lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c([C@@H]3CCCNC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: UGFRYNBGRYDQKM-IIBYNOLFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 407.52, ALogP 4.01, HBA 6, HBD 3, PSA 84.09, QED 0.59
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)cn1
InChIKey: OLBYOLBVSWFVBD-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 50828 nM (pChEMBL 4.289999961853027)
Descriptors: MW 461.53, ALogP 3.15, HBA 8, HBD 3, PSA 118.98, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: VMLINRUYZVZNFJ-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 75560 nM (pChEMBL 4.119999885559082)
Descriptors: MW 461.53, ALogP 3.28, HBA 8, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: HRCRAEXBWPFKMH-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.38, ALogP 3.54, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnn3C)cc12)c1ccc2c(c1)OCCO2
InChIKey: IBOYGNNCCFESMH-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.47, ALogP 3.94, HBA 7, HBD 2, PSA 89.88, QED 0.52
Compound (SMILES): COC(=O)c1coc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)c1
InChIKey: QRPFGXDSKIXSCJ-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 10116 nM (pChEMBL 5)
Descriptors: MW 448.48, ALogP 4.58, HBA 8, HBD 2, PSA 111.5, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: SSZRKFQGEKLBHY-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 39459 nM (pChEMBL 4.400000095367432)
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(-c3cnn(C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RBQNXZASHYVROJ-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 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.47, ALogP 3.94, HBA 7, HBD 2, PSA 89.88, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C4CC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OSXIZAURJPJFNN-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 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.51, ALogP 4.74, HBA 7, HBD 2, PSA 89.88, QED 0.46
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: HIBYLZIZKUOGJT-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 442.48, ALogP 3.37, HBA 8, HBD 3, PSA 133.54, QED 0.43
Compound (SMILES): Cc1occc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: RSILBENGWSSUNH-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 = 9514 nM (pChEMBL 5.019999980926514)
Descriptors: MW 404.47, ALogP 5.11, HBA 6, HBD 2, PSA 85.2, QED 0.48
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)OCCO2
InChIKey: HRCRAEXBWPFKMH-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 = 50603 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.38, ALogP 3.54, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc(N)nc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JKDWQUINMIAHPJ-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 463.57, ALogP 3.53, HBA 8, HBD 3, PSA 139.54, QED 0.41
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncnc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: RSIUOPMEGUQHER-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.55, ALogP 3.94, HBA 7, HBD 2, PSA 113.52, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(=O)NC2c3cccc(O)c3CC2C(=O)O)cc1
InChIKey: UCQXDGPOPJQAQB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.45, ALogP 3.76, HBA 4, HBD 5, PSA 127.76, QED 0.42
Compound (SMILES): CCCn1nccc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: KMERPDKXGPMEJT-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2619 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.53, ALogP 4.81, HBA 7, HBD 2, PSA 89.88, QED 0.44
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc(N4CC(O)C4)nc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: OJUYAPBHBXBKDL-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 519.63, ALogP 3.12, HBA 9, HBD 3, PSA 136.99, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cccc(CN4CCS(=O)(=O)CC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: IJXJZFZJESTBAL-HHHXNRCGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 3569 nM (pChEMBL 5.449999809265137)
Descriptors: MW 547.68, ALogP 4.44, HBA 8, HBD 2, PSA 109.44, QED 0.35
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 = 1290 nM (pChEMBL 5.889999866485596)
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(-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 = 497 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(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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.55, ALogP 3.9, HBA 6, HBD 2, PSA 96.97, QED 0.63
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 = 28409 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.44, ALogP 3.52, HBA 6, HBD 3, PSA 91.93, QED 0.6
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 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 586.76, ALogP 4.82, HBA 7, HBD 2, PSA 111.29, QED 0.32
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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 476.61, ALogP 4.3, HBA 7, HBD 2, PSA 105.56, QED 0.44
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 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 380.9, ALogP 3.24, HBA 6, HBD 2, PSA 97.97, QED 0.84
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 = 270 nM (pChEMBL 6.570000171661377)
