lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCC2=C4C[C@@H](O)C[C@]4(C)CC[C@]23Cc2ccccc2)c(C)n1
InChIKey: DJFMIXHRILMWIJ-SDDUWZMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 465.64, ALogP 6.52, HBA 4, HBD 2, PSA 58.04, QED 0.43
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@H](O)C1
InChIKey: NXNCRZFTWGFCTD-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): Cl.NOC(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: NBFTXDAYDOZYAV-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Binding affinity to recombinant hexa-His tagged human SR extracted from Escherichia coli BL21 CodonPlusR (DE3)-RIL cells assessed as dissociation constant by absorption spectroscopy analysis
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 257.29, ALogP 2.24, HBA 3, HBD 2, PSA 72.55, QED 0.81
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccccc3F)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: NMNRJFODSGGUPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 579.68, ALogP 6.82, HBA 8, HBD 1, PSA 100.37, QED 0.22
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
InChIKey: JDJCKIQZPGRMPU-BHTVXMEHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1192.26
Compound (SMILES): CN(C)c1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1
InChIKey: GZEVFAIRQFAEJH-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.42, ALogP 4.9, HBA 5, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
InChIKey: DVIDGSCOTPYHEN-DKLXNKCPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.52, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2ccc(C(=O)NO)cc2)c1
InChIKey: OPPDFJJHYRWMHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.36, ALogP 2.01, HBA 6, HBD 2, PSA 97.63, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: LKPUVJSHQXHOAV-AOGZTRFASA-N
Target: Kelch-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UH77
Assay: Binding affinity to human N-terminal KLHL3 (290 to 587 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1317.35
Compound (SMILES): COc1ccc2cccc(CCN(C)C)c2c1
InChIKey: YQCFCMOGESMNGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx incubated for 50 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 229.32, ALogP 2.95, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C(=O)NCCCCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1)C(C)(C)C
InChIKey: CGPMSCGCDRRRHS-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1073.33
Compound (SMILES): FC(F)(F)c1cc(NCc2cc(-c3ccc(Oc4ccccc4)cc3)n[nH]2)ccn1
InChIKey: OSDPGQVDZYFJBO-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.4, ALogP 5.89, HBA 4, HBD 2, PSA 62.83, QED 0.42
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OC[C@@]56CCCN5CC(=C)C6)nc4c3F)c12
InChIKey: LQDGUIBULZBERG-CAHKVJEUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 0.246 nM (pChEMBL 9.609999656677246)
Descriptors: MW 571.6, ALogP 5.53, HBA 7, HBD 1, PSA 74.61, QED 0.24
Compound (SMILES): CSc1nnc(-c2ccc(N)nc2C)o1.O=C(O)C(F)(F)F
InChIKey: QTHMHZLQSMPVDA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 222.27, ALogP 1.74, HBA 6, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccccc3SCc3c2ccc(F)c3F)C[C@H]2CCCN12
InChIKey: VLANWLSRXSEFIN-JLCFBVMHSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal Polymerase acidic protein endonuclease activity in HEK293T cells transfected with IAV RNA polymerase complex and firefly/renilla luciferase reporter by fluorescence based Dual-Glo luciferase assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 481.52, ALogP 3.78, HBA 6, HBD 1, PSA 65.78, QED 0.57
Compound (SMILES): CSc1nc2ccccc2n1S(=O)(=O)c1ccc(C)cc1
InChIKey: DHBDSWDQCTUCFS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.3, HBA 5, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4nc(-c5ccnc(C#CC(C)(C)N)c5)ccc4c23)C(=O)N1
InChIKey: HKRFWZRSIUXYOG-CQSZACIVSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.56, ALogP 4.14, HBA 6, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)NCC(F)F)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LVDUMAYCEKGCRF-IVWYARBHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of Histidine-tagged human recombinant PRMT1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1242.27
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4cccc(F)c4)cc3o2)c1
InChIKey: WSDWWWMQADUPAY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.4, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C(F)(F)F)C1
InChIKey: NMXROAWJOHGGEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 504.51, ALogP 3.87, HBA 6, HBD 1, PSA 71.47, QED 0.56
Compound (SMILES): FC(F)(F)c1ccccc1CCc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: LPSPCNYFYBEJNW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.46, ALogP 5.25, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): Clc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1Cl
