lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H]1C(=O)O)c1cnn2ccc(C3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)cc12
InChIKey: GBOAKEYJWJTOHW-PGRDOPGGSA-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 = 40823 nM (pChEMBL 4.389999866485596)
Descriptors: MW 529.42, ALogP 4.64, HBA 5, HBD 2, PSA 104.01, QED 0.5
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)C3(c4ccc(F)cc4)CCC3)c2c1C
InChIKey: VLUCPRNYOYAJOE-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 = 21811 nM (pChEMBL 4.659999847412109)
Descriptors: MW 338.39, ALogP 3.77, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](CC(=O)Nc3cnn(C(C)C)c3)C(C)C)ncnc2[nH]1
InChIKey: WXAQGFQVHVYILO-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 = 23521 nM (pChEMBL 4.630000114440918)
Descriptors: MW 426.53, ALogP 2.95, HBA 7, HBD 4, PSA 129.62, QED 0.42
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc(C(F)(F)F)cc1
InChIKey: AHSFZFGYUDAQPZ-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 = 37198 nM (pChEMBL 4.429999828338623)
Descriptors: MW 334.35, ALogP 4.79, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnn3C(C)C)cc12)c1ccc2c(c1)OCCO2
InChIKey: LKOZAZXEPKEJPQ-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 = 2938 nM (pChEMBL 5.53000020980835)
Descriptors: MW 432.53, ALogP 4.98, HBA 7, HBD 2, PSA 89.88, QED 0.45
Compound (SMILES): c1nc(N[C@@H](c2ccc3c(c2)OCCO3)C2CCCC2)c2cc[nH]c2n1
InChIKey: ZPLHJETUZXKHIP-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 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.42, ALogP 4.07, HBA 5, HBD 2, PSA 72.06, QED 0.74
Compound (SMILES): Cc1nn(CC(N)=O)cc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: MLHJNTGWAMRNTB-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 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.53, ALogP 3.2, HBA 8, HBD 3, PSA 132.97, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C(C)C)n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: NYPFDGLUSKFPPY-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 = 2132 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.52, ALogP 4.38, HBA 8, HBD 2, PSA 102.77, QED 0.47
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)SCCO2
InChIKey: AAJZVIZODPGZCA-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 = 1937 nM (pChEMBL 5.710000038146973)
Descriptors: MW 340.45, ALogP 4.25, HBA 5, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3cnc(NC(C)=O)s3)C(C)C)ncnc2[nH]1
InChIKey: QEKRCAZWEHKGDB-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 = 5376 nM (pChEMBL 5.269999980926514)
Descriptors: MW 401.5, ALogP 2.93, HBA 7, HBD 4, PSA 124.69, QED 0.48
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(NCc2ccno2)cc1
InChIKey: WVLFUDXBYSQFCR-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 = 13102 nM (pChEMBL 4.880000114440918)
Descriptors: MW 406.4, ALogP 2.5, HBA 7, HBD 4, PSA 146.03, QED 0.35
Compound (SMILES): CNC(=O)c1cc2c(N[C@H](c3ccc4c(c3)NC(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: MJUHPBHSKNEYIQ-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 394.44, ALogP 2.46, HBA 6, HBD 4, PSA 121.03, QED 0.53
Compound (SMILES): C[C@H]1C[C@H]1c1nnc(Nc2ccc([C@@H](CC(=O)O)NC(=O)c3c[nH]c4ncncc34)cc2)o1
InChIKey: NAYCOAVDVKIDMY-FABXCBLPSA-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 = 96966 nM (pChEMBL 4.010000228881836)
Descriptors: MW 447.46, ALogP 3.15, HBA 8, HBD 4, PSA 158.92, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1cnc2cc(C(=O)NCCC[n+]3ccc(N(C)C)cc3)ccn12.O=C[O-]
InChIKey: VEUJAJNSIGBGGZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q2MDQ0
Assay: Cell based assay dog (ADRA2B)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 2.78, HBA 6, HBD 1, PSA 79.55, QED 0.37
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
InChIKey: RTFQFPZKDYMMMJ-RLHUTWFYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: % Activity remaining of SGK1 in the Dundee kinase panel at 1.0 µM
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1157.4
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O08663
Assay: METAP2 biochemical assay (mouse)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: 2D HUVEC cells proliferation assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): O=c1n(Cc2cncn2-c2cccc(Cl)c2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
InChIKey: QMCAUGCSTANBKK-SFHVURJKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Radiometric AVPR2 binding assay (Eurofins #287610)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.29, ALogP 4.18, HBA 7, HBD 1, PSA 77.87, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: In vitro inhibition of human liver microsome Cytochrome P450 2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O=[As][As+](=O)[O-]
