lovingscience/chembl-v37-raw-activities huggingface dataset:
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 > 99500 nM (pChEMBL 4.001999855041504)
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 = 967 nM (pChEMBL 6.010000228881836)
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 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.47, ALogP 2.88, HBA 6, HBD 2, PSA 100.63, 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 = 2949 nM (pChEMBL 5.53000020980835)
Descriptors: MW 328.3, ALogP 2.04, HBA 4, HBD 3, PSA 107.97, QED 0.66
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(C#N)c12)c1ccc2c(c1)OCCO2
InChIKey: WVURYMITTNHSFQ-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3816 nM (pChEMBL 5.420000076293945)
Descriptors: MW 349.39, ALogP 3.41, HBA 6, HBD 2, PSA 95.85, QED 0.75
Compound (SMILES): CCc1[nH]nnc1NC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: VGEBLOGOWYUQHY-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 462.51, ALogP 3.47, HBA 8, HBD 4, PSA 142.73, QED 0.33
Compound (SMILES): CCn1nccc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: SVKCNCYLWWGSIX-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.5, ALogP 4.42, HBA 7, HBD 2, PSA 89.88, QED 0.48
Compound (SMILES): COC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: RIIACHWNRAKQMS-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 6501 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.42, ALogP 3.32, HBA 7, HBD 2, PSA 98.36, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NC[C@@H]3CCOC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OPSAEAJJLXUBJJ-YCRPNKLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 451.53, ALogP 3.3, HBA 7, HBD 3, PSA 110.39, QED 0.51
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3CN(C)C3)cc12)c1ccc2c(c1)OCCO2
InChIKey: QANJVUITQIBJQI-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.54, ALogP 2.83, HBA 7, HBD 3, PSA 104.4, QED 0.51
Compound (SMILES): FC(F)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: FXLTZAFRJQFZOD-ZDUSSCGKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 22754 nM (pChEMBL 4.639999866485596)
Descriptors: MW 332.31, ALogP 3.15, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn([C@@H](C)C(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: BXWVNTWEAPIZCT-LHSJRXKWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.53, ALogP 3.45, HBA 8, HBD 3, PSA 132.97, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccn(C(C)C)n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: KZLZTLGUXZYJFQ-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2616 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.53, ALogP 4.98, HBA 7, HBD 2, PSA 89.88, QED 0.45
Compound (SMILES): Cc1c(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cnn1C
InChIKey: NHKSNEZXXGTBJJ-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.5, ALogP 4.25, HBA 7, HBD 2, PSA 89.88, QED 0.5
Compound (SMILES): COc1ccc([C@@H](Cc2nn[nH]n2)NC(=O)c2nc(C)nc3[nH]ccc23)cc1
InChIKey: JJMUBLUNDZWCID-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.4, ALogP 1.5, HBA 7, HBD 3, PSA 134.36, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCCC(F)F)cc12)c1ccc2c(c1)OCCO2
InChIKey: GFZJRHSSGDLOLA-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1336 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.47, ALogP 3.92, HBA 6, HBD 3, PSA 101.16, QED 0.49
Compound (SMILES): O[C@@H]1CCCC[C@@H]1Nc1ncnc2[nH]ccc12
InChIKey: FIVRTGMLMASIKD-VHSXEESVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 95327 nM (pChEMBL 4.019999980926514)
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]c(C3=CCOC3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QSFMFZUYFVRNFR-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 438.55, ALogP 3.9, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): CNC(=O)c1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: HLCFJLRHYIUUQL-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 17369 nM (pChEMBL 4.760000228881836)
Descriptors: MW 367.37, ALogP 1.26, HBA 5, HBD 4, PSA 137.07, QED 0.52
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AUYUXKUHCFEGAY-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.55, ALogP 3.49, HBA 8, HBD 2, PSA 110.19, QED 0.42
