lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(N[C@@H](c3ccc4c(c3)OCCO4)C3CC3)ncnc2c1
InChIKey: BGKZYJQGXGCYQF-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 333.39, ALogP 3.96, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): N#CC[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccc(Br)cc1
InChIKey: YSLJJIHTUQAHKG-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 370.21, ALogP 3.11, HBA 4, HBD 2, PSA 94.46, 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 = 330 nM (pChEMBL 6.480000019073486)
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 = 1697 nM (pChEMBL 5.769999980926514)
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 = 1865 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.45, ALogP 4.25, HBA 5, HBD 2, PSA 62.83, QED 0.74
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(CC(N)=O)c3)cc12)c1ccc2c(c1)NC(=O)CO2
InChIKey: ASUWGYSSFBCMSI-NRFANRHFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 460.5, ALogP 2.45, HBA 8, HBD 4, PSA 152.84, QED 0.33
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 = 4353 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.5, ALogP 2.93, HBA 7, HBD 4, PSA 124.69, QED 0.48
Compound (SMILES): O=C(O)[C@@H](Nc1ncnc2[nH]ccc12)C1CC(F)(F)C1
InChIKey: DBFBGTAGOJVYAU-QMMMGPOBSA-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 282.25, ALogP 1.87, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3ccnc(OCCN(C)C)c3)cc12)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: VPBOWMQFQZZIDC-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 534.69, ALogP 4.49, HBA 8, HBD 2, PSA 113.1, QED 0.32
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 = 11265 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.4, ALogP 2.5, HBA 7, HBD 4, PSA 146.03, QED 0.35
Compound (SMILES): CC(C)[C@H](Nc1ncncc1Cl)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: HAZNAXYHNZHIJM-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 365.89, ALogP 3.66, HBA 5, HBD 1, PSA 71.95, QED 0.89
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 = 5363 nM (pChEMBL 5.269999980926514)
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 = 85214 nM (pChEMBL 4.070000171661377)
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), Homo sapiens
UniProt: P18089
Assay: Adrenoceptor Reporter Cell Assay (ADRA2B)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
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: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: % Activity remaining of S6K1 in the Dundee kinase panel at 1.0 µM
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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), Homo sapiens
UniProt: P50579
Assay: METAP2 biochemical assay (human)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
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: METAP2 biochemical assay (human)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of Vasopressin V1A  at 10.0 µM in the Eurofins-Panlabs selectivity screen
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: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease from PI-resistant HIV-1 (strain Q-18C)
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against Alpha-1A adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21.O=C(O)/C=C/C(=O)O
InChIKey: NGODOSILXOFQPH-WLHGVMLRSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Effective concentration required against human bombesin receptor 3 (BRS-3) in CHO cells by using FLIPR assay.
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.54, ALogP 4.2, HBA 5, HBD 1, PSA 55.19, QED 0.53
Compound (SMILES): O=[As][As+](=O)[O-]
InChIKey: MOQADKPFYVWPSE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to biotinylated recombinant alpha-synuclein (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 4167.59
Compound (SMILES): NS(=O)(=O)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NLEITSYRXIIDFH-CNZKWPKMSA-N
Target: Carbapenem-hydrolyzing beta-lactamase KPC (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q9F663
Assay: Inhibition of Klebsiella pneumoniae beta-lactamase KPC-2 using nitrocefin as substrate measured after 20 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 301.3, ALogP -1.76, HBA 6, HBD 2, PSA 147.31, QED 0.59
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human 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 = 14.9 nM (pChEMBL 7.829999923706055)
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 B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of C-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21-CodonPlus competent cells using methyl glyoxylate as substrate incubated for 2 mins in presence of NADPH
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
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), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
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 STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
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 STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 677.46, ALogP -0.01, HBA 18, HBD 5, PSA 263.17, QED 0.14
Compound (SMILES): Cc1cc(C)c(C[n+]2cn(CCO)c3ccccc32)c(C)c1.[Cl-]
InChIKey: JVKOKBQSSHTOBM-UHFFFAOYSA-M
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate measured after 10 mins
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.41, ALogP 2.89, HBA 2, HBD 1, PSA 29.04, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4cccnc4)cc(c23)C1=O
InChIKey: JGWNNCVCYLACCJ-DYMXRVJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 590.54, ALogP 3.23, HBA 11, HBD 2, PSA 162.09, QED 0.33
Compound (SMILES): C/C(=C/CC[C@]1(C)[C@H]2C[C@@H]3[C@@H](C2)[C@]31C)CN1CCN(C)CC1
InChIKey: COFQRICOGCMAAP-TYYSKORPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1 hr by TopCount liquid scintillation counting analysis
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 302.51, ALogP 3.64, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc(-c5ccccc5)cn4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SPLLKONKQCLCFH-IMIIHFCZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 512.53, ALogP 1.73, HBA 11, HBD 4, PSA 166.23, QED 0.27
