lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3(CO)CCC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OHAMLAFFRWWEAC-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 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.55, ALogP 3.43, HBA 7, HBD 4, PSA 121.39, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cn1)c1ncnc2[nH]ccc12
InChIKey: WZYHTARYLKIKFH-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 271.26, ALogP 1.42, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc4[nH]ncc4c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: UKQORZLOMCGXSC-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 = 20454 nM (pChEMBL 4.690000057220459)
Descriptors: MW 440.51, ALogP 5.08, HBA 6, HBD 3, PSA 100.74, QED 0.35
Compound (SMILES): CC(C)[C@@H](NCc1ccc(-n2ccnc2)cc1)c1ccc2c(c1)OCCO2
InChIKey: DEZBKAKYFCCOQK-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 363.46, ALogP 4.13, HBA 5, HBD 1, PSA 48.31, QED 0.72
Compound (SMILES): O=C(N[C@@H](CO)Cc1ccncc1)c1ncnc2[nH]ccc12
InChIKey: NAQNAQTVZQOOGQ-LLVKDONJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 297.32, ALogP 0.69, HBA 5, HBD 3, PSA 103.79, QED 0.64
Compound (SMILES): COc1nn(C)cc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: PHSCMATUJQCIQV-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 = 1789 nM (pChEMBL 5.75)
Descriptors: MW 434.5, ALogP 3.95, HBA 8, HBD 2, PSA 99.11, QED 0.47
Compound (SMILES): CC(C)[C@@H](c1ccc2c(c1)OCCO2)N(C)c1ncnc2[nH]c(Br)cc12
InChIKey: HJXUVVCMGIATRW-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 417.31, ALogP 4.33, HBA 5, HBD 1, PSA 63.27, QED 0.69
Compound (SMILES): O=C(O)[C@H](CC1CC1)Nc1ncnc2[nH]ccc12
InChIKey: HLKVRUDJSKGFAD-VIFPVBQESA-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 246.27, ALogP 1.62, HBA 4, HBD 3, PSA 90.9, QED 0.75
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCCC3CN(C)C3)cc12)c1ccc2c(c1)OCCO2
InChIKey: MPDHTJONAQZCOH-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 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 464.57, ALogP 3.22, HBA 7, HBD 3, PSA 104.4, QED 0.47
Compound (SMILES): Cc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: TXPLYWXNXJKSIH-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 = 6387 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.34, ALogP 2.21, HBA 4, HBD 3, PSA 107.97, QED 0.67
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(S(N)(=O)=O)c12)c1ccc2c(c1)OCCO2
InChIKey: PWYDKNUZBTWSPK-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 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.46, ALogP 2.19, HBA 7, HBD 3, PSA 132.22, QED 0.59
Compound (SMILES): Cn1ncc2c(N[C@@H](c3ccc4c(c3)OCCO4)C3CC3)ncnc21
InChIKey: ZLJPSHMTNYYZIU-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 337.38, ALogP 2.7, HBA 7, HBD 1, PSA 74.09, QED 0.79
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NC3CN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: BDLKQPHDUZTNPZ-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 482.61, ALogP 2.53, HBA 7, HBD 3, PSA 120.08, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc(C#N)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OSOSPNOVAVLBFJ-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 = 17769 nM (pChEMBL 4.75)
Descriptors: MW 425.49, ALogP 5.08, HBA 6, HBD 2, PSA 95.85, QED 0.46
Compound (SMILES): Cc1nn(C)cc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: IXDBIMAARMTSLP-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 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.5, ALogP 4.25, HBA 7, HBD 2, PSA 89.88, QED 0.5
Compound (SMILES): c1nc(N[C@@H](c2ccc3c(c2)OCCO3)C2CNC2)c2cc[nH]c2n1
InChIKey: GBUQECHQZRRNGG-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 337.38, ALogP 2.1, HBA 6, HBD 3, PSA 84.09, QED 0.68
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(NC(=O)NC3CC3)cc2)cc1
InChIKey: OHEMDWQJUJGVEQ-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 = 57461 nM (pChEMBL 4.239999771118164)
Descriptors: MW 397.43, ALogP 2.92, HBA 4, HBD 4, PSA 116.76, QED 0.55
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn[nH]c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: DUDLAUWJUXWZDU-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.54, ALogP 3.88, HBA 6, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): Cc1nnn(C)c1-c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: NRXRSCQOATVKNJ-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 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465.58, ALogP 3.59, HBA 8, HBD 2, PSA 118.45, QED 0.46