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 = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 453.57, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.53
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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): C#Cc1c[n+](C)ccc1NC(=O)CC(=O)N1Cc2ccccc2C1.[I-]
InChIKey: FGQPRQWRACRCSI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as inhibition constant using Boc-Lys(TFA)-AMC as substrate by fluorescence based method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (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 = 61.66 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 C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (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 = 937.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 487.53, ALogP 2.96, HBA 7, HBD 1, PSA 69.01, QED 0.6
Compound (SMILES): c1cncc(-c2noc(-c3nn[nH]n3)n2)c1
InChIKey: VHGHZNQLKRUDNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 29580 nM (pChEMBL 4.53000020980835)
Descriptors: MW 215.18, ALogP 0.31, HBA 7, HBD 1, PSA 106.27, QED 0.66
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4CCc5nc(N)sc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MKDMZRDYSAYRKH-WFXPICPOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 511.57, ALogP -0.25, HBA 13, HBD 5, PSA 192.25, QED 0.24
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: IRNFDGGRPSGOTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.42, ALogP 3.62, HBA 8, HBD 2, PSA 150.86, QED 0.32
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2c(C)cc(C)cc2C)=C1C
InChIKey: HDCCCLOSRASZLY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.98, ALogP 5.24, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCC(=O)NCCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: YVDCINMNXNRYMU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 85.15 nM (pChEMBL 7.070000171661377)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCOCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: SMHIDGFZIFNQKM-LPHOPBHVSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to YEATS4 (unknown origin) assessed as dissociation constant by isothermal calorimetric analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.55, ALogP 2.36, HBA 6, HBD 2, PSA 79.1, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c(-c2ccccc2)c1
InChIKey: MWHOEMHDLWMJAP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 488.63, ALogP 4.38, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)ncc3c(N)c2F)cnc2c1NCCO2
InChIKey: JOMBGXFENCGRHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 516.58, ALogP 3.86, HBA 9, HBD 3, PSA 123.22, QED 0.35
Compound (SMILES): O=C1NC(N[C@@H]2CCCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DXVSNYWBRDTHFF-AOVYYNQDSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CN1CCC(CNC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: DYBRCDUVXHJNFH-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3656 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.47, ALogP 2.05, HBA 6, HBD 2, PSA 69.62, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2cccnc21
InChIKey: HVYNCNZJQZOKFM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) transfected in HEK293 cell membrane vesicle assessed as inhibition of 14C-uric acid uptake incubated for 15 mins in presence of ATP by liquid scintillation counter analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.14, ALogP 3.74, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)n2)[C@H](C)C1
InChIKey: AFODACVBVYKBHF-HUUCEWRRSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): CCOc1ccccc1C1CCN([C@@H]2CCC3(C2)CN(C(=O)CC)C3)CC1
InChIKey: CXIFNIBTDFSMJP-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activation of human cloned muscarinic M4 receptor expressed in CHO-K1 cells by Calcium flux assay relative to control
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 370.54, ALogP 4.06, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1c(OCCN(C)CCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: OUWDZJIZWQEYKX-DORSKGMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alphaLBD (GST)) was assessed in competition assays using a LanthaScreen Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) detection end-point. For the LanthaScreen TR-FRET endpoint, a suitable fluorophore (Fluormone ES2, ThermoFisher, Product code P2645) and recombinant human Estrogen Receptor alpha ligand binding domain, residues 307-554 (expressed and purified in-house) were used to measure compound binding. The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1× ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1× AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 μM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.63, ALogP 5.34, HBA 4, HBD 2, PSA 68.8, QED 0.36
Compound (SMILES): COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](C(=O)OC)(C2)[C@H]13
InChIKey: JLHTUHPOTUETFI-USYHLRJESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Bos taurus
UniProt: Q3MHW7
Assay: Displacement of [3H]-DTG from calf hippocampus sigma 2 receptor assessed as inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.5, ALogP 2.89, HBA 5, HBD 1, PSA 63.79, QED 0.78