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(OCCN(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: VHAFIVOMGONIRP-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.59, ALogP 4.54, HBA 8, HBD 2, PSA 97.42, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnn3C3CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: NBLIMNKRONCEBL-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.51, ALogP 4.74, HBA 7, HBD 2, PSA 89.88, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)C(=O)NCC2
InChIKey: RJAAICIZYTZVRX-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.41, ALogP 3.05, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)CCN4)C(C)C)ncnc2[nH]1
InChIKey: HJSUXLCACSOVDY-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 37604 nM (pChEMBL 4.420000076293945)
Descriptors: MW 365.44, ALogP 3.52, HBA 6, HBD 3, PSA 91.93, QED 0.6
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(S(=O)(=O)N(C)C)c12)c1ccc2c(c1)OCCO2
InChIKey: DEDSSBWWGNIGPY-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3981 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.52, ALogP 2.79, HBA 7, HBD 2, PSA 109.44, QED 0.62
Compound (SMILES): O=C(O)[C@H](CC1CCCCC1)Nc1ncnc2[nH]ccc12
InChIKey: NELGLLLSAJHZJX-LBPRGKRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 91831 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.35, ALogP 2.79, HBA 4, HBD 3, PSA 90.9, QED 0.79
Compound (SMILES): CC(=O)N1CCN(Cc2cccc(-c3cc4c(N[C@@H](c5ccc6c(c5)S(=O)(=O)CCC6)C(C)C)ncnc4[nH]3)c2)CC1
InChIKey: BAKHFAHQAALXLH-SSEXGKCCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 586.76, ALogP 4.82, HBA 7, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N[C@@H]5CCC[C@@H]5C(=O)O)c4c3)CC2)cc1
InChIKey: BHIGTVYVSUGUHH-JTHBVZDNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 24610 nM (pChEMBL 4.610000133514404)
Descriptors: MW 490.56, ALogP 3.35, HBA 6, HBD 2, PSA 113.24, QED 0.55
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(C#N)nc3)cc12)c1ccc2c(c1)OCCO2
InChIKey: PQLYTUBCZKOCOK-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 426.48, ALogP 4.47, HBA 7, HBD 2, PSA 108.74, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn(C)nc3C3CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: STHBSWIDLKRKIS-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 444.54, ALogP 4.82, HBA 7, HBD 2, PSA 89.88, QED 0.44
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: FSOPVDVKYHLXNE-LBPRGKRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 389.21, ALogP 2.67, HBA 4, HBD 3, PSA 107.97, QED 0.62
Compound (SMILES): COc1cc(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3ncnc4[nH]ccc34)cc2)n[nH]1
InChIKey: GWGODSAUMDSILZ-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 = 7266 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.42, ALogP 2.38, HBA 7, HBD 5, PSA 157.91, QED 0.29
Compound (SMILES): CNS(=O)(=O)c1c[nH]c2ncnc(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c12
InChIKey: ZWYKIAXPMQIBIJ-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 = 2598 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.49, ALogP 2.45, HBA 7, HBD 3, PSA 118.23, QED 0.56
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(C#N)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: MSSJJQVLUVCUMF-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 = 7131 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.48, ALogP 4.47, HBA 7, HBD 2, PSA 108.74, QED 0.48
Compound (SMILES): COc1ccc([C@@H](Cc2nn[nH]n2)NC(=O)c2nc(OC)nc3[nH]ccc23)cc1
InChIKey: LOXHGDHJOGWXKT-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 = 4966 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.4, ALogP 1.2, HBA 8, HBD 3, PSA 143.59, QED 0.42
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]c3cc(F)ccc3c12)c1ccc(Br)cc1
InChIKey: UKFJKUGXMSGJAC-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 = 1005 nM (pChEMBL 6)
Descriptors: MW 457.26, ALogP 3.96, HBA 4, HBD 3, PSA 107.97, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: FJLVARJGSQZKSI-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 = 10023 nM (pChEMBL 5)
Descriptors: MW 403.42, ALogP 1.28, HBA 6, HBD 4, PSA 154.14, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnc(N4CCCC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AADQTLURINMICH-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 17219 nM (pChEMBL 4.760000228881836)