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 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 356.45, ALogP 3.27, HBA 5, HBD 2, PSA 85.89, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: OKUHDKKUXWCNNT-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.29, ALogP 2.52, HBA 3, HBD 2, PSA 63.35, QED 0.84
Compound (SMILES): CCNC(=O)c1cc2c(N[C@@H](c3ccc4c(c3)S(=O)(=O)CCC4)C3CC3)ncnc2[nH]1
InChIKey: KIBMZTJZRSOFFA-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 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.54, ALogP 2.99, HBA 6, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): O=C(N[C@@H](Cc1nn[nH]n1)c1ccc(Br)cc1)c1ncnc2[nH]ccc12
InChIKey: YFSQZXKWIDDNJX-LBPRGKRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 2115 nM (pChEMBL 5.670000076293945)
Descriptors: MW 413.24, ALogP 1.95, HBA 6, HBD 3, PSA 125.13, QED 0.46
Compound (SMILES): CNc1cccc([C@@H](CC(=O)O)NC(=O)c2ncnc3[nH]ccc23)c1
InChIKey: TYGBPMOAJAJHJZ-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 = 25682 nM (pChEMBL 4.590000152587891)
Descriptors: MW 339.36, ALogP 1.95, HBA 5, HBD 4, PSA 120, QED 0.54
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3(C#N)CC3)cc12)c1ccc2c(c1)OCCO2
InChIKey: XBDMTQDWCXZYKC-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 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.51, ALogP 3.57, HBA 7, HBD 3, PSA 124.95, QED 0.51
Compound (SMILES): CC(C)c1n[nH]cc1-c1cc2c(N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)ncnc2[nH]1
InChIKey: HNPNBNLHNCSYFN-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 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.53, ALogP 5.05, HBA 6, HBD 3, PSA 100.74, QED 0.39
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 = 4099 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(-c3cn[nH]c3)cc12)c1ccc2c(c1)OCCO2
InChIKey: JGMVHMPZWKKXRM-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 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.45, ALogP 3.93, HBA 6, HBD 3, PSA 100.74, QED 0.48
Compound (SMILES): COC(=O)c1cc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)c[nH]1
InChIKey: IVGTXJOVYJSAJP-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 = 4995 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.5, ALogP 4.32, HBA 7, HBD 3, PSA 114.15, QED 0.38
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 = 189 nM (pChEMBL 6.71999979019165)
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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.6, ALogP 4.49, HBA 6, HBD 3, PSA 116.42, QED 0.4
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c1ccncc1
InChIKey: HCKDZPDKIDVDLJ-LLVKDONJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 34497 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.3, ALogP 1.3, HBA 5, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(c1)CCNC2=O
InChIKey: NCOFSPWMVMJKGF-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 = 14959 nM (pChEMBL 4.829999923706055)
Descriptors: MW 335.41, ALogP 3.05, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1ccc(NC(=O)NC2CC2)cc1)c1cccc(C(F)F)c1
InChIKey: VCEKLDMXZWNVBN-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 = 72299 nM (pChEMBL 4.139999866485596)
Descriptors: MW 417.41, ALogP 3.85, HBA 3, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)[C@@H](CC(F)F)C3CCC3)c2c1C
InChIKey: FDHHARMOZNTWJN-NSHDSACASA-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 = 8223 nM (pChEMBL 5.079999923706055)
Descriptors: MW 322.36, ALogP 3.58, HBA 3, HBD 2, PSA 70.67, QED 0.88
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 = 143 nM (pChEMBL 6.840000152587891)
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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 477.59, ALogP 3.85, HBA 7, HBD 2, PSA 109.74, QED 0.45
Compound (SMILES): Cc1ncc(-c2cc3c(N[C@@H](c4ccc5c(c4)OCCO5)C(C)C)ncnc3[nH]2)n1C
InChIKey: LOQPGWMCGNYBSL-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 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 418.5, ALogP 4.25, HBA 7, HBD 2, PSA 89.88, QED 0.5
Compound (SMILES): c1nc(NCc2ccc3c(c2)OCCO3)c2cc[nH]c2n1
InChIKey: JYDUAJWNDNVAOJ-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 = 93874 nM (pChEMBL 4.03000020980835)
Descriptors: MW 282.3, ALogP 2.34, HBA 5, HBD 2, PSA 72.06, QED 0.77
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]ccc12)c1ccc2c(n1)NC(=O)CO2
InChIKey: ZQIAXEHEBSBICB-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 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 338.37, ALogP 2.49, HBA 6, HBD 3, PSA 104.82, QED 0.67
Compound (SMILES): CC(C)[C@H](Nc1ncnc(N)c1Cl)c1ccc2c(c1)S(=O)(=O)CCC2
InChIKey: JQPBTWZBAYATTH-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 1557 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.9, ALogP 3.24, HBA 6, HBD 2, PSA 97.97, QED 0.84
Compound (SMILES): Cc1[nH]c2ncnc(NC(=O)c3ncccc3Cl)c2c1C
InChIKey: FZCIZJZZVXRURR-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 = 60336 nM (pChEMBL 4.21999979019165)
Descriptors: MW 301.74, ALogP 2.88, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(-c3cn(C)nc3C#N)cc12)c1ccc2c(c1)OCCO2
InChIKey: FFVDWICHSGXCDG-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 = 843 nM (pChEMBL 6.070000171661377)
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]c(-c3cc[nH]n3)cc12)c1ccc2c(c1)OCCO2
InChIKey: ODRXCTRVUKRQAL-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 = 1882 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.45, ALogP 3.93, HBA 6, HBD 3, PSA 100.74, QED 0.48
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 = 2708 nM (pChEMBL 5.570000171661377)
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]ccc12)c1ccc2c(c1)S(=O)(=O)N(C)CC2
InChIKey: NYXVMKHEQMHJPT-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 = 17018 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.49, ALogP 2.94, HBA 5, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCc3cnco3)cc12)c1ccc2c(c1)OCCO2
InChIKey: SGRAHGXYYRDAEH-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 = 1758 nM (pChEMBL 5.75)
Descriptors: MW 448.48, ALogP 3.46, HBA 8, HBD 3, PSA 127.19, QED 0.39
Compound (SMILES): CC(C)[C@@H](Nc1ncnc2[nH]c(C(=O)NCC3=NCCCN3)cc12)c1ccc2c(c1)OCCO2
InChIKey: KRNRKQIZILONDI-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 = 7822 nM (pChEMBL 5.110000133514404)
Descriptors: MW 463.54, ALogP 2.66, HBA 8, HBD 4, PSA 125.55, QED 0.42