lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)[nH]n1
InChIKey: SZOONVOYVWBSBI-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 = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.47, ALogP 4.24, HBA 6, HBD 3, PSA 100.74, QED 0.46
Compound (SMILES): O=S(=O)(Cc1ccc(F)cc1)Nc1cnc2[nH]ccc2c1
InChIKey: HIWCVECUTIQYKT-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(N[C@@H](CCO)c1ccccc1F)c1ncnc2[nH]ccc12
InChIKey: JFPWAOZMKHOTLF-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 314.32, ALogP 1.95, HBA 4, HBD 3, PSA 90.9, QED 0.67
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)C3CC=CC3)c2c1C
InChIKey: ZDBUBASIVQMEIA-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 = 41999 nM (pChEMBL 4.380000114440918)
Descriptors: MW 256.31, ALogP 2.48, HBA 3, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cnc3[nH]ccc3c2)cc1C(N)=O
InChIKey: PKTFIEDYXDXYKU-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 346.37, ALogP 1.47, HBA 5, HBD 3, PSA 127.17, QED 0.64
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccnc2cn[nH]c12)c1ccc(Br)cc1
InChIKey: CSCTZOKVYORACI-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 = 10309 nM (pChEMBL 4.989999771118164)
Descriptors: MW 389.21, ALogP 2.67, HBA 4, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncnc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: RSIUOPMEGUQHER-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 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.55, ALogP 3.94, HBA 7, HBD 2, PSA 113.52, QED 0.48
Compound (SMILES): CCNC(=O)c1cc2c(N[C@H](c3ccccc3N(C)S(C)(=O)=O)C(C)C)ncnc2[nH]1
InChIKey: LIEMVZPWIXVGAH-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 444.56, ALogP 2.91, HBA 6, HBD 3, PSA 120.08, QED 0.49
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccc2c(c1)CCO2)c1ncnc2[nH]ccc12
InChIKey: GWSVTAOVQPLNIX-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 = 78425 nM (pChEMBL 4.110000133514404)
Descriptors: MW 338.32, ALogP 1.45, HBA 5, HBD 3, PSA 117.2, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)NC2c3cccc(O)c3CC2C(=O)O)cc1
InChIKey: UCQXDGPOPJQAQB-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 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 431.45, ALogP 3.76, HBA 4, HBD 5, PSA 127.76, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: HNGLMAWBZGZAMH-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 = 14094 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.51, ALogP 2.67, HBA 9, HBD 3, PSA 145.86, QED 0.4
Compound (SMILES): CNC(=O)c1cc2c(N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: HBSNGOMIXYUKLX-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 = 1788 nM (pChEMBL 5.75)
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]cc(Cl)c12)c1ccc2c(c1)OCCO2
InChIKey: POALVXMAIPIXGH-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 = 7923 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.83, ALogP 4.19, HBA 5, HBD 2, PSA 72.06, QED 0.73
Compound (SMILES): O=C(O)[C@@H]1[C@@H](c2ccccc2)CCN1c1ncnc2[nH]ccc12
InChIKey: GGWOPIXSDPHSTJ-OCCSQVGLSA-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 308.34, ALogP 2.4, HBA 4, HBD 2, PSA 82.11, QED 0.78
Compound (SMILES): COc1ccc(Nc2ncnc3[nH]ccc23)cc1OC
InChIKey: YOCRMGKMWFTAQD-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 270.29, ALogP 2.72, HBA 5, HBD 2, PSA 72.06, QED 0.76
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccco3)cc12)c1ccc2c(c1)OCCO2
InChIKey: NHQZZHQOLUQMTF-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.44, ALogP 4.8, HBA 6, HBD 2, PSA 85.2, QED 0.51
Compound (SMILES): CCCn1nccc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: KMERPDKXGPMEJT-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 = 2187 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.53, ALogP 4.81, HBA 7, HBD 2, PSA 89.88, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3cc4c(cc3Cl)OCO4)C(C)C)ncnc2[nH]1
InChIKey: WSQBWWUWDZOGKK-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 = 6222 nM (pChEMBL 5.210000038146973)
Descriptors: MW 415.88, ALogP 3.9, HBA 6, HBD 3, PSA 101.16, QED 0.56
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(C(=O)N(C)C)c12)c1ccc2c(c1)OCCO2
