lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1n(CCCN2C3CCC2(F)CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: IQXIMIMILVRHJW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.49, ALogP 3.03, HBA 6, HBD 0, PSA 52.29, QED 0.65
Compound (SMILES): CSc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: AXXLQCMOBGUSIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 383.54, ALogP 4.78, HBA 3, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)Cc2ccccc2)C1
InChIKey: UXBNNVBCJXBAPU-ZFWWWQNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K assessed as inhibition constant
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.38, ALogP 1.64, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): Clc1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1Cl
InChIKey: IXHZQOJBEKNAHL-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.32, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(N3CCCc4ccccc4C3)nc(N)n2)c1
InChIKey: WBZBBHZIGMQNLV-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells at -120 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.43, ALogP 3.69, HBA 5, HBD 1, PSA 64.27, QED 0.78
Compound (SMILES): OCc1cccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c1
InChIKey: HAHPCRQUBGAVDK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 390.49, ALogP 5.2, HBA 7, HBD 2, PSA 70.93, QED 0.44
Compound (SMILES): COc1cc(-c2ccc3nc(NC(=O)NCCOc4cccnc4)cn3n2)cnc1OC
InChIKey: HZKFGLSKAKKBBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): CC(C)NC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: NSEXQMDWKHPWPE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 518.62, ALogP 4.09, HBA 6, HBD 2, PSA 112.7, QED 0.35
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCN(C)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: BTYADSXEHZYTQP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 566.71, ALogP 3.82, HBA 8, HBD 1, PSA 84.63, QED 0.22
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: XQCBTNFRVPULKC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 133.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.92, ALogP 3.84, HBA 9, HBD 3, PSA 122.26, QED 0.19
Compound (SMILES): COc1ccc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3s2)c(C)c1
InChIKey: ZRYNKQRIUSAAQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in MDP stimulated NOD2 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 5029 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.52, ALogP 6.03, HBA 7, HBD 1, PSA 59.93, QED 0.4
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)N2CC(O)C2)CC1
InChIKey: RLNMVTKCUHXSIF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.63, ALogP 3.08, HBA 7, HBD 2, PSA 124.14, QED 0.35
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: PLUZOGUCIYXPFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.56, ALogP 4.01, HBA 7, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(N3CCCc4ccc(C)cc4C3)nc(N)n2)c1
InChIKey: YHPRNSCBRQIBFL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells at -120 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.46, ALogP 4, HBA 5, HBD 1, PSA 64.27, QED 0.76
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OC)c2)cc1OC
InChIKey: BSYPLFZDYFJNDN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.48, ALogP 5.33, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: VQFDRESHEJPALS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 525.35, ALogP 3.57, HBA 9, HBD 3, PSA 161.06, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1)C1CCCCC1
InChIKey: FCIOFEULPWIVRC-PUDHBBIYSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 589.74, ALogP 6.96, HBA 5, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccc(-c5ccccc5)cn34)n2)cn1
InChIKey: AAFCJMADBSTNKY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 530.6 nM (pChEMBL 6.28000020980835)
Descriptors: MW 558.09, ALogP 5.64, HBA 9, HBD 3, PSA 114.06, QED 0.13
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5ccn(-c6ccc(Br)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: ARHZYNVDTKIXEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 613.44, ALogP 7.39, HBA 8, HBD 1, PSA 87.5, QED 0.2
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nccc5ccn(-c6ccc(C)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: PZRVIBIFSSVDAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 548.57, ALogP 6.93, HBA 8, HBD 1, PSA 87.5, QED 0.23
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC(=O)O)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: RCDSDOMETATZFU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 468.25, ALogP 1.85, HBA 8, HBD 3, PSA 160.03, QED 0.49
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3cccc(F)c3)C(=O)NC2=O)c2ccccc21
InChIKey: ZMQDQNHDARSXTF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: RBPNLYXEFLJLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 466.52, ALogP 2.04, HBA 6, HBD 1, PSA 133.44, QED 0.4
