lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2sccc2c1
InChIKey: BNSYKXJWDIINTF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by absorbance based assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
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: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin)
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
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: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human PDE1A
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): O=c1[nH]c(-c2ccc3c(c2)[C@]2(CC[C@H](Oc4ncc(Cl)cc4Cl)CC2)C(=O)N3)no1
InChIKey: ZIQJWPNCMOPKFJ-KWUMSVIQSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.28, ALogP 3.94, HBA 6, HBD 2, PSA 110.11, QED 0.63
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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.4
Compound (SMILES): O=c1n(CCCN2C3CCC2CC(OCc2ccccc2F)C3)nc2ccccn12
InChIKey: LPXFRBIFIDMFSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 440.24, ALogP 1.72, HBA 8, HBD 3, PSA 142.96, QED 0.55
Compound (SMILES): COc1ccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)NC3CCOCC3)nn2C)cc1
InChIKey: YDMWMFDUBJRTGB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 701.22, ALogP 7.04, HBA 8, HBD 3, PSA 136.93, QED 0.11
Compound (SMILES): O=C(NS(=O)(=O)C1CC1)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: XEGSCYATAWYHLB-XLOAEROZSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 510.4, ALogP 3.82, HBA 6, HBD 2, PSA 114.46, QED 0.63
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.54, ALogP 2.37, HBA 9, HBD 3, PSA 148.84, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc2nc(N3CCN(NC(=O)c4ccc(Cl)c(Cl)c4)CC3)sc2c1
InChIKey: VYARNSOQMOCAAM-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells by luciferase reporter based assay
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 479.39, ALogP 4.25, HBA 7, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1cn(-c2ccc(Oc3ccccc3)cc2)nn1
InChIKey: OEOHWXBYGYNTTG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated for 48 hrs by ThioflavinT staining based fluorescence assay
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 429.44, ALogP 3.83, HBA 7, HBD 1, PSA 112.18, QED 0.34
Compound (SMILES): COC(c1ccc(F)cc1Cl)c1c(Br)nc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: XZNXYGCUXIMCAG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 503.16, ALogP 3.93, HBA 6, HBD 1, PSA 76.04, QED 0.58
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: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.57, ALogP 3.31, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(-c3cnn(-c4ccccc4)c3C)[nH]c(=O)c2C#N)cc1
InChIKey: PAEDYRXLLZSZRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.42, ALogP 4.38, HBA 4, HBD 1, PSA 74.47, QED 0.58
Compound (SMILES): COc1ccc2c(ccn2Cc2ccccc2-c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c(C(=O)O)n(CCN4CCOCC4)c23)c1
InChIKey: CQWZKCYTJREQLW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 706.28, ALogP 8.63, HBA 7, HBD 1, PSA 78.09, QED 0.12
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: CGCSBPISYBWSRP-QCKZDCLWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.32, ALogP 4.3, HBA 4, HBD 1, PSA 71.53, QED 0.78
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56159
Assay: Inhibition of GFRalpha1 (unknown origin)
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
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 N-terminal poly his-tagged recombinant RIPK2 (8 to 310 residues) (unknown origin) expressed in Sf9 cells preincubated for 15 mins followed by ATP addition and measured after 90 mins mins by by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 356.42, ALogP 0.82, HBA 6, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)c(F)c3cn[nH]c(=O)c23)c1
InChIKey: XMTYSNNBPMWGEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of N-terminal His-tagged recombinant human FER using FL-Peptide22 as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.44, ALogP 3.19, HBA 6, HBD 4, PSA 108.72, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2)CC1
InChIKey: HNOOCJMNRPCCAF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.65, ALogP 4.48, HBA 6, HBD 2, PSA 112.7, QED 0.35
Compound (SMILES): O=C(Oc1cncc(Br)c1)c1ccccc1Cl
InChIKey: LFTGEFQQVKCYNX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 312.55, ALogP 3.72, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)NC(=O)C32CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: VLALYUOKGMQZJP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 598.74, ALogP 4.9, HBA 6, HBD 3, PSA 112.76, QED 0.36
Compound (SMILES): COc1cc2c(cc1O)CN1C(=O)CC[C@H]1C(=O)N2CCCCCCCC(=O)NO
InChIKey: YCIYGGVRZRKQOZ-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 176.35 nM (pChEMBL 6.75)
Descriptors: MW 419.48, ALogP 2.08, HBA 6, HBD 3, PSA 119.41, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2[nH]ccc2c1
