lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c1)OCc1ccccc1
InChIKey: BGHZLSWKZSSRDW-FCHUYYIVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 9428 nM (pChEMBL 5.03000020980835)
Descriptors: MW 464.91, ALogP 5.53, HBA 4, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): Cc1csc(N2CCN(Cc3c[nH]c4ccccc34)CC2)n1
InChIKey: KKHPRUZCFIXUMD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 312.44, ALogP 3.26, HBA 4, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): NCc1ccc2c(c1)N(C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc3ccccc3)cc1)CC2
InChIKey: ORPQLUDFIQBGOP-PMERELPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 521.62, ALogP 5.28, HBA 5, HBD 2, PSA 93.89, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2cc(-c3cccnc3)ccn2)nn1CCN
InChIKey: NMFHQEIHEXUTDJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 322.37, ALogP 1.86, HBA 6, HBD 2, PSA 98.72, QED 0.75
Compound (SMILES): CCNC(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIKey: YXEHIKGYGKWKHY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 242.66, ALogP 2.18, HBA 2, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): NCc1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCOCC2)c1
InChIKey: BPTYAAQXOXVKKO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 380.37, ALogP 2.65, HBA 5, HBD 2, PSA 80.48, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: JMEPCSJQRAKSGL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 295.34, ALogP 2.5, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): CC(C)n1nncc1-c1cc(F)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: MRVOUQLURQYHSS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 88993 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.41, ALogP 3.52, HBA 5, HBD 2, PSA 71.84, QED 0.74
Compound (SMILES): C[C@@H](N)c1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: VSCHVKIRTMIBHB-OAHLLOKOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 80966 nM (pChEMBL 4.090000152587891)
Descriptors: MW 423.9, ALogP 5.36, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): NCc1cccc(NC(=O)[C@@H]2CCCCN2)c1
InChIKey: WLYBAARZFQXJOG-LBPRGKRZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 233.31, ALogP 1.23, HBA 3, HBD 3, PSA 67.15, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)N2CC[C@H](C(=O)O)C2)c1)OCc1ccccc1
InChIKey: NIDHMYBDPRNDKL-AWEZNQCLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 402.83, ALogP 3.64, HBA 4, HBD 2, PSA 95.94, QED 0.8
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(-c3cccc(F)c3)cc2)c1
InChIKey: QSEYFTHSMZYLPS-MHZLTWQESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 7192 nM (pChEMBL 5.139999866485596)
Descriptors: MW 483.54, ALogP 5.56, HBA 4, HBD 3, PSA 93.45, QED 0.31
Compound (SMILES): C[C@H]1C[C@@H](C(=O)Nc2cccc(CN)c2)CCO1
InChIKey: NCULKLIBIBXOCG-JQWIXIFHSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 248.33, ALogP 1.9, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)nn1-c1ccccc1
InChIKey: XQENDOXXSHTNEN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 359.39, ALogP 2.87, HBA 6, HBD 2, PSA 101.38, QED 0.57
Compound (SMILES): CCn1cc(-c2ccccc2C(=O)OC)nc(N2CC[C@@H](CO)C2)c1=O
InChIKey: SCOOLJGZEQKXHY-CYBMUJFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 357.41, ALogP 1.54, HBA 7, HBD 1, PSA 84.66, QED 0.82
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(-n3nn[nH]c3=O)c2)c1)OCc1ccccc1
InChIKey: MNKBOBZEHCEHJC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 9235 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.87, ALogP 3.61, HBA 7, HBD 3, PSA 131, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: NHTUQEDNJHPCAB-CWAHSWPCSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as chemical shift perturbation for binding site W50 residue by measuring dissociation constant by NMR spectroscopy
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1870.29
Compound (SMILES): CCSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: VHLMQJSWOVPEPR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 296.4, ALogP 4.15, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)n2c(C)nc3ccccc32)cc1F
InChIKey: HFAJFLUFWKCXAE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 268.29, ALogP 3.48, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)Cc2ccc3cc[nH]c3c2)cc1
InChIKey: OKTJLBYZTOJQFR-FYWRMAATSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1845 nM (pChEMBL 5.730000019073486)
Descriptors: MW 519.69, ALogP 6.25, HBA 3, HBD 4, PSA 75.95, QED 0.09