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: JCVAXBHRQGIMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)N2CCN(C)CC2)CC1
InChIKey: URVWOTBQUBVUEH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 573.7, ALogP 3.65, HBA 7, HBD 1, PSA 107.15, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2ccc(C(F)(F)F)cc2)N(c2ccc(F)cc2)C1c1ccc(C(F)(F)F)cc1
InChIKey: AQHFDDAHTUXSMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 646.58, ALogP 9.62, HBA 4, HBD 1, PSA 41.57, QED 0.16
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: PKQLAXVKQYUVLB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 517.6 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.94, ALogP 4.24, HBA 8, HBD 3, PSA 114.19, QED 0.27
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2occc2c1
InChIKey: JGLRTHVIDGSNOQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a Cell Line Stably Expressing hURAT1hURAT1 plasmid was transfected into HEK293T cell, and a cell line stably expressing hURAT1 was obtained by using G418 (Geneticin) for screening.b. Uric Acid Absorption InhibitionThe cell line stably expressing hURAT1 obtained through the above steps was seeded into a 96 well plate. After being incubated for at least 12 h, the medium was removed, and then cells were washed with (Cl−)-free HBSS buffer. The compound was diluted 4-fold with a buffer to give a series of concentrations of compound solutions from 200 μM to 0.8 nM. 5 μL of resulting compound solution and 45 μL of butter containing [8-14C] uric acid were mixed uniformly, and then the resulting mixed solution was added to the 96 well plate containing the cell line stably expressing hURAT1 (i.e. the final concentration of compound is range from 20 μM to 0.08 nM). At the same time, a buffer well (the cell line stably expressing hURAT1, without drug) and a negative well (HEK293T cell, without drug) were set up. After incubated at 37° C. for 5 min, the buffer was removed, and the cells were washed with buffer. 50 μL of lysis buffer (100 mM NaOH) was added to each well to lyse cells, and the well was shook at 600 rpm for 10 min, centrifuged at 1000 rpm for 5 min, and then 45 μL of supernatant was pipetted to an Isoplate-96 microplate. To each well was added 150 μL of Ultima Gold XR, and the microplate was shook at 600 rpm for 10 min. MicroBeta Trilux scintillation/luminescent counter (PerkinElmer) was used to count, remaining amount of [8-14C] uric acid was read. Absorption inhibition ratio of the compound against [8-14C] uric acid was calculated by the following formula, and IC50 values were then calculated by software XLfit.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 279.25, ALogP 3.38, HBA 4, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OXEJWVIYJQIWAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 470.48, ALogP 2.13, HBA 6, HBD 1, PSA 133.44, QED 0.41
Compound (SMILES): C#CCOc1ccc(-c2cc(/C(C)=C\c3ccccc3)ncn2)cc1
InChIKey: HHDLYQSPNWJWAU-VKAVYKQESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 30 min by DTNB reagent based Ellman's method
Measurement: IC50 = 9291 nM (pChEMBL 5.03000020980835)
Descriptors: MW 326.4, ALogP 4.72, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2sccc2c1
InChIKey: BNSYKXJWDIINTF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.32, ALogP 3.84, HBA 4, HBD 2, PSA 81.32, QED 0.75
Compound (SMILES): CCCCOc1ccc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)cc1
InChIKey: MXYJZRIQGZTDKV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.58, ALogP 4.98, HBA 6, HBD 1, PSA 78.15, QED 0.26
Compound (SMILES): Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(NC(=O)CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)c1=O
InChIKey: XEKYTQMFAGXTNJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 769.8, ALogP -0.95, HBA 15, HBD 2, PSA 215.09, QED 0.17
Compound (SMILES): CCCCCCCCc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: NFUJGDDAPVJCFE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.4
Compound (SMILES): O=c1n(CCCN2C3CCC2CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: LPXFRBIFIDMFSK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.49, ALogP 3.24, HBA 6, HBD 0, PSA 51.77, QED 0.6
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CO)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: OPAWMJRQQCQXGN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 440.24, ALogP 1.72, HBA 8, HBD 3, PSA 142.96, QED 0.55
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1NS(C)(=O)=O
InChIKey: IHSDGGCWVUVGJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 497.54, ALogP 2.37, HBA 9, HBD 3, PSA 148.84, QED 0.3
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: VYZKTQAFGPNQBW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 490.57, ALogP 3.31, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(Cl)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: UGGNTHQCPUHUNQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 857.88, ALogP 10.25, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-JSOSNVBQSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2cc(-c3ccc4[nH]cnc4c3)sc2n1