InChIKey: TUXUBOJGCHHMCQ-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 = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 395.46, ALogP 3.24, HBA 6, HBD 2, PSA 92.37, QED 0.69
Compound (SMILES): CNc1nc(N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c2cc[nH]c2n1
InChIKey: JNXUBUHBBCBTTE-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 353.43, ALogP 3.58, HBA 6, HBD 3, PSA 84.09, QED 0.65
Compound (SMILES): CC(C)[C@H](Nc1ncnc(N2CCCC2)n1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: ZQVHJYPCQXOSSJ-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 401.54, ALogP 3, HBA 7, HBD 1, PSA 88.08, QED 0.82
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cccc2[nH]cnc12)c1ccc(Br)cc1
InChIKey: SFPIFJBNIDBQMY-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 = 39188 nM (pChEMBL 4.409999847412109)
Descriptors: MW 388.22, ALogP 3.27, HBA 3, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1CSc1ncnc2[nH]cnc12
InChIKey: DPWRQNXVLWDJGV-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 338.4, ALogP 2.24, HBA 8, HBD 1, PSA 98.06, QED 0.45
Compound (SMILES): CC(C)[C@@H](NC(=O)c1c[nH]c2c(NC(=O)NC3CC3)cccc12)C(F)F
InChIKey: KBXWNPKFNDEQFD-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 364.4, ALogP 3.47, HBA 2, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c([C@@]3(O)CCOC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: WQNHDGPMWAVVPE-DENIHFKCSA-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 = 9980 nM (pChEMBL 5)
Descriptors: MW 410.47, ALogP 3.15, HBA 7, HBD 3, PSA 101.52, QED 0.59
Compound (SMILES): CO[C@@H]1CCCN(C(=O)c2cnn3ccc(C4CCN(C(=O)c5ccccc5)CC4)cc23)C1
InChIKey: HHJFJVJQXVIJTJ-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 446.55, ALogP 3.61, HBA 5, HBD 0, PSA 67.15, QED 0.61
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc(N4CC(O)C4)nc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: OJUYAPBHBXBKDL-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 519.63, ALogP 3.12, HBA 9, HBD 3, PSA 136.99, QED 0.35
Compound (SMILES): CC(C)[C@H](Nc1ncnc(O)c1Cl)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VPXFPNDCQFAFJI-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 381.89, ALogP 3.36, HBA 6, HBD 2, PSA 92.18, QED 0.84
Compound (SMILES): CC(C)[C@@H](c1ccc2c(c1)OCCO2)N(C)c1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12
InChIKey: YBARVFVRLOZCMA-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 = 20064 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.53, ALogP 2.91, HBA 8, HBD 2, PSA 124.18, QED 0.43
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc(F)c(C#N)c1
InChIKey: WTWJKNIXZDFAJU-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 = 4146 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.35, ALogP 3.78, HBA 4, HBD 2, PSA 77.39, QED 0.77
Compound (SMILES): Cc1nn(CC(C)C)c(Cl)c1[C@@H]1CCCN1c1ncnc2[nH]ccc12
InChIKey: UZCQIUBOUDCUJD-AWEZNQCLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 358.88, ALogP 4.11, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(=O)Nc2c(C(=O)O)oc3cc(Br)ccc23)cc1)NC1CC1
InChIKey: QQHFLGGAMVAOAE-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 458.27, ALogP 4.43, HBA 4, HBD 4, PSA 120.67, QED 0.45
Compound (SMILES): CC(C)[C@@H](Nc1nc(N(C)C)nc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: OAHUBNVGFTZEQW-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 367.45, ALogP 3.6, HBA 6, HBD 2, PSA 75.3, QED 0.72
Compound (SMILES): Cc1ccoc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: KSAZXEHJHYROQU-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 = 43948 nM (pChEMBL 4.360000133514404)
Descriptors: MW 404.47, ALogP 5.11, HBA 6, HBD 2, PSA 85.2, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(C(=O)N(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: GWOOLNIRQHQARJ-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 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 472.55, ALogP 4.3, HBA 7, HBD 2, PSA 105.26, QED 0.43
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc(CN4CCS(=O)(=O)CC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: IJXJZFZJESTBAL-HHHXNRCGSA-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 = 3252 nM (pChEMBL 5.489999771118164)
Descriptors: MW 547.68, ALogP 4.44, HBA 8, HBD 2, PSA 109.44, QED 0.35