InChIKey: HMANDWVNBQTFFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.35, ALogP 5.54, HBA 5, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC#Cc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: USEHXUPBCSTAIO-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 983.25, ALogP 7.05, HBA 10, HBD 6, PSA 204.99, QED 0.05
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(C#N)c5)c4=O)CC[C@@H]32)C1
InChIKey: ARDAWWZTIFACRS-RJRMDUMZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 502.66, ALogP 4.49, HBA 7, HBD 1, PSA 100.91, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1
InChIKey: QWPUJDZGTZBBGP-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.57, ALogP 5.06, HBA 4, HBD 3, PSA 107.61, QED 0.4
Compound (SMILES): O=C1C(Oc2ccc(C3CC3)cc2)=CCN1[C@H]1CC[C@H](OCCN2CCOCC2)CC1
InChIKey: QIECPNIWPIKUTD-HZCBDIJESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.56, ALogP 3.33, HBA 5, HBD 0, PSA 51.24, QED 0.64
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC[C@@H](F)C1
InChIKey: MHMJMMVEKXJVCO-HXUWFJFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 452.53, ALogP 4.3, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(F)cc1
InChIKey: DSOHFKRTRWCACX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YEWZMNNOZHLTLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 618.74, ALogP 6.04, HBA 9, HBD 2, PSA 129.47, QED 0.2
Compound (SMILES): FC(F)(F)c1nnc(COc2cncnc2)s1
InChIKey: QPQVIZYJRVHQSC-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 262.22, ALogP 1.93, HBA 6, HBD 0, PSA 60.79, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIKey: DDDHKOIBZHCQGI-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 474.94, ALogP 2.63, HBA 6, HBD 2, PSA 130.08, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MORCQZMBMAHLTI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 369.49, ALogP 3.19, HBA 3, HBD 2, PSA 79.19, QED 0.74
Compound (SMILES): c1ccc2c(CNC3CCN(Cc4cscn4)CC3)c[nH]c2c1
InChIKey: ONWMYLHFNYBEGL-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 326.47, ALogP 3.38, HBA 4, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)CN[C@H]2C(=O)O)c1cc(F)cc2[nH]ncc12
InChIKey: YDNMUJHEOJZTIM-OAHLLOKOSA-N
Target: 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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.36wgqn273gk5/v1
Measurement: IC50 = 3182 nM (pChEMBL 5.5)
Descriptors: MW 340.31, ALogP 2.18, HBA 4, HBD 4, PSA 107.11, QED 0.58
Compound (SMILES): N#Cc1ccccc1O[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2C(=O)O)CC1
InChIKey: IJEZWTUYXBYOCA-WKILWMFISA-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 434.9, ALogP 3.58, HBA 5, HBD 2, PSA 116.49, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Nc1ccc2c(c1)C(=O)OC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: HNZZZCIGBNYXEQ-MRXNPFEDSA-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 370.8, ALogP 2.79, HBA 5, HBD 3, PSA 96.11, QED 0.61
Compound (SMILES): CCn1cc(-c2ccc([C@@H](NC(=O)OCc3ccccc3)C(=O)Nc3cccc(CN)c3)cc2)cn1
InChIKey: JPTRNDXKLXQMFZ-AREMUKBSSA-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 483.57, ALogP 4.63, HBA 6, HBD 3, PSA 111.27, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)[C@H](Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
InChIKey: GYYCZZHNYZEHLN-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 67425 nM (pChEMBL 4.170000076293945)
Descriptors: MW 549.04, ALogP 4.1, HBA 8, HBD 4, PSA 137.16, QED 0.22
Compound (SMILES): NCc1cccc(NC(=O)[C@@H]2C[C@H](NC(=O)OCc3ccccc3)[C@H]3C[C@H]32)c1
InChIKey: FFSFTVQVQDIVHS-WCIQWLHISA-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 379.46, ALogP 3.03, HBA 4, HBD 3, PSA 93.45, QED 0.72
Compound (SMILES): NCc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1
InChIKey: FYEAMPQBDSMTRU-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 301.78, ALogP 2.65, HBA 3, HBD 3, PSA 67.15, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)Nc2cccc(CN)c2)c2ccccc21
InChIKey: VKMHGPNCRLQANE-UHFFFAOYSA-N
Target: 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 335.45, ALogP 4.54, HBA 3, HBD 2, PSA 60.05, QED 0.62
Compound (SMILES): O=C(N[C@@H](C(=O)NCC1CCNCC1)c1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIKey: UNTMJUYZBAIOAB-HHHXNRCGSA-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 487.6, ALogP 4.35, HBA 5, HBD 3, PSA 88.69, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(C3(n4ccnn4)CC3)nc12
InChIKey: JKKHBUVIPRSXRP-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 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 419.88, ALogP 3.2, HBA 6, HBD 3, PSA 100.52, QED 0.47
Compound (SMILES): CCc1ccc([C@@H](CC(=O)Nc2cccc(CN)c2)NC(=O)OCc2ccccc2)cc1Br
InChIKey: XECXQFJPWIXSAY-XMMPIXPASA-N
Target: 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 = 16426 nM (pChEMBL 4.78000020980835)
Descriptors: MW 510.43, ALogP 5.47, HBA 4, HBD 3, PSA 93.45, QED 0.36
Compound (SMILES): OC[C@H](Cc1cccnc1)NCc1c[nH]c2ccccc12
InChIKey: XYWJXHGATCSZHJ-HNNXBMFYSA-N
Target: 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 281.36, ALogP 2.26, HBA 3, HBD 3, PSA 60.94, QED 0.65
