=O)c12)c1ccc2c(c1)OCCO2
InChIKey: WVTDDXAHRUXLAE-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 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.41, ALogP 2.64, HBA 6, HBD 3, PSA 115.15, QED 0.64
Compound (SMILES): CN1CC[C@@H]1[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: VBLYVZADVGEEMQ-PBHICJAKSA-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 = 66031 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 75.3, QED 0.75
Compound (SMILES): COC(=O)c1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c12
InChIKey: NAXQCDCXNXGOSO-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 = 3488 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.42, ALogP 3.32, HBA 7, HBD 2, PSA 98.36, QED 0.65