lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H](Nc2ncnc3[nH]ccc23)C(C)C)cc1OC
InChIKey: POTTVCQZGMRYPZ-INIZCTEOSA-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 326.4, ALogP 3.78, HBA 5, HBD 2, PSA 72.06, QED 0.72
Compound (SMILES): CC(C)(NC(=O)c1ncnc2[nH]ccc12)c1cc(C(=O)O)[nH]n1
InChIKey: FNQNRXKAQGGIAH-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 314.31, ALogP 1.04, HBA 5, HBD 4, PSA 136.65, QED 0.57
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(C#N)c12)c1ccc2c(c1)OCCO2
InChIKey: WVURYMITTNHSFQ-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 = 4357 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.39, ALogP 3.41, HBA 6, HBD 2, PSA 95.85, QED 0.75
Compound (SMILES): O=C(NCSC[C@@H](NC(=O)c1ncnc2[nH]ccc12)C(=O)O)c1ccccc1
InChIKey: CFFQEPBNFJOZPM-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 399.43, ALogP 1.26, HBA 6, HBD 4, PSA 137.07, QED 0.33
Compound (SMILES): CCc1[nH]nnc1NC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: VGEBLOGOWYUQHY-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 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.51, ALogP 3.47, HBA 8, HBD 4, PSA 142.73, QED 0.33
Compound (SMILES): CCn1nccc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: SVKCNCYLWWGSIX-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 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.5, ALogP 4.42, HBA 7, HBD 2, PSA 89.88, QED 0.48
Compound (SMILES): CC(C)[C@H](Nc1cc(-c2nc[nH]n2)ncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: YZLPPHZFWHLVHP-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 398.49, ALogP 2.79, HBA 7, HBD 2, PSA 113.52, QED 0.68
Compound (SMILES): COC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: RIIACHWNRAKQMS-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 = 5312 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.42, ALogP 3.32, HBA 7, HBD 2, PSA 98.36, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc(Cn4ccnc4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: KYQBQQIQMBIEJS-AREMUKBSSA-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 480.57, ALogP 5.45, HBA 7, HBD 2, PSA 89.88, QED 0.32
Compound (SMILES): COc1c(Cl)ncnc1N[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)C(C)C
InChIKey: RZDBOBWBJZCXSV-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 395.91, ALogP 3.67, HBA 6, HBD 1, PSA 81.18, QED 0.78
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NC[C@@H]3CCOC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OPSAEAJJLXUBJJ-YCRPNKLZSA-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 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 451.53, ALogP 3.3, HBA 7, HBD 3, PSA 110.39, QED 0.51
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3CN(C)C3)cc12)c1ccc2c(c1)OCCO2
InChIKey: QANJVUITQIBJQI-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 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 450.54, ALogP 2.83, HBA 7, HBD 3, PSA 104.4, QED 0.51
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](CCc3cccc(NS(C)(=O)=O)c3)C(C)C)ncnc2[nH]1
InChIKey: MDNZBMVHNBQYIN-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 458.59, ALogP 3.15, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): CNc1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c12
InChIKey: UCRHEAOFMPTWGB-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 = 28921 nM (pChEMBL 4.539999961853027)
Descriptors: MW 353.43, ALogP 3.58, HBA 6, HBD 3, PSA 84.09, QED 0.65
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)c3ccc(C(F)(F)F)nc3)c2c1C
InChIKey: LCCWBEXQBUHJQV-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 335.29, ALogP 3.24, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CC(C)[C@H](Oc1cc(N)ncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: BSAIYNNHJUULAE-KRWDZBQOSA-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 = 59840 nM (pChEMBL 4.21999979019165)
Descriptors: MW 347.44, ALogP 2.55, HBA 6, HBD 1, PSA 95.17, QED 0.91
Compound (SMILES): CCNC(=O)c1cc2c(N[C@H](c3cnc(C(=O)N(C)C)nc3)C(C)C)ncnc2[nH]1
InChIKey: CEHZVFILPFWLIH-HNNXBMFYSA-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 = 47457 nM (pChEMBL 4.320000171661377)
Descriptors: MW 410.48, ALogP 2.01, HBA 7, HBD 3, PSA 128.79, QED 0.54