Compound (SMILES): CNS(=O)(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: FHUIJWAQRCVMCJ-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 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 463.59, ALogP 2.4, HBA 7, HBD 3, PSA 133.91, QED 0.51
Compound (SMILES): CC(C)[C@@H](Nc1n[nH]c2ncccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: NHPBNVINEAFATB-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 = 43542 nM (pChEMBL 4.360000133514404)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CN(C)c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(Br)cc2)nc1
InChIKey: AIPFYHWZLYBABR-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 392.25, ALogP 2.86, HBA 4, HBD 2, PSA 82.53, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2C(=O)O)cc1)c1ccc2c(c1)OCCO2
InChIKey: IGLODMKLGWVQNI-NZQKXSOJSA-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 458.47, ALogP 3.44, HBA 5, HBD 3, PSA 113.96, QED 0.54
Compound (SMILES): CC(C)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ncnc2[nH]ccc12
InChIKey: XGCBMXZHYDNZIA-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 326.38, ALogP 3.09, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(O)CC(NC(=O)c1ncnc2[nH]ccc12)c1ccc(NC2C[C@H]3CC(CO)C[C@@H]23)cc1
InChIKey: PZSDTAJNLKXHTI-YCTQYLNWSA-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 449.51, ALogP 2.72, HBA 6, HBD 5, PSA 140.23, QED 0.36
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)[nH]1
InChIKey: LZEDQOZHFNDYQQ-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 = 2974 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.5, ALogP 4.74, HBA 6, HBD 3, PSA 104.92, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)NC(=O)[C@@H](C)O2
InChIKey: ZPGWNGDWHONPDF-BDJLRTHQSA-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 = 2691 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.41, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.67
Compound (SMILES): CC(C)[C@@H]1C(=O)NCCN1c1ncnc2[nH]ccc12
InChIKey: CQFMTHKPYLBMFG-SNVBAGLBSA-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 = 35261 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.31, ALogP 0.92, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): CNc1nccc(N[C@@H](c2ccc3c(c2)S(=O)(=O)CCC3)C(C)C)n1
InChIKey: BVAXLPQPNMBNNY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 360.48, ALogP 3.05, HBA 6, HBD 2, PSA 83.98, QED 0.85
Compound (SMILES): Cc1cnn(C)c1NC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: FFCVLHZXLNWZGN-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 = 27268 nM (pChEMBL 4.559999942779541)
Descriptors: MW 461.53, ALogP 3.83, HBA 8, HBD 3, PSA 118.98, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)NCC2
InChIKey: ZOAYHKFZRLYEIR-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 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 371.47, ALogP 2.6, HBA 5, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(n1)S(=O)(=O)CCC2
InChIKey: SFIVQLRPFXQAEA-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 = 1115 nM (pChEMBL 5.949999809265137)
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(Br)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VAONVVNMXRCJSV-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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.37, ALogP 4.25, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): CC(C)Cc1ccc2c(NC(=O)c3ccc(NC(=O)NC4CC4)cc3)c(C(=O)O)sc2n1
InChIKey: PGDBIONPVJHOAN-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 452.54, ALogP 4.73, HBA 5, HBD 4, PSA 120.42, QED 0.41
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O
InChIKey: RBCLNCQDYKLDOO-MRVPVSSYSA-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 = 30658 nM (pChEMBL 4.510000228881836)
Descriptors: MW 233.28, ALogP 0.88, HBA 4, HBD 3, PSA 96.69, QED 0.73
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIKey: XQKDBXAKZGIFNS-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 328.3, ALogP 2.04, HBA 4, HBD 3, PSA 107.97, QED 0.66
Compound (SMILES): O=C(O)C[C@@H](NC(=O)Cc1c[nH]c2ncccc12)c1ccc(Br)cc1
InChIKey: YNHJWZHBTDHNMX-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 402.25, ALogP 3.2, HBA 3, HBD 3, PSA 95.08, QED 0.59