InChIKey: MOQADKPFYVWPSE-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Displacement of [125I]SRIF14 from rat sst1 receptor from rat brain cortex membrane
Measurement: Kd = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 197.84
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.[I-]
InChIKey: CVWRJQHABQDGRP-KUMOIWDRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)[C@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: SOWRWKKMBPVMLG-XABOTKNQSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to biotinylated recombinant LC3B (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 4167.59
Compound (SMILES): CC1C(=O)N(CC(=O)NCCN(C)C(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FSMBVUGCZNRZOC-DINWUYGQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 956.92, ALogP 6.81, HBA 9, HBD 2, PSA 148.83, QED 0.12
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(C3CC3)cc12
InChIKey: YNIGFZOTWOVBHD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14550
Assay: Inhibition of C-terminal 6His-tagged human recombinant SCoR2 AKR1A1 expressed in Escherichia coli BL21-CodonPlus competent cells using SNO-CoA as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 290.32, ALogP 2.63, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(Oc4c(F)c(F)c(F)c(F)c4F)ccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: SXZYADDHBLVAPC-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 531.36, ALogP 5.04, HBA 5, HBD 4, PSA 128.3, QED 0.12
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: KETBVHVZGGXYJN-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2C1F)O[C@H]3n1cnc2c(=O)[nH]ncc21
InChIKey: XXGVSVNQDLWGOJ-CFUBRYFDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)[S+]([O-])CCO2
InChIKey: NBARCSYKTIMJDP-ZRTDVJLTSA-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 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.45, ALogP 3.27, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2nn[nH]c2c1
InChIKey: CGZHRRXDDXRYKY-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 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.36, ALogP 3.04, HBA 5, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cc4c(cc3F)NC(=O)CC4)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: OWLNWAJAVPZSCT-AREMUKBSSA-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 533.63, ALogP 5.18, HBA 6, HBD 3, PSA 116.84, QED 0.33
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C)ncnc2[nH]1
InChIKey: BCJTXGXNAQLCHD-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.6, ALogP 4.49, HBA 6, HBD 3, PSA 116.42, QED 0.4
Compound (SMILES): CNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)NC(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: MJUHPBHSKNEYIQ-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 394.44, ALogP 2.46, HBA 6, HBD 4, PSA 121.03, QED 0.53
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccc(=O)n(C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: MGJJHXRFQROKDH-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.59, ALogP 3.85, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): COc1cc(Nc2ccc(C(=O)N[C@@H]3c4cccc(O)c4C[C@@H]3C(=O)O)cc2)[nH]n1
InChIKey: FTTGJQGJEALJAL-HNAYVOBHSA-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 408.41, ALogP 2.6, HBA 6, HBD 5, PSA 136.57, QED 0.42
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccn(C)c(=O)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: BRVOBKORRXYCQP-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 477.59, ALogP 3.85, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): CCNC(=O)c1cc2c(N[C@H](c3ccc4c(c3)NS(=O)(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: NFJIFLFXKYKCNX-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 444.52, ALogP 2.61, HBA 7, HBD 4, PSA 138.1, QED 0.46
Compound (SMILES): COc1ccc([C@@H](NC(=O)c2[nH]cnc3nccc2-3)C(C)c2nnn[nH]2)cc1
InChIKey: FNXGHSXJKMURIQ-SBNLOKMTSA-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 = 6894 nM (pChEMBL 5.159999847412109)
Descriptors: MW 378.4, ALogP 1.71, HBA 7, HBD 3, PSA 134.36, QED 0.46
Compound (SMILES): Cc1ncc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)o1
InChIKey: SOQYASBEOQNHTB-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 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.46, ALogP 4.5, HBA 7, HBD 2, PSA 98.09, QED 0.5
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)cc1
InChIKey: KZEXUHWJQCMLBM-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 = 3682 nM (pChEMBL 5.429999828338623)
Descriptors: MW 340.34, ALogP 1.91, HBA 5, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: GRJAABZHDCDBPJ-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 = 20661 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.37, ALogP 1.86, HBA 5, HBD 4, PSA 137.07, QED 0.52