InChIKey: YOJAFHZWYBMPHF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: XO (Xanthine Oxidase) Inhibition Activity Assay: The compound was diluted 2.5 fold with a buffer of 50 mM KH2PO4 to give a series of concentrations from 2000 nM to 0.524 nM. Then the diluted solution was added to a 384 well plate at 30 μL/well, and then to each well was added 30 μL of 21 mU/mL xanthine oxidase. The resulting solution was centrifuged at 3000 rpm for 1 min, shook and incubated at room temperature for 10 min, then to each well was added 30 μL of 600 μM substrate (xanthine); at the same time, the well was treated with the buffer (no compound, added the same concentration of enzyme and substrate) and a negative control well (no compound and enzyme, added the same concentration of substrate) were set up. After being incubated at room temperature for 5 min, absorbance at 290 nm was read by using PHERAstar FS microplate reader. The inhibition rate of the compound against xanthine oxidase (XO) was calculated by the following formula, and IC50 values were calculated by using GraphPad Prism 5.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 278.27, ALogP 3.11, HBA 3, HBD 3, PSA 97.11, QED 0.67
Compound (SMILES): CC(=O)O.O=C(Cc1ccc(CN2C(=O)[C@@H]3CCCN3Cc3ccccc32)cc1)NO
InChIKey: LTICYIHFSRGJHK-FYZYNONXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 using Boc-Lys (Ac)-AMC as substrate incubated for 120 mins by fluorescence analysis
Measurement: IC50 = 287.65 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.43, ALogP 2.25, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): O=C(O)CCCCCNc1ncc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1
InChIKey: TZANGYHTVFDBHN-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Displacement of 2-((5-(7-chloro-2-((3-((2-(5-(3-(5,5-difluoro-7,9-dimethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamido)pentanamido)ethyl)amino)-3-oxopropyl)amino)-4H-benzo[5,6]cyclohepta[1,2-d]thiazol-4-yl)-2-oxo-4-thioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)-N-(1H-tetrazol-5-yl)thiazole-4-carboxamide from NLuc fused P2Y2R (unknown origin) extracted from 1321N1 cell membrane incubated for 1 hr by NanoBRET assay
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 449.4, ALogP 6.69, HBA 4, HBD 2, PSA 62.22, QED 0.34
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(C=O)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: HZWDBANRRANWBB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 851.44, ALogP 9.41, HBA 8, HBD 2, PSA 115.03, QED 0.07
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1ccc(I)cc1
InChIKey: YHFNTONXJYFXGQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.55, ALogP 3.56, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)Nc3ccccc3N)c2)ncc1F
InChIKey: NDKHMYBAMGWNKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 114.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.56, ALogP 5.76, HBA 7, HBD 3, PSA 107.09, QED 0.18
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1ccccc1)C2
InChIKey: VBJFUHRWEAIMHV-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.45, ALogP 4.12, HBA 5, HBD 0, PSA 42.54, QED 0.48
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1nc(NC2CCC(OC)CC2)c2cccn2n1
InChIKey: RDCIBHLOXJFNPE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human recombinant MSP1 expressed in Escherichia coli
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.56, ALogP 4.04, HBA 10, HBD 2, PSA 103.42, QED 0.4
Compound (SMILES): COC(c1ccc(F)cc1[N+](=O)[O-])c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: AYKBKQQLHJCRMA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.82, ALogP 2.42, HBA 8, HBD 1, PSA 119.18, QED 0.48
Compound (SMILES): O=C(O)c1ccc2c(c1F)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: NNBAFSTXXHIWKG-NTDHXHIGSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 425.24, ALogP 4.44, HBA 4, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): O=c1c2c(n3ccnc3n1Cc1ccc(Cl)cc1)CCN(Cc1cccc(F)c1)C2
InChIKey: HRUPYUNBKASCFD-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human recombinant his-sumo tagged ClpP expressed in Escherichia coli BL21 (DE3) using FITC-casein as substrate preincubated for 30 mins followed by substrate addition and measured every 60 secs for 30 mins by fluorescence based microplate reader analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.89, ALogP 3.9, HBA 5, HBD 0, PSA 42.54, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=CC(=O)/C(=C3/C(=O)N(C)c4ccc(Br)cc43)S2)cc1
InChIKey: MKWZEWZMRIOFOV-HNENSFHCSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 507.39, ALogP 3.28, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc2c(n1)[C@]1(CC[C@H](Oc3ncc(Cl)cc3Cl)CC1)C(=O)N2
InChIKey: ZBSMQZMKCYMMKO-KWUMSVIQSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) using IP6 as substrate incubated for 30 mins in presence of ATP by ADPGlo enzymatic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.31, ALogP 3.74, HBA 5, HBD 2, PSA 93.21, QED 0.76
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 CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 430.43, ALogP 4.89, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc(F)c1
InChIKey: MBKPOIMSNKOYFA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length SARS CoV-2 MPro expressed in Escherichia coli BL21(DE3) using Boc-Abu-Tle-Leu-Gln-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 251.64, ALogP 3.09, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): C=C(c1ccc(F)cc1C(F)(F)F)c1cnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: IBGFODGJEVMWQN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.8, ALogP 3.86, HBA 5, HBD 1, PSA 66.81, QED 0.63
