lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: YSOVTDFGNDCQKR-JTQLQIEISA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 258.32, ALogP 2.7, HBA 5, HBD 1, PSA 68.18, QED 0.92
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: FQRNHVWJUMYDQS-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 606.96, ALogP 4.99, HBA 8, HBD 2, PSA 134.13, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KJBAFWBHDMSCQY-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTSR1 expressed in HEK293 cells assessed as Galphaq-mediated modulation of IP production incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 790.96, ALogP -0.91, HBA 11, HBD 10, PSA 319.91, QED 0.03
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-n3nc(-c4cnn(C)c4)c4cnc(NC(N)=O)cc43)n2)CCOC1
InChIKey: SXVDLZBWXAYZHZ-QFIPXVFZSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-12 induced p-STAT4 level by AlphaLISA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 448.49, ALogP 2.28, HBA 9, HBD 2, PSA 135, QED 0.48
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: HAUDFIFEGDNKJX-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.42, ALogP 1.39, HBA 7, HBD 1, PSA 79.18, QED 0.82
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(C#N)c2)C[C@@H]1F
InChIKey: WQKOPPHLBQIUAG-RBUKOAKNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1OCC1CCCCC1
InChIKey: HELGBAFBVFSPJF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 367.53, ALogP 5.34, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: PQWWHNZAZANFOZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 relaxation activity measured for 30 mins
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.36, ALogP 4.12, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cn[nH]c5)cc4n3)cc2)CC1
InChIKey: KRSHVDTUQJJALN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.49, ALogP 4.57, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: QVURZGAXWRWTCW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat liver membrane assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 323.41, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
InChIKey: HAUWDWPKCJZHJU-NRFANRHFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.37
Compound (SMILES): Cl.Cl.NC[C@@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-VRVQOZLGSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: LLLRTMHIPPFYSX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wildtype IDH2 (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.4, ALogP 4.97, HBA 7, HBD 3, PSA 86.2, QED 0.44
Compound (SMILES): CCOc1cccc2cc(CNCCCCOc3ccc4ccc(=O)[nH]c4c3)oc12
InChIKey: BBDIXZOHZUWSDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T co-expressing G-alphai assessed as increase in cAMP accumulation incubated for 5 mins by BRET assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 406.48, ALogP 4.62, HBA 5, HBD 2, PSA 76.49, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-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 = 55738 nM (pChEMBL 4.25)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C)ncnc2[nH]1
InChIKey: DVKLXYXMGYYPLI-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 443.53, ALogP 2.68, HBA 7, HBD 3, PSA 126.07, QED 0.53
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: SRSXSDDZUYKSCU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.56, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: YUIKWGNWDHJBJA-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LDPYAKYDXGPUOB-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): Cc1nn(C)cc1-c1cc2c(N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: VILWAZRPFRUPAE-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 464.6, ALogP 4.2, HBA 7, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): COc1ccc([C@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.37, ALogP 1.19, HBA 7, HBD 3, PSA 134.36, QED 0.47
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: VWSLKHOHFKBICN-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 395.46, ALogP 3.29, HBA 6, HBD 3, PSA 101.16, QED 0.59
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: MYYOPRUFWDINOB-QFIPXVFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.58, ALogP 3.76, HBA 8, HBD 2, PSA 129.35, QED 0.45
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: UGVZWXXZWQCKKX-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 3, PSA 112.91, QED 0.36
Compound (SMILES): CNCc1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)co1
InChIKey: UGVZWXXZWQCKKX-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 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 479.61, ALogP 4.47, HBA 7, HBD 3, PSA 112.91, QED 0.36
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: RVNCKZBANYMKLC-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 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.38, ALogP 3.1, HBA 5, HBD 3, PSA 91.93, QED 0.68
Compound (SMILES): C[C@H](C(=O)O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: BBYUVETWVSEHPK-TVQRCGJNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.24, ALogP 2.91, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): COc1ccc([C@@H](Cc2nnn[nH]2)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: DMABAHOUGOIDPW-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 = 9731 nM (pChEMBL 5.010000228881836)
Descriptors: MW 364.37, ALogP 1.19, HBA 7, HBD 3, PSA 134.36, QED 0.47
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C)ncnc2[nH]1
InChIKey: YEZOZCAEAOEUES-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 442.55, ALogP 2.35, HBA 6, HBD 4, PSA 128.87, QED 0.46
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1
InChIKey: DSXQJBKPJALISD-HSZRJFAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.1, HBA 8, HBD 3, PSA 134.66, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIKey: TVKAXNHJIVHZSG-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 3.21, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(n1)OCCO2
InChIKey: TVKAXNHJIVHZSG-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 430.47, ALogP 3.21, HBA 9, HBD 2, PSA 126.56, QED 0.49