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C4CCC4)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: OMLATVUJGXLIPF-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 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 444.54, ALogP 5.13, HBA 7, HBD 2, PSA 89.88, QED 0.43
Compound (SMILES): Cc1cn[nH]c1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: JMLFJWGZQLVQFZ-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 = 8767 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.47, ALogP 4.24, HBA 6, HBD 3, PSA 100.74, QED 0.46
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(C(=O)N[C@@H]3CCN(C)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: QEVYAPKJBMOYGR-GCJKJVERSA-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 = 3789 nM (pChEMBL 5.420000076293945)
Descriptors: MW 496.64, ALogP 2.92, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnc4c(c3)nnn4C)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: USMSZOYMWQDGFW-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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 502.6, ALogP 3.83, HBA 9, HBD 2, PSA 131.34, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)c1
InChIKey: SNKDHIAMRPQJPV-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 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 457.53, ALogP 4.56, HBA 6, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C3=CCS(=O)(=O)C3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JGAOHSJUTSHOAL-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 486.62, ALogP 3.3, HBA 7, HBD 2, PSA 121.88, QED 0.57
Compound (SMILES): Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N
InChIKey: YUIKWGNWDHJBJA-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 = 3077 nM (pChEMBL 5.510000228881836)
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(-c3ccn4cnnc4c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: AFWGYYUKTDLUFR-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.59, ALogP 4.2, HBA 8, HBD 2, PSA 117.93, QED 0.38
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(C(C)C)c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: HQOZDHPKHZJQIU-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 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 432.53, ALogP 4.98, HBA 7, HBD 2, PSA 89.88, QED 0.45
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)co1
InChIKey: XALLSCBJBQXSCJ-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 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 404.47, ALogP 5.11, HBA 6, HBD 2, PSA 85.2, QED 0.48
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(n1)NC(=O)CO2
InChIKey: XZFXZEMIEVZNCN-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 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.49, ALogP 1.84, HBA 9, HBD 4, PSA 165.73, QED 0.32
Compound (SMILES): Cc1nn(C)cc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: IXDBIMAARMTSLP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.5, ALogP 4.25, HBA 7, HBD 2, PSA 89.88, QED 0.5
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn[nH]c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: DUDLAUWJUXWZDU-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.54, ALogP 3.88, HBA 6, HBD 3, PSA 116.42, QED 0.44
Compound (SMILES): O=C(Nc1cccc2c(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C(=O)O)c[nH]c12)NC1CC1
InChIKey: LBNHXJVTFIKCIZ-QFBILLFUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2278 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.45, ALogP 3.18, HBA 3, HBD 5, PSA 123.32, QED 0.44
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIKey: JDFXIEGECAJIPV-MRVPVSSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 20926 nM (pChEMBL 4.679999828338623)
Descriptors: MW 234.26, ALogP 1.48, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): COc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(NC(=O)NC3CC3)cc2)cc1
InChIKey: OHEMDWQJUJGVEQ-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 38113 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.43, ALogP 2.92, HBA 4, HBD 4, PSA 116.76, QED 0.55
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3cnc(NC(C)=O)s3)C(C)C)ncnc2[nH]1
InChIKey: QEKRCAZWEHKGDB-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 = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 401.5, ALogP 2.93, HBA 7, HBD 4, PSA 124.69, QED 0.48
Compound (SMILES): CNC(=O)c1cc2c(N[C@H](c3ccc4c(c3)NC(=O)CO4)C(C)C)ncnc2[nH]1
InChIKey: MJUHPBHSKNEYIQ-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 394.44, ALogP 2.46, HBA 6, HBD 4, PSA 121.03, QED 0.53