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: TVBUNSHTYKZKDW-XHWLHZJSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase by enzymatic assay
Measurement: IC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 439.47, ALogP 5.6, HBA 6, HBD 2, PSA 100.35, QED 0.3
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: DQRCRASLIYMBDI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.04, ALogP 4.54, HBA 10, HBD 4, PSA 150.01, QED 0.15
Compound (SMILES): COC(c1ccc(F)cc1C(F)(F)F)c1nnc2n1CCN(c1cn[nH]c(=O)c1Cl)C2
InChIKey: IBOMWBJGYMDHBE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.8, ALogP 2.93, HBA 7, HBD 1, PSA 88.93, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)NC2=CC(=O)/C(=C3/C(=O)Nc4ccc(C)cc43)S2)cc1
InChIKey: LAQATTGEILRDNJ-HNENSFHCSA-N
Target: RNA N(6)-adenosine-methyltransferase METTL16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W50
Assay: Inhibition of METTL16 (unknown origin)
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 428.49, ALogP 2.8, HBA 6, HBD 2, PSA 101.57, QED 0.73
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: Binding affinity to GST-tagged PIN1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 11060 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.52, ALogP 2.93, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): CNc1cc(-c2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)ccn1
InChIKey: WOMVLDIBAZHHSU-NSHDSACASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in CHO cell membrane measured by microplate scintillation and luminescence counting based [35S]GTPgammaS binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.84, ALogP 4.88, HBA 5, HBD 1, PSA 63.05, QED 0.64
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at full length GST-tagged human THR-alpha LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
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 A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 50050 nM (pChEMBL 4.300000190734863)
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: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs in presence of ATP by FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 483.6 nM (pChEMBL 6.320000171661377)
Descriptors: MW 577.61, ALogP 5.46, HBA 6, HBD 3, PSA 102.49, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1C[C@@H](N=C=S)C=C[C@@]12C(=O)N(C(=O)OCc1ccccc1)c1ccc(I)cc12
InChIKey: TXRWPWQWZRCYJA-NJVGLYJLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of recombinant human caspase-1 expressed in Escherichia coli BL21 cells using Ac-WHED-AMC as substrate incubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.48, ALogP 5.6, HBA 7, HBD 0, PSA 85.27, QED 0.15
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(C(=O)c2nccn2C)cc1)c1ccc(Cl)cc1
InChIKey: CRHDOGWOLCTDIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH-A incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 425.87, ALogP 3.59, HBA 6, HBD 1, PSA 90.29, QED 0.46
Compound (SMILES): O=C(CN1CCOCC1)Oc1cccc([N+](=O)[O-])c1
InChIKey: ZIGDIKWVBBNKGY-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in Pseudomonas aeruginosa IPCD48 clinical isolate assessed as reduction in PQS level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 266.25, ALogP 0.83, HBA 6, HBD 0, PSA 81.91, QED 0.35
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4ccccc4)cc3n2)cnc1OC
InChIKey: CEQQEYDMPHYABB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
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 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 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: 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 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: 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 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: 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 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 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 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: 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 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: 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 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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 10673 nM (pChEMBL 4.96999979019165)
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 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 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: 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 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: 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 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: 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 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: 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 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: 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 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 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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: 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 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 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 322.36, ALogP 3.19, HBA 3, HBD 3, PSA 74.35, QED 0.69