InChIKey: XXHKFBPZXPCYST-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in C14-Tri-LAN-Gly stimulated NOD1 in human THP-1 cells expressing luciaTM NF-kappaB assessed as reduction in NF-Kappa B activation measured after 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 400.49, ALogP 5.59, HBA 7, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): C[C@@H](O)C[C@H]1NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: KCFRCIJLXFWTJS-FOSKBQCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.42, ALogP 0.82, HBA 6, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2[nH]ccc2c1
InChIKey: YOJAFHZWYBMPHF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a Cell Line Stably Expressing hURAT1hURAT1 plasmid was transfected into HEK293T cell, and a cell line stably expressing hURAT1 was obtained by using G418 (Geneticin) for screening.b. Uric Acid Absorption InhibitionThe cell line stably expressing hURAT1 obtained through the above steps was seeded into a 96 well plate. After being incubated for at least 12 h, the medium was removed, and then cells were washed with (Cl−)-free HBSS buffer. The compound was diluted 4-fold with a buffer to give a series of concentrations of compound solutions from 200 μM to 0.8 nM. 5 μL of resulting compound solution and 45 μL of butter containing [8-14C] uric acid were mixed uniformly, and then the resulting mixed solution was added to the 96 well plate containing the cell line stably expressing hURAT1 (i.e. the final concentration of compound is range from 20 μM to 0.08 nM). At the same time, a buffer well (the cell line stably expressing hURAT1, without drug) and a negative well (HEK293T cell, without drug) were set up. After incubated at 37° C. for 5 min, the buffer was removed, and the cells were washed with buffer. 50 μL of lysis buffer (100 mM NaOH) was added to each well to lyse cells, and the well was shook at 600 rpm for 10 min, centrifuged at 1000 rpm for 5 min, and then 45 μL of supernatant was pipetted to an Isoplate-96 microplate. To each well was added 150 μL of Ultima Gold XR, and the microplate was shook at 600 rpm for 10 min. MicroBeta Trilux scintillation/luminescent counter (PerkinElmer) was used to count, remaining amount of [8-14C] uric acid was read. Absorption inhibition ratio of the compound against [8-14C] uric acid was calculated by the following formula, and IC50 values were then calculated by software XLfit.
Measurement: IC50 = 2875 nM (pChEMBL 5.539999961853027)
Descriptors: MW 278.27, ALogP 3.11, HBA 3, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)Nc3ccccc3N)c2)ncc1F
InChIKey: NDKHMYBAMGWNKK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 2562 nM (pChEMBL 5.590000152587891)
Descriptors: MW 506.56, ALogP 5.76, HBA 7, HBD 3, PSA 107.09, QED 0.18
Compound (SMILES): CCOc1cc(N2C[C@H](C)n3ncc(-c4ccnc(C)c4)c3C2=O)ccc1C(F)(F)F
InChIKey: HSLIDIPXCLTHGW-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced Ca2+ mobilization measured by fluo-4-AM based calcium fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.43, ALogP 4.89, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: DQRCRASLIYMBDI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1664 nM (pChEMBL 5.78000020980835)
Descriptors: MW 539.04, ALogP 4.54, HBA 10, HBD 4, PSA 150.01, QED 0.15
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc3ccccc3c2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: GJMWRXVJXLUBRR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 27580 nM (pChEMBL 4.559999942779541)
Descriptors: MW 439.52, ALogP 2.93, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): COCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: FMFUMKJUCACHRH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 454.27, ALogP 2.37, HBA 8, HBD 2, PSA 131.96, QED 0.58
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(OC)cc1
InChIKey: DYKOWAZMSKRVNA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 421.45, ALogP 2.95, HBA 7, HBD 1, PSA 99.52, QED 0.44
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: ODCJFPOGXDCLCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 553.07, ALogP 4.93, HBA 10, HBD 4, PSA 150.01, QED 0.13
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
InChIKey: URSBFSYPZGOCKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 945.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 577.61, ALogP 5.46, HBA 6, HBD 3, PSA 102.49, QED 0.28
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(Cl)cc1
InChIKey: CRHDOGWOLCTDIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 26490 nM (pChEMBL 4.579999923706055)
Descriptors: MW 425.87, ALogP 3.59, HBA 6, HBD 1, PSA 90.29, QED 0.46
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4ccccc4)cc3n2)cnc1OC
InChIKey: CEQQEYDMPHYABB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 434.46, ALogP 3.01, HBA 8, HBD 2, PSA 111.9, QED 0.41