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)OCCO2
InChIKey: BBKWJEQCDSISII-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.48, ALogP 3.81, HBA 8, HBD 2, PSA 113.67, QED 0.5
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: WLJITGAGZLIWOY-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compounds were solubilised to 10 mM in DMSO and diluted in HBPS to 30 mM. 6-Point concentration-response curves were generated using serial dilutions from the top test concentration. Electrophysiological recordings are made from a Chinese Hamster Ovary cell line stably expressing the full-length ion channel. Single cell ionic currents are measured in whole-cell configuration at room temperature. The internal solution for hERG is buffered to pH 7.3, and the external solution is buffered to pH 7.4. The test pulse was applied according to voltage protocol. Compounds were incubated for 2 min to allow stabilization of the parameters. Concentration-response curves were generated by cumulative addition of compound with concentrations low to high. In all cases, steady-state inhibition was achieved before the next concentration of compound was added. IC50 values or % of inhibition at top test concentration is obtained. The assay has been performed by Concept Life Sciences Ltd.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.48, ALogP 3.49, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: FGTMEWMCYMGHFR-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 = 150 nM (pChEMBL 6.820000171661377)
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(-c3cnn(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VEHUOEZZWMFMSY-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 450.57, ALogP 3.89, HBA 7, HBD 2, PSA 105.56, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: ALWGPELAHVXZMN-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 448.49, ALogP 2.28, HBA 9, HBD 3, PSA 145.86, QED 0.39
Compound (SMILES): CNC(=O)Cn1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1
InChIKey: DSXQJBKPJALISD-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.62, ALogP 3.1, HBA 8, HBD 3, PSA 134.66, QED 0.35
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cncc(S(C)(=O)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VGGFJUSNTDMCFS-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 525.66, ALogP 3.95, HBA 8, HBD 2, PSA 134.77, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)OCCO2
InChIKey: HNGLMAWBZGZAMH-IBGZPJMESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 462.51, ALogP 2.67, HBA 9, HBD 3, PSA 145.86, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LDPYAKYDXGPUOB-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 = 7011 nM (pChEMBL 5.150000095367432)
Descriptors: MW 493.59, ALogP 2.84, HBA 8, HBD 3, PSA 148.65, QED 0.36
Compound (SMILES): CNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: HBSNGOMIXYUKLX-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.53, ALogP 2.85, HBA 6, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CNC(=O)c1cccc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)c1
InChIKey: BPNVAIFYCKUWBG-DEOSSOPVSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 503.63, ALogP 4.51, HBA 6, HBD 3, PSA 116.84, QED 0.36
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: AUYUXKUHCFEGAY-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 = 26454 nM (pChEMBL 4.579999923706055)
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(-c3cnn(CC(=O)N(C)C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: LINFEKYNSQDOEE-XMMPIXPASA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.65, ALogP 3.44, HBA 8, HBD 2, PSA 125.87, QED 0.38
Compound (SMILES): CNC(=O)c1c[nH]c2ncnc(N[C@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)c12
InChIKey: LMYQGHQMPJKOQI-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action inhibits ADP-Ribose hydrolase activity. Utilizing an enzymatic assay to monitor the conversion of alpha-NAD+ to ADP-Ribose and nicotinamide. ADP-ribose was quantified by LC-MS/MS after precipitation of proteins. This assay is characterized the relative potency of inhibitors as IC50 and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 427.53, ALogP 2.85, HBA 6, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): C[C@@H](C(=O)O)[C@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: BBYUVETWVSEHPK-RNCFNFMXSA-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 403.24, ALogP 2.91, HBA 4, HBD 3, PSA 107.97, QED 0.61
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: RDWPPAYGJQHSBJ-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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 447.5, ALogP 2.89, HBA 8, HBD 3, PSA 132.97, QED 0.4
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(=O)(=O)NCCO)cc3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VZJNPQLAERMJHF-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 569.71, ALogP 3.42, HBA 8, HBD 4, PSA 154.14, QED 0.24
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]cnc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: AFWXUUKRKMPOIZ-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 371.47, ALogP 2.88, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(n1)OCCO2
InChIKey: NZDSSCDYOQMGNJ-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 = 989 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 2.93, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2n[nH]cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: XAADAAIXGSKUQX-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 371.47, ALogP 2.88, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C4(C(N)=O)CC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: SHZPXFOLCCJQHQ-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 473.54, ALogP 3.38, HBA 8, HBD 3, PSA 132.97, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3c(N[C@@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cc1F
InChIKey: VEYPUKFWBHGVAX-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 521.62, ALogP 5.25, HBA 6, HBD 3, PSA 116.84, QED 0.32