lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C(=O)Nc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: HXZLCBFAKFAAKT-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 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 360.46, ALogP 4.47, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H](C#CCO)Nc2cccc(-c3nn[nH]n3)c2)c1)OCc1ccccc1
InChIKey: QWTUBPUTSHEKTO-QHCPKHFHSA-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 = 7074 nM (pChEMBL 5.150000095367432)
Descriptors: MW 488.94, ALogP 4.42, HBA 7, HBD 4, PSA 125.05, QED 0.28
Compound (SMILES): O=C(Nc1cc(Cl)cc([C@H](Nc2cccc(-c3nn[nH]n3)c2)C(=O)N[C@H]2CCOC2)c1)OCc1ccccc1
InChIKey: OQQFHJPZTKPQIC-UPVQGACJSA-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 = 40348 nM (pChEMBL 4.389999866485596)
Descriptors: MW 548, ALogP 4.33, HBA 8, HBD 4, PSA 143.15, QED 0.24
Compound (SMILES): NCc1cccc([C@@H]2C[C@H]2c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
InChIKey: FUIZMCSXSRIOQK-GOTSBHOMSA-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 = 30295 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.91, ALogP 5.82, HBA 3, HBD 2, PSA 64.35, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc(C=C2CCS(=O)(=O)CC2)c1
InChIKey: SISUETVHNSIRHI-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 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.48, ALogP 3.27, HBA 4, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): NCCc1csc2cc(C(=O)Nc3cc([C@H]4CCOC4)ccn3)ccc12
InChIKey: BQMIROHOYNZKOI-HNNXBMFYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 367.47, ALogP 3.55, HBA 5, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1c(C(=O)Nc2cccc(CS(C)(=O)=O)c2)cc(C2CC2)n1C
InChIKey: ZPGPFDAQOTXHCN-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.36wgqn273gk5/v1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.45, ALogP 3.01, HBA 4, HBD 1, PSA 68.17, QED 0.9
Compound (SMILES): CCn1c(=O)c(N2CCCC[C@H](N3CCCC3)C2)nc2ccccc21
InChIKey: ZWOCUVAFICXYRJ-INIZCTEOSA-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 340.47, ALogP 2.87, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): NC[C@H]1CCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: FZBYNQRSWCGNSB-NOZRDPDXSA-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 459.55, ALogP 3.79, HBA 5, HBD 2, PSA 93.89, QED 0.51
Compound (SMILES): O=C(O)c1cc(Cl)ccc1S(=O)(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: BHQDMTZRGUCYHO-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 444.89, ALogP 3.26, HBA 4, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): O=C1Cc2c(cccc2C(=O)N[C@H]2C[C@H](OC(F)F)C2)N1
InChIKey: QHLATVLVHHLKPP-ZKCHVHJHSA-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 296.27, ALogP 1.68, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)NCC[C@H]2C[C@@H]2C(=O)O)c1)OCc1ccccc1
InChIKey: XRGKXSRIQXVXAG-KSSFIOAISA-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 416.86, ALogP 3.93, HBA 4, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): NCc1nccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)n1
InChIKey: YPPOACLYHKFOEH-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 411.85, ALogP 3.59, HBA 6, HBD 3, PSA 119.23, QED 0.57
Compound (SMILES): COC1CCN(C(=O)c2ccnc(NC(=O)c3cc(C4CC4)n(C)c3C)c2)CC1
InChIKey: RTPRKLWBRRKQNT-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 396.49, ALogP 3.11, HBA 5, HBD 1, PSA 76.46, QED 0.84
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)OC(C)(C)C)C1
InChIKey: NPPKJBXRRXELRK-QWRGUYRKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 1.8, HBA 4, HBD 1, PSA 82.43, QED 0.84
Compound (SMILES): O=C(NCCOc1cccnc1)Nc1cc2cc(-c3cncc(OC(F)F)c3)ccn2n1
InChIKey: LJIZLMDWRRLKJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 440.41, ALogP 3.59, HBA 7, HBD 2, PSA 102.67, QED 0.41
Compound (SMILES): COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: FJMLHLTVDMXQCW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory Ability Assay: The composition of the assay buffer used in the activity measurement was 50 mM Tris-HCl pH 7.5, 100 mM NaCl, 7.5 mM MgCl2, 3 mM KCl, 0.01% Tween 20, 0.1% BSA, 1 mM DTT. The enzymatic reaction was carried out hereto by using the peptide substrate labeled with ATP of 50 mM concentration and biotin of 0.5 mM concentration. The analysis of an EGFR activity inhibitory effect of the compound was carried out in accordance with the analysis reaction recipe below.Component 1: 4 ml of EGFR wild-type or mutation enzymeComponent 2: 2 ml of compound solutionComponent 3: 4 ml of peptide labeled with ATP and biotinThe enzymatic reaction was initiated by mixing Component 1 and Component 2 first, and then, adding component 3. After the reaction for 2 hours at 37° C., 10 ml of a measurement solution consisting of streptavidin-XL665 provided by Cisbio and anti-phosphotyrosine antibody labeled with europium was added to the enzymatic reaction solution and reacted for 1 hour at ambient temperature. Finally, the ratio of fluorescence values at 615 nm and 665 nm was obtained by using the Envision equipment of Perkin-Elmer, and the enzymatic activity was quantitatively measured, and the inhibitory ability of the compound was confirmed. The measurement values measured at the seven concentrations of the compound were analyzed by using the Prism program (version 5.01, Graphpad Software, Inc.), and IC50 value of the compound was calculated, which is an inhibitory ability indicator.