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc2[nH]ccc2cn1)c1ccc(Br)cc1
InChIKey: WXDYDVZNHNTTBA-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 = 6825 nM (pChEMBL 5.170000076293945)
Descriptors: MW 388.22, ALogP 3.27, HBA 3, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)N[C@@H]3CCN(C)C3)cc12)c1ccc2c(c1)OCCO2
InChIKey: ZSAPGZBSVVAICW-IIBYNOLFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 450.54, ALogP 2.97, HBA 7, HBD 3, PSA 104.4, QED 0.53
Compound (SMILES): CC(C)[C@H](Nc1cc(-n2nccn2)ncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: HVJKAHCGQAUYJB-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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 398.49, ALogP 2.59, HBA 8, HBD 1, PSA 102.66, QED 0.7
Compound (SMILES): O=C(Nc1cccc2c(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C(=O)O)c[nH]c12)NC1CC1
InChIKey: LBNHXJVTFIKCIZ-QFBILLFUSA-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 = 3474 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.45, ALogP 3.18, HBA 3, HBD 5, PSA 123.32, QED 0.44
Compound (SMILES): COc1cccc([C@@H](Nc2ncnc3[nH]ccc23)C(C)C)c1
InChIKey: ZZWWPUYECBPVLH-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 = 25708 nM (pChEMBL 4.590000152587891)
Descriptors: MW 296.37, ALogP 3.78, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F
InChIKey: GXLCUYJXVMTDDX-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 = 15162 nM (pChEMBL 4.820000171661377)
Descriptors: MW 240.26, ALogP 2.66, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): CC(C)[C@H](Nc1ncnc2c1CCO2)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: FXODOEXIHYRLRT-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 373.48, ALogP 2.94, HBA 6, HBD 1, PSA 81.18, QED 0.89
Compound (SMILES): c1nc(N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)c2cc[nH]c2n1
InChIKey: FMIXDFUEEMCIOL-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 351.41, ALogP 2.81, HBA 6, HBD 2, PSA 75.3, QED 0.76
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccnc2ccccc12)c1ccc2c(c1)OCCO2
InChIKey: UQLOHDKBHLEZNB-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 362.43, ALogP 4.13, HBA 4, HBD 1, PSA 60.45, QED 0.76
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2c1CNCC2)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LBLBBAXOUVBYSE-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 386.52, ALogP 2.65, HBA 6, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): Cc1nc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCCC5)c4c3)CC2)c(=O)[nH]c1C
InChIKey: PGILNJYXZXHYCW-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 462.55, ALogP 2.68, HBA 6, HBD 1, PSA 103.67, QED 0.64
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)O)cc12)c1ccc2c(c1)OCCO2
InChIKey: BRFFNLHGPBMFJR-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 = 11659 nM (pChEMBL 4.929999828338623)
Descriptors: MW 368.39, ALogP 3.24, HBA 6, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccc2[nH]ccc2n1)c1ccc(Br)cc1
InChIKey: RPRLEBLWBSIJBD-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 = 41212 nM (pChEMBL 4.380000114440918)
Descriptors: MW 388.22, ALogP 3.27, HBA 3, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC(C)[C@@H](Nc1cc(NCC(F)(F)F)ncn1)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JOEMJCCYLANLPW-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 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.48, ALogP 3.98, HBA 6, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCc3ccn(C)n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: JXXFYVSQLMUYKK-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 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.53, ALogP 3.2, HBA 8, HBD 3, PSA 118.98, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NC3COC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OJTVDXHUWMQJJB-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 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 423.47, ALogP 2.67, HBA 7, HBD 3, PSA 110.39, QED 0.56
Compound (SMILES): CC(C)c1c[nH]nc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: ZWXNOTSEMKELPQ-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 363.42, ALogP 4.43, HBA 3, HBD 4, PSA 98.91, QED 0.54