Compound (SMILES): C[C@H](CC(=O)O)N(C)C(=O)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: YUWDLTJFMNHNFU-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 404.85, ALogP 4.02, HBA 4, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): N#C[C@]1(Nc2ccc3c(c2)CNC3)C(=O)Nc2ccccc21
InChIKey: GLLFAWWZWPQZQP-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 = 27445 nM (pChEMBL 4.559999942779541)
Descriptors: MW 290.33, ALogP 2.07, HBA 4, HBD 3, PSA 76.95, QED 0.79
Compound (SMILES): COc1cc(Br)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: HODLYQKSHWDTKJ-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 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 347.21, ALogP 3.31, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2c(c1)NCCO2
InChIKey: OAOCPZJEVWKZHL-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 295.34, ALogP 2.35, HBA 4, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccc3[nH]c(C(=O)O)cc3c2)cc(S(N)(=O)=O)c1
InChIKey: OQEUPVMMMXIAPO-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 358.42, ALogP 3.3, HBA 3, HBD 3, PSA 113.25, QED 0.66
Compound (SMILES): CCc1cc(C(=O)Nc2ccc3c(c2)CNC3)sc1-c1ccc(Cl)cc1
InChIKey: SYLWLYWBCRNYOU-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 382.92, ALogP 5.49, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CN1CCC([C@H]2CCCN(C(=O)Nc3ccc4c(c3)CNC4)C2)CC1
InChIKey: LVXUTRURYZTADP-KRWDZBQOSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 342.49, ALogP 2.88, HBA 3, HBD 2, PSA 47.61, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)NCc1cc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc(-c2nn[nH]n2)c1
InChIKey: DGARISGMMHXRIH-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 = 7456 nM (pChEMBL 5.130000114440918)
Descriptors: MW 578.03, ALogP 5.55, HBA 8, HBD 4, PSA 160.22, QED 0.21
Compound (SMILES): NCCCCc1ccc(NC(=O)c2cc(Cl)cc3[nH]ncc23)cc1
InChIKey: ZVAYAUQJQAANBI-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 342.83, ALogP 3.75, HBA 3, HBD 3, PSA 83.8, QED 0.6
Compound (SMILES): C[C@@H](N)c1ccc(NC(=O)c2cc(Cl)cc3[nH]ncc23)cc1
InChIKey: NITMUVIGPRMZNE-SECBINFHSA-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 = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.78, ALogP 3.49, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): O=C1NCc2c1cccc2C(=O)Nc1ccc2c(c1)CNC2
InChIKey: PZRDXLDRBYHISB-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 = 6433 nM (pChEMBL 5.190000057220459)
Descriptors: MW 293.33, ALogP 1.79, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2cc(CCCN)ccn2)cc(C2CCC2)n1C
InChIKey: UZLWKPHASJTXOJ-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 326.44, ALogP 3.14, HBA 4, HBD 2, PSA 72.94, QED 0.86
Compound (SMILES): COCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: CSVMRTYTLIJYKZ-OAQYLSRUSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 399.92, ALogP 3.74, HBA 4, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)CNCC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: MKCJIWMHAQHAOC-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 326.79, ALogP 3.11, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3c(c2)CNC3)c2cnn(C)c2n1
InChIKey: DPWWBACUAHQOAR-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 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 307.36, ALogP 2.13, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): CCCN1C(=O)[C@](C#N)(Nc2cccc(-c3nn[nH]n3)c2)c2cc(Cl)ccc21
InChIKey: HLONIHMEFPHIRB-LJQANCHMSA-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 393.84, ALogP 3.11, HBA 6, HBD 2, PSA 110.59, QED 0.69
Compound (SMILES): NCc1ccc(NC(=O)c2cc(Cl)cc3[nH]ncc23)cc1F
InChIKey: VGDBUYAPEHMXND-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 = 4938 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.74, ALogP 3.07, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2cc(Cl)cc3[nH]ncc23)ccc1N1CCNCC1
InChIKey: JEIVHVKDQFCSSD-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 = 6484 nM (pChEMBL 5.190000057220459)
Descriptors: MW 369.86, ALogP 3.19, HBA 4, HBD 3, PSA 73.05, QED 0.66
Compound (SMILES): Cc1c(C(=O)Nc2cc(CCCN)ccn2)cc(C(C)C)n1C
InChIKey: FNSLLMIMMWOVKV-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 314.43, ALogP 3, HBA 4, HBD 2, PSA 72.94, QED 0.86
Compound (SMILES): O=C(NC[C@H]1CCCO1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: PQBVVKPVJVKBHR-DYESRHJHSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.92, ALogP 3.27, HBA 5, HBD 4, PSA 91.07, QED 0.49
Compound (SMILES): CN(C(=O)c1cc(Cl)cc2[nH]ncc12)c1ccc2c(c1)CNC2
InChIKey: QRTFTANQXFKQBP-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 = 80022 nM (pChEMBL 4.099999904632568)
Descriptors: MW 326.79, ALogP 3.1, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): O=C(O)c1cc2cc(-c3cccc([C@H]4CNCCO4)c3)ccc2[nH]1
InChIKey: YQNMYBDTBFAJKV-GOSISDBHSA-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 322.36, ALogP 3.19, HBA 3, HBD 3, PSA 74.35, QED 0.69