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](C(=O)O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XYZPYOTUOMZULI-RUZDIDTESA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.64, ALogP 4.73, HBA 7, HBD 3, PSA 108.06, QED 0.23
Compound (SMILES): Cc1c(OCCCN2CCC(O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: VRPQROLOUHJVID-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 515.65, ALogP 4.78, HBA 7, HBD 3, PSA 90.99, QED 0.25
Compound (SMILES): CCC(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
InChIKey: ZIKRVSNAQYDXRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at N-terminal Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as receptor transactivation incubated for 20 hrs by luciferase based luminometric assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.36, ALogP 4.75, HBA 2, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: VKUBXLNVYQUCFV-QZFRTWIZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at full length glucocorticoid receptor (unknown origin) assessed as inhibition of Fluormone GS Red binding to receptor incubated 2 hrs by fluorescence polarization assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 451.61, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)C2=O)cc1
InChIKey: VQOULAYTSCHUII-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 547.56, ALogP 4.46, HBA 5, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIKey: NXNCRZFTWGFCTD-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): Cl.NOC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NBFTXDAYDOZYAV-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of recombinant hexa-His tagged human SR extracted from Escherichia coli BL21 CodonPlusR (DE3)-RIL cells preincubated with compound followed by L-serine addition and measured after 10 mins in presence of PLP
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 257.29, ALogP 2.24, HBA 3, HBD 2, PSA 72.55, QED 0.81
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2ccc(C(=O)NO)cc2)c1
InChIKey: OPPDFJJHYRWMHD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 346.36, ALogP 2.01, HBA 6, HBD 2, PSA 97.63, QED 0.56
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4cccc(F)c4)cc3o2)c1
InChIKey: WSDWWWMQADUPAY-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.4, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C(F)(F)F)C1
InChIKey: NMXROAWJOHGGEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 504.51, ALogP 3.87, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): Clc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: HMANDWVNBQTFFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor tranfected in U2OS cells co-transfected with arrestin2-EFC assessed as induction of beta arrestin2 recruitment incubated for 90 mins by Synergy HT luminometer
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 415.35, ALogP 5.54, HBA 5, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(C#N)c5)c4=O)CC[C@@H]32)C1
InChIKey: ARDAWWZTIFACRS-RJRMDUMZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.66, ALogP 4.49, HBA 7, HBD 1, PSA 100.91, QED 0.66
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](F)C1
InChIKey: MHMJMMVEKXJVCO-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]MCH from rat MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(F)cc1
InChIKey: DSOHFKRTRWCACX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YEWZMNNOZHLTLI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.74, ALogP 6.04, HBA 9, HBD 2, PSA 129.47, QED 0.2
Compound (SMILES): c1ccc2c(CNC3CCN(Cc4cscn4)CC3)c[nH]c2c1
InChIKey: ONWMYLHFNYBEGL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 326.47, ALogP 3.38, HBA 4, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2C(=O)O)c1cc(F)cc2[nH]ncc12
InChIKey: YDNMUJHEOJZTIM-OAHLLOKOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.31, ALogP 2.18, HBA 4, HBD 4, PSA 107.11, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Nc1ccc2c(c1)C(=O)OC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: HNZZZCIGBNYXEQ-MRXNPFEDSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 370.8, ALogP 2.79, HBA 5, HBD 3, PSA 96.11, QED 0.61
Compound (SMILES): CN(C)CCNC(=O)[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: GYYCZZHNYZEHLN-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.04, ALogP 4.1, HBA 8, HBD 4, PSA 137.16, QED 0.22
Compound (SMILES): NCc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: FYEAMPQBDSMTRU-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 301.78, ALogP 2.65, HBA 3, HBD 3, PSA 67.15, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(CN)c2)c2ccccc21