Compound (SMILES): CO[C@@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FYVPPRJRSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cc1ccc(OS(N)(=O)=O)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CEGOOTALFMAFPK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]E2 as substrate measured after 20 mins in presence of NAD+ by HPLC analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 430.48, ALogP 3.44, HBA 6, HBD 2, PSA 123.07, QED 0.64
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(CCOCCOCCOCCOCCC(=O)Nc5ccc(C(=O)NCCCCCCC(=O)NO)cc5)nn4)c3)s2)n1
InChIKey: IKCHZDNFNSMGAW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC2 (1 to 488 residues) expressed in Sf9 cells using ZMAL as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 977.18, ALogP 5.32, HBA 18, HBD 5, PSA 252.16, QED 0.01
Compound (SMILES): OB1OCc2ccc(-n3cc(COc4ccccc4)nn3)cc21
InChIKey: KNZBJGVIIFMHFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 307.12
Compound (SMILES): Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: QBYZTURIHNTHGN-KBPBESRZSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.4, ALogP 3, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): COc1cccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)c1
InChIKey: GHICSFRZQKAEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 464.51, ALogP 3.23, HBA 7, HBD 3, PSA 141.23, QED 0.4
Compound (SMILES): NC(=O)c1nnc(-c2c(F)cccc2Cl)cc1Nc1ccc(N2CCOCC2)cc1
InChIKey: FQOJBQCMVKERQX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.87, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(Oc2ccc3[nH]ccc3c2)n1
InChIKey: NLUNRZKTOSCDJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.42, ALogP 2.12, HBA 8, HBD 4, PSA 161.9, QED 0.4
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: AFPNEBYEAGGIPJ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at pBIND-PPARalpha (unknown origin) transfected in HepG2 cells incubated for 18 hrs by dual-glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 4.95, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1cc2c(Nc3ccc(NS(C)(=O)=O)cc3)ncnc2s1
InChIKey: FHNVDJAROSTCCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of wild type human PI5P4Kbeta expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.43, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F
InChIKey: XTOQTRBZWZONHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): COc1ccc2sc3c(C)ccc(NCCC4CCN(C)CC4)c3c(=O)c2c1
InChIKey: RGJSERYMQYYVAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.56, ALogP 4.88, HBA 5, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: LMQPBSVYHVLSBA-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 2.93, HBA 4, HBD 2, PSA 58.42, QED 0.84
Compound (SMILES): c1cncc(-c2noc(-c3ccoc3)n2)c1
InChIKey: UAQDTDBRGYGJFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc4ccccc4c3)c2)cc1
InChIKey: APGBWLDXCFXLNA-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 421.5, ALogP 5.84, HBA 2, HBD 2, PSA 66.4, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccncc3)ccc2N)cc1
InChIKey: BBHURYMVPMFILR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 measured after 1 hrs
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.39, ALogP 3.54, HBA 4, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCc5nc[nH]c5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: DHFFBRYFHFPZFD-ZQOQXOFYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP -0.57, HBA 11, HBD 5, PSA 182.02, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1cnn(CCC#N)c1
InChIKey: TXELAYINOQAWIB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.36, ALogP 3.31, HBA 6, HBD 1, PSA 79.42, QED 0.78
Compound (SMILES): CO[C@@H]1CCCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: YHZQZEGQCKWCLP-HCWKHTBGSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BNWIVWQCCFRSQN-FQQSSWHASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.63, ALogP 2.44, HBA 8, HBD 6, PSA 194.32, QED 0.08
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccon1)c1nnc(C)n1-2
InChIKey: DBKJPAGKXDFFCG-SFHVURJKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 480.98, ALogP 4.49, HBA 8, HBD 1, PSA 98.2, QED 0.45
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCC3)C1
InChIKey: DRFMFDMGSZBDTP-BDQAORGHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 1958 nM (pChEMBL 5.710000038146973)
Descriptors: MW 441.58, ALogP 4.45, HBA 5, HBD 2, PSA 84.14, QED 0.58
Compound (SMILES): CCN1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6c(c5)OCCO6)ccc4F)ccc3n2)CC1
InChIKey: UBALMDIKIGDHJW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.64, ALogP 4.79, HBA 7, HBD 2, PSA 96.03, QED 0.33
Compound (SMILES): CN(CCOCCn1c2ccccc2c2ccccc21)C(CCN)C(=O)NCc1ccccc1
InChIKey: QKQLOWOEIZDYQR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 458.61, ALogP 3.78, HBA 5, HBD 2, PSA 72.52, QED 0.32
Compound (SMILES): Cc1cc(N)nc(/C=C/c2cc(CCN(C)C)cc(F)c2F)c1.Cl.Cl
InChIKey: TUPIADLFOBSASB-SFKRKKMESA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 14343 nM (pChEMBL 4.840000152587891)
Descriptors: MW 317.38, ALogP 3.52, HBA 3, HBD 1, PSA 42.15, QED 0.92
Compound (SMILES): CCCCOC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GFIZANXLQHHSEE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.55, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.72