Compound (SMILES): O[C@H]1CCCC[C@@H]1Nc1ncnc2[nH]ccc12
InChIKey: FIVRTGMLMASIKD-UWVGGRQHSA-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 = 55365 nM (pChEMBL 4.260000228881836)
Descriptors: MW 232.29, ALogP 1.67, HBA 4, HBD 3, PSA 73.83, QED 0.74
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIKey: JDFXIEGECAJIPV-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 = 15356 nM (pChEMBL 4.809999942779541)
Descriptors: MW 234.26, ALogP 1.48, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)c[nH]1
InChIKey: DOJIPKDQBQXMSR-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 = 9528 nM (pChEMBL 5.019999980926514)
Descriptors: MW 403.49, ALogP 4.84, HBA 5, HBD 3, PSA 87.85, QED 0.44
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCCc3cn[nH]c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: WRRFPMWYIUTVIG-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 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.53, ALogP 3.23, HBA 7, HBD 4, PSA 129.84, QED 0.32
Compound (SMILES): CCc1coc(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ncnc4[nH]ccc34)cc2)n1
InChIKey: IJBDSUJWEAFKJC-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 = 13886 nM (pChEMBL 4.860000133514404)
Descriptors: MW 420.43, ALogP 3.2, HBA 7, HBD 4, PSA 146.03, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C(=O)O)cnn2c1)NC1CC1
InChIKey: VOBVIKQGESAULT-QFBILLFUSA-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 = 63771 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.44, ALogP 2.35, HBA 5, HBD 4, PSA 124.83, QED 0.51
Compound (SMILES): CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)n1c(=O)[nH]c2c(N)ccnc21
InChIKey: GYXCNNLCNBDKDV-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 386.48, ALogP 2.27, HBA 6, HBD 2, PSA 110.84, QED 0.72
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2n[nH]cc12)c1cnn(C)c1
InChIKey: LYDCSQLTUZEBTE-LLVKDONJSA-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 = 43056 nM (pChEMBL 4.369999885559082)
Descriptors: MW 271.33, ALogP 1.9, HBA 6, HBD 2, PSA 84.31, QED 0.76
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: YPVUSACRFBFPKY-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 398.49, ALogP 2.8, HBA 5, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): CC(C)(C)n1cc([C@H]2N(c3ncnc4[nH]ccc34)CC23CCOCC3)cn1
InChIKey: ZBKYMKVQUNGQAR-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 366.47, ALogP 3.27, HBA 6, HBD 1, PSA 71.86, QED 0.75
Compound (SMILES): CCc1coc(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3c[nH]c4ncncc34)cc2)n1
InChIKey: MXNWOVNPOAWWEE-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 = 70879 nM (pChEMBL 4.150000095367432)
Descriptors: MW 420.43, ALogP 3.2, HBA 7, HBD 4, PSA 146.03, QED 0.34
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)n(C)n1
InChIKey: HPEIETODZKDYCA-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 = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 418.5, ALogP 4.25, HBA 7, HBD 2, PSA 89.88, QED 0.5
Compound (SMILES): CCn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cn1
InChIKey: TXPCBFOHZCOWFX-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 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.5, ALogP 4.42, HBA 7, HBD 2, PSA 89.88, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NC3CN(C)C3)cc12)c1ccc2c(c1)OCCO2
InChIKey: ZDIROXOWXNSOCY-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 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.52, ALogP 2.58, HBA 7, HBD 3, PSA 104.4, QED 0.55
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)[C@@H]3CCCc4ncccc43)c2c1C
InChIKey: PCKOBVAWOHGWJG-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 321.38, ALogP 3.03, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccc(Br)cc1)c1ncnc2[nH]ccc12
InChIKey: HQBMMJQALUWRCW-LLVKDONJSA-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 = 52149 nM (pChEMBL 4.28000020980835)
Descriptors: MW 375.18, ALogP 2.28, HBA 4, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)[C@@H]1CCS(=O)(=O)C1
InChIKey: PVMFDFRUYPWHOV-RKDXNWHRSA-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 280.35, ALogP 1.19, HBA 5, HBD 2, PSA 87.74, QED 0.88
Compound (SMILES): Cn1nc(C(=O)O)cc1C(=O)N1CCC(c2ccn3ncc(C(=O)N4CCCCC4)c3c2)CC1
InChIKey: FNVJDBISBSNIJA-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 464.53, ALogP 2.41, HBA 7, HBD 1, PSA 113.04, QED 0.63