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.03, ALogP 4.46, HBA 8, HBD 4, PSA 117.27, QED 0.36
Compound (SMILES): O=C(NCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: HWZIJELOOAWFCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(Oc2cnc(Nc3ccccc3)nc2)c1)C1CCCCC1
InChIKey: YWZNHOQLEWTPGW-RUZDIDTESA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.58, ALogP 4.37, HBA 6, HBD 3, PSA 105.24, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(N(C)C)cc2)c1
InChIKey: WGEMWXURBVPEKC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.05, ALogP 4.72, HBA 7, HBD 1, PSA 96.02, QED 0.43
Compound (SMILES): N#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)OCC2
InChIKey: WZNKNNAXHWUUNN-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 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.27, ALogP 2.56, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): CCOC(=O)c1cc(F)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: KCKSYHGGECGUIC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 571.05, ALogP 5.2, HBA 8, HBD 1, PSA 111.24, QED 0.33
Compound (SMILES): CNC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: XNHUKVJMOUHYLD-SANMLTNESA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: ZUBOCRXKKDKIIK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 563.58, ALogP 5.07, HBA 6, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cc(-c2cc(F)nc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
InChIKey: MIMOHMCANSGXIG-MRXNPFEDSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin)
Measurement: IC50 = 268.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)c2cc(C(C)(C)C)nn2C)C1
InChIKey: STLDZRAMMCEQIL-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 1.74, HBA 5, HBD 1, PSA 91.02, QED 0.89
Compound (SMILES): CO[C@H]1CCc2cc(-c3cnc(Nc4ccccc4)nc3)ccc21
InChIKey: HFEYKSUJWASZOK-IBGZPJMESA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 4.52, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)NO)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: NBTIJTDAEXPUCZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 371.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 559.03, ALogP 4.64, HBA 10, HBD 4, PSA 150.01, QED 0.17
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: DPYUNJLQFPTQBZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.92, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.3
Compound (SMILES): O=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIKey: KEDXCWCMWDUDDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
Measurement: Ki = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 461.95, ALogP 3.67, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: YGTOCGQUFMZRGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 367.47, ALogP 4.07, HBA 3, HBD 1, PSA 31.5, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)cn2)cc1
InChIKey: REHRELLCWDTQPD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 726.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 543.99, ALogP 5.66, HBA 8, HBD 4, PSA 116.99, QED 0.14
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3ccccc32)c1)C1CCCCC1
InChIKey: WIBNIRBRCLBDLL-UKILVPOCSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 420.55, ALogP 4.11, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): O=C(CCCCCn1cc(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)cn1)NO
InChIKey: JWFLWUCUZNXYBY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 848.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 524, ALogP 5.55, HBA 8, HBD 4, PSA 116.99, QED 0.11
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1cccc(F)c1
InChIKey: SWJLWIJZJNINRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor extracted from CHO-K1 cell membrane by microbeta plate reader analysis
Measurement: Ki = 2505 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CCCCNNC(=O)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)cn2)cc1
InChIKey: QTEGSROUXYZYDG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 614.15, ALogP 5.55, HBA 10, HBD 4