Descriptors: MW 470.58, ALogP 5.2, HBA 7, HBD 2, PSA 88.19, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc4n3CCC4)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: KXIHRKSVPYJANC-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.61, ALogP 4.3, HBA 7, HBD 2, PSA 105.56, QED 0.44
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1cc2c(cn1)OCCO2
InChIKey: PJPHOEMFZKBWQW-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 = 5927 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.37, ALogP 2.93, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): Cc1nnc(Nc2ccc(C(=O)N[C@@H]3c4cccc(O)c4C[C@@H]3C(=O)O)cc2)o1
InChIKey: OPSDZYLDDZDBCT-DOTOQJQBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 7384 nM (pChEMBL 5.130000114440918)
Descriptors: MW 394.39, ALogP 2.56, HBA 7, HBD 4, PSA 137.58, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc(N)c1Cl)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JQPBTWZBAYATTH-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 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.9, ALogP 3.24, HBA 6, HBD 2, PSA 97.97, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1nccc2[nH]ncc12)c1ccc(Br)cc1
InChIKey: YZVRZCLUDCTPLK-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 = 24194 nM (pChEMBL 4.619999885559082)
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(-c3cnc4c(c3)CC(=O)N4)cc12)c1ccc2c(c1)OCCO2
InChIKey: XERJVTVZRYKPKP-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 = 1505 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.51, ALogP 4.09, HBA 7, HBD 3, PSA 114.05, QED 0.41
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: ASUWGYSSFBCMSI-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 460.5, ALogP 2.45, HBA 8, HBD 4, PSA 152.84, QED 0.33
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: FGTMEWMCYMGHFR-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 6457 nM (pChEMBL 5.190000057220459)
Descriptors: MW 453.57, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.53
Compound (SMILES): COC[C@@H]1C[C@@H]1CNc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: LTJJZISWSNOJOU-RVKKMQEKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 43915 nM (pChEMBL 4.360000133514404)
Descriptors: MW 423.47, ALogP 2.6, HBA 6, HBD 4, PSA 129.23, QED 0.39
Compound (SMILES): CC(=O)c1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)o1
InChIKey: INTVAQIGOZRVDB-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 = 1447 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.48, ALogP 5, HBA 7, HBD 2, PSA 102.27, QED 0.41
Compound (SMILES): c1nc(N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)c2cn[nH]c2n1
InChIKey: PYYIAHXITWNATJ-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 = 19859 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.36, ALogP 2.69, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)nc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: RXZZFJNEOIOZDB-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c1cccnc1
InChIKey: MUPIXDVFNINEOO-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 = 68167 nM (pChEMBL 4.170000076293945)
Descriptors: MW 368.39, ALogP 2.31, HBA 4, HBD 4, PSA 120.42, QED 0.6
Compound (SMILES): C#Cc1c[n+](C)ccc1NC(=O)CC(=O)N1Cc2ccccc2C1.[I-]
InChIKey: FGQPRQWRACRCSI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by fluorescence based method
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 320.37, ALogP 1.36, HBA 2, HBD 1, PSA 53.29, QED 0.53
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3cc(C4CCN(C)CC4)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIKey: VPHRJTDZXJAQAU-VWLOTQADSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 3.29, HBA 7, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: SFXJNGALOXJFLZ-DEOSSOPVSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): Cc1noc(C)c1COc1cc(Cl)ccc1C(=O)NCc1ccccc1
InChIKey: FPHVUHWOWQROTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 80.34 nM (pChEMBL 7.090000152587891)
Descriptors: MW 370.84, ALogP 4.45, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5nccn5n4)C3)cc2C(F)(F)F)CC1
InChIKey: RQUDPSQQOFAWOC-GOSISDBHSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.53, ALogP 2.96, HBA 7, HBD 1, PSA 69.01, QED 0.6
Compound (SMILES): CCOc1cc(OCCCC(F)(F)F)ccc1-c1cc(-c2ccc(C)cc2)c(-c2nnn[nH]2)c(=O)[nH]1
InChIKey: QKNWQZLQDVAGCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 499.49, ALogP 5.32, HBA 6, HBD 2, PSA 105.78, QED 0.3