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: ALWGPELAHVXZMN-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 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 448.49, ALogP 2.28, HBA 9, HBD 3, PSA 145.86, QED 0.39
Compound (SMILES): N#CCc1cccc(S(=O)(=O)Nc2cnc3[nH]ccc3c2)c1
InChIKey: KZLJYDALGYBQKV-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 312.35, ALogP 2.43, HBA 4, HBD 2, PSA 98.64, QED 0.77
Compound (SMILES): FC(F)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: FXLTZAFRJQFZOD-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 = 15952 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.31, ALogP 3.15, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn([C@@H](C)C(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: BXWVNTWEAPIZCT-LHSJRXKWSA-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 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 461.53, ALogP 3.45, HBA 8, HBD 3, PSA 132.97, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccn(C(C)C)n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: KZLZTLGUXZYJFQ-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 = 2272 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.53, ALogP 4.98, HBA 7, HBD 2, PSA 89.88, QED 0.45
Compound (SMILES): Cc1c(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cnn1C
InChIKey: NHKSNEZXXGTBJJ-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 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.5, ALogP 4.25, HBA 7, HBD 2, PSA 89.88, QED 0.5
Compound (SMILES): COc1ccc([C@@H](Cc2nn[nH]n2)NC(=O)c2nc(C)nc3[nH]ccc23)cc1
InChIKey: JJMUBLUNDZWCID-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 = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.4, ALogP 1.5, HBA 7, HBD 3, PSA 134.36, QED 0.46
Compound (SMILES): O=C(O)c1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCCC5)c4c3)CC2)o1
InChIKey: ALHAEWMATRMBAQ-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 = 68052 nM (pChEMBL 4.170000076293945)
Descriptors: MW 450.5, ALogP 3.27, HBA 6, HBD 1, PSA 108.36, QED 0.65
Compound (SMILES): CC(C)[C@H](Nc1ncncc1-n1cncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WSLMZEKIYSODAS-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 398.49, ALogP 2.59, HBA 8, HBD 1, PSA 102.66, QED 0.7
Compound (SMILES): C=CCn1c(Sc2ncnc3[nH]ccc23)nc2sccc2c1=O
InChIKey: GRWRHCVVKIZYOW-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 341.42, ALogP 3.07, HBA 7, HBD 1, PSA 76.46, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCCC(F)F)cc12)c1ccc2c(c1)OCCO2
InChIKey: GFZJRHSSGDLOLA-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 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 445.47, ALogP 3.92, HBA 6, HBD 3, PSA 101.16, QED 0.49
Compound (SMILES): O=S(=O)(Cc1ccccc1F)Nc1cnc2[nH]ccc2c1
InChIKey: MUFXTPQRQQUGIP-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 305.33, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O[C@@H]1CCCC[C@@H]1Nc1ncnc2[nH]ccc12
InChIKey: FIVRTGMLMASIKD-VHSXEESVSA-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 232.29, ALogP 1.67, HBA 4, HBD 3, PSA 73.83, QED 0.74
Compound (SMILES): O=C(Nc1cccc2c(C(=O)Nc3cc4c(cc3C(=O)O)OCCO4)c[nH]c12)NC1CC1
InChIKey: OBXMZISSPVYXAO-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 436.42, ALogP 3.17, HBA 5, HBD 5, PSA 141.78, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1F)c1ncnc2[nH]ccc12
InChIKey: ZSSXKZMHBHXSTL-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 270.27, ALogP 2.03, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C3=CCOC3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QSFMFZUYFVRNFR-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 438.55, ALogP 3.9, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): CNC(=O)c1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: HLCFJLRHYIUUQL-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 = 18677 nM (pChEMBL 4.730000019073486)
Descriptors: MW 367.37, ALogP 1.26, HBA 5, HBD 4, PSA 137.07, QED 0.52
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AUYUXKUHCFEGAY-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 475.55, ALogP 3.49, HBA 8, HBD 2, PSA 110.19, QED 0.42
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCO5)C(C)C)ncnc3[nH]2)co1
InChIKey: YVEKSOWXFCZZQU-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.58, ALogP 3.91, HBA 8, HBD 3, PSA 122.14, QED 0.36