InChIKey: VKMHGPNCRLQANE-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 70353 nM (pChEMBL 4.150000095367432)
Descriptors: MW 335.45, ALogP 4.54, HBA 3, HBD 2, PSA 60.05, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(C3(n4ccnn4)CC3)nc12
InChIKey: JKKHBUVIPRSXRP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 419.88, ALogP 3.2, HBA 6, HBD 3, PSA 100.52, QED 0.47
Compound (SMILES): CCc1ccc([C@@H](CC(=O)Nc2cccc(CN)c2)NC(=O)OCc2ccccc2)cc1Br
InChIKey: XECXQFJPWIXSAY-XMMPIXPASA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 12088 nM (pChEMBL 4.920000076293945)
Descriptors: MW 510.43, ALogP 5.47, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): OC[C@H](Cc1cccnc1)NCc1c[nH]c2ccccc12
InChIKey: XYWJXHGATCSZHJ-HNNXBMFYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 281.36, ALogP 2.26, HBA 3, HBD 3, PSA 60.94, QED 0.65
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C3CCOCC3)c2)cc(C2CC2)n1C
InChIKey: QBTXNSMKUXFRED-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 338.45, ALogP 4.36, HBA 3, HBD 1, PSA 43.26, QED 0.9
Compound (SMILES): O=C1CCCc2cc(C(=O)Nc3ccc4c(c3)CNC4)ccc2N1
InChIKey: CLBBCVUQDBPSHQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 321.38, ALogP 2.82, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)sc1-c1ccc(Cl)cc1
InChIKey: GTLKUZJXLRRDRT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 5661 nM (pChEMBL 5.25)
Descriptors: MW 409.9, ALogP 5.06, HBA 5, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(-c3ccccc3)nc12
InChIKey: FUGJDAOFEMCRQU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 7452 nM (pChEMBL 5.130000114440918)
Descriptors: MW 389.85, ALogP 3.93, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C3CCNCC3)c2)cc(C2CC2)n1C
InChIKey: DBHPSHORBRWNGG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 337.47, ALogP 3.93, HBA 3, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CCC[C@H](C)N1Cc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc2C1
InChIKey: PZWKOYHRMLBCDV-ZDUSSCGKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 382.9, ALogP 4.97, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): CCCCS(=O)(=O)N1CCC([C@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: UIFSLHIJHKKEKB-DEOSSOPVSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 516.66, ALogP 3.22, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): N[C@H]1CCc2cc(NC(=O)c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)ccc21
InChIKey: NTFZTWDXWAZLQZ-QFIPXVFZSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 5748 nM (pChEMBL 5.239999771118164)
Descriptors: MW 435.91, ALogP 5.29, HBA 4, HBD 3, PSA 93.45, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)c2[nH]c(=O)[nH]c2c1
InChIKey: ACCMSPCVAVFKLK-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 17963 nM (pChEMBL 4.75)
Descriptors: MW 312.3, ALogP 1.85, HBA 3, HBD 4, PSA 89.78, QED 0.58
Compound (SMILES): O=C(Nc1cc(-c2cccnc2)ccn1)c1coc(C2CC2)n1
InChIKey: GJLPVWGNDJGGKT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 306.33, ALogP 3.26, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CC(C)c1nc2c(C(=O)Nc3cccc(CN)c3)cccc2[nH]1
InChIKey: YESKCYOWTDUTOG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 14253 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 3.4, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CNC(=O)[C@H](Nc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(C2CC2)c1
InChIKey: DWNAJULIMNPGCE-QGZVFWFLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 382.86, ALogP 3.3, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)c1
InChIKey: NJRNRNMLDWPYOT-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 413.87, ALogP 4.61, HBA 4, HBD 3, PSA 93.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2[nH]cnc12
InChIKey: CACCFMCUTIQAGX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 278.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)Nc1cccc(-n2nn[nH]c2=O)c1)OCc1ccccc1
InChIKey: OTLJODWNASBLJJ-MBDNFAEBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 27065 nM (pChEMBL 4.570000171661377)
Descriptors: MW 476.54, ALogP 3.02, HBA 7, HBD 3, PSA 131, QED 0.5
Compound (SMILES): NCc1cccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)c2ccc(OCc3cnccn3)cc2)c1
InChIKey: HAZCXMLOIARBKT-SANMLTNESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 497.56, ALogP 4.12, HBA 7, HBD 3, PSA 128.46, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2ccc3c(c2)CN(C)C3=O)cc(C2CC2)n1C
InChIKey: BMVFQRLEEIODHK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 323.4, ALogP 3.05, HBA 3, HBD 1, PSA 54.34, QED 0.94