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(C(=O)c3ccccc3)CC2)c1
InChIKey: KUIBEHRPGIOFPI-AREMUKBSSA-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 500.6, ALogP 3.93, HBA 5, HBD 3, PSA 113.76, QED 0.43
Compound (SMILES): O=Cc1ccc(N2CCC(C(=O)Nc3ncc(Br)cc3O)CC2)cc1
InChIKey: NDOJKAXJPGGQJD-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 = 54049 nM (pChEMBL 4.269999980926514)
Descriptors: MW 404.26, ALogP 3.22, HBA 5, HBD 2, PSA 82.53, QED 0.77
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCN(c3ccc(C=O)cc3)CC2)CC1
InChIKey: XYCPNYZGQPDRJW-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 = 57526 nM (pChEMBL 4.239999771118164)
Descriptors: MW 426.56, ALogP 2.05, HBA 5, HBD 1, PSA 86.95, QED 0.73
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NC(=O)Cn2cccn2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: ZLVFLEMXYIOOTP-AREMUKBSSA-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 469.55, ALogP 3.42, HBA 6, HBD 3, PSA 111.27, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C3CCOCC3)c2)cc(C2CC2)n1C
InChIKey: QBTXNSMKUXFRED-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 > 24950 nM (pChEMBL 4.603000164031982)
Descriptors: MW 338.45, ALogP 4.36, HBA 3, HBD 1, PSA 43.26, QED 0.9
Compound (SMILES): O=C1CCCc2cc(C(=O)Nc3ccc4c(c3)CNC4)ccc2N1
InChIKey: CLBBCVUQDBPSHQ-UHFFFAOYSA-N
Target: 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 321.38, ALogP 2.82, HBA 3, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): CCc1cc(C(=O)Nc2cccc(-c3nnn[nH]3)c2)sc1-c1ccc(Cl)cc1
InChIKey: GTLKUZJXLRRDRT-UHFFFAOYSA-N
Target: 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 = 11802 nM (pChEMBL 4.929999828338623)
Descriptors: MW 409.9, ALogP 5.06, HBA 5, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(-c3ccccc3)nc12
InChIKey: FUGJDAOFEMCRQU-UHFFFAOYSA-N
Target: 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 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.85, ALogP 3.93, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(c2c[nH]c3ncccc23)CC1
InChIKey: LHXXWGKRVSDQIF-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 344.46, ALogP 4.73, HBA 2, HBD 2, PSA 47.71, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C3CCNCC3)c2)cc(C2CC2)n1C
InChIKey: DBHPSHORBRWNGG-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 337.47, ALogP 3.93, HBA 3, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3C(=O)O)cc2)n1
InChIKey: FKECJLADVXTRNJ-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 405.86, ALogP 3.64, HBA 5, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(Nc1cccnc1)C1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: QESVIWONOLEKBI-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 334.42, ALogP 3.41, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): O=C(N[C@@H](C(=O)N[C@H]1CCCNC1)c1ccc(OCc2ccccc2)cc1)OCc1ccccc1
InChIKey: ADUSOJSFPYPZRF-AZGAKELHSA-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 473.57, ALogP 4.1, HBA 5, HBD 3, PSA 88.69, QED 0.44
Compound (SMILES): CCC[C@H](C)N1Cc2ccc(NC(=O)c3cc(Cl)cc4[nH]ncc34)cc2C1
InChIKey: PZWKOYHRMLBCDV-ZDUSSCGKSA-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 = 3196 nM (pChEMBL 5.5)
Descriptors: MW 382.9, ALogP 4.97, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): NCc1cccc(NC(=O)[C@H](NS(=O)(=O)C[C@H]2COCCO2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: KCBNZGQHDQMILC-CLJLJLNGSA-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 525.63, ALogP 2.74, HBA 7, HBD 3, PSA 128.98, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIKey: NZHMQLBXXXADIW-WBVHZDCISA-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 409.89, ALogP 4.05, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): Cc1csc(COc2cccc([C@H](NC(=O)OCc3ccccc3)C(=O)Nc3cccc(CN)c3)c2)n1
InChIKey: BWYRLRFTZFLGMH-SANMLTNESA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 29840 nM (pChEMBL 4.53000020980835)
Descriptors: MW 516.62, ALogP 5.1, HBA 7, HBD 3, PSA 115.57, QED 0.27
Compound (SMILES): O=Cc1ccc(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cc1
InChIKey: LSRPBEGAAVBNFR-HZPDHXFCSA-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 318.37, ALogP -0.05, HBA 5, HBD 1, PSA 70.08, QED 0.79
Compound (SMILES): CCCCS(=O)(=O)N1CCC([C@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: UIFSLHIJHKKEKB-DEOSSOPVSA-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 516.66, ALogP 3.22, HBA 6, HBD 3, PSA 130.83, QED 0.42
Compound (SMILES): Cc1nccnc1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIKey: MRRAXSWJPIEYQX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 419.85, ALogP 3.73, HBA 6, HBD 2, PSA 118.48, QED 0.62
Compound (SMILES): N[C@H]1CCc2cc(NC(=O)c3cc(Cl)cc(NC(=O)OCc4ccccc4)c3)ccc21
InChIKey: NTFZTWDXWAZLQZ-QFIPXVFZSA-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 = 44731 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.91, ALogP 5.29, HBA 4, HBD 3, PSA 93.45, QED 0.51