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(OCCN(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: VHAFIVOMGONIRP-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 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.59, ALogP 4.54, HBA 8, HBD 2, PSA 97.42, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnn3C3CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: NBLIMNKRONCEBL-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 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 430.51, ALogP 4.74, HBA 7, HBD 2, PSA 89.88, QED 0.46
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-AVRDEDQJSA-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 = 3145 nM (pChEMBL 5.5)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): NC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)C1CCCCC1
InChIKey: JBVYIRYEKBSUOQ-GFCCVEGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 315.38, ALogP 1.51, HBA 4, HBD 3, PSA 113.76, QED 0.78
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)C(=O)NCC2
InChIKey: RJAAICIZYTZVRX-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 = 2248 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.41, ALogP 3.05, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1C(=O)O)c1cnn2ccc(C3CCN(C(=O)c4ccccc4)CC3)cc12
InChIKey: MXHWBJGDRNJHAR-IRLDBZIGSA-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 = 35766 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.53, ALogP 3.34, HBA 5, HBD 2, PSA 104.01, QED 0.61
Compound (SMILES): CC(C)[C@H](Nc1ncnc(-n2cccn2)n1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: BHSNEQVROXXJBK-KRWDZBQOSA-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): COC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)CCN4)C(C)C)ncnc2[nH]1
InChIKey: HJSUXLCACSOVDY-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 = 28794 nM (pChEMBL 4.539999961853027)
Descriptors: MW 365.44, ALogP 3.52, HBA 6, HBD 3, PSA 91.93, QED 0.6
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(S(=O)(=O)N(C)C)c12)c1ccc2c(c1)OCCO2
InChIKey: DEDSSBWWGNIGPY-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 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 431.52, ALogP 2.79, HBA 7, HBD 2, PSA 109.44, QED 0.62
Compound (SMILES): O=C(O)[C@H](CC1CCCCC1)Nc1ncnc2[nH]ccc12
InChIKey: NELGLLLSAJHZJX-LBPRGKRZSA-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 = 92316 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.35, ALogP 2.79, HBA 4, HBD 3, PSA 90.9, QED 0.79
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(-c3cc4c(N[C@@H](c5ccc6c(c5)S(=O)(=O)CCC6)C(C)C)ncnc4[nH]3)c2)CC1
InChIKey: BAKHFAHQAALXLH-SSEXGKCCSA-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 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 586.76, ALogP 4.82, HBA 7, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): Cc1cnn(-c2ccc(-c3cc4c(N[C@@H](c5ccc6c(c5)OCCO6)C(C)C)ncnc4[nH]3)cc2)c1
InChIKey: RKIIUFLWASNDPF-AREMUKBSSA-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 480.57, ALogP 5.7, HBA 7, HBD 2, PSA 89.88, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N[C@@H]5CCC[C@@H]5C(=O)O)c4c3)CC2)cc1
InChIKey: BHIGTVYVSUGUHH-JTHBVZDNSA-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 = 20196 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.56, ALogP 3.35, HBA 6, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(C#N)nc3)cc12)c1ccc2c(c1)OCCO2
InChIKey: PQLYTUBCZKOCOK-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 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 426.48, ALogP 4.47, HBA 7, HBD 2, PSA 108.74, QED 0.48
Compound (SMILES): CCc1cnn(C)c1NC(=O)c1ncnc2[nH]ccc12
InChIKey: KPYNOZUHTZAFAL-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 270.3, ALogP 1.51, HBA 5, HBD 2, PSA 88.49, QED 0.75
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccnc(-n2cccc2)c1)c1ccc(Br)cc1
InChIKey: SUAVEIRDUSUTDL-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 414.26, ALogP 3.58, HBA 4, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn(C)nc3C3CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: STHBSWIDLKRKIS-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.54, ALogP 4.82, HBA 7, HBD 2, PSA 89.88, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: FSOPVDVKYHLXNE-LBPRGKRZSA-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.21, ALogP 2.67, HBA 4, HBD 3, PSA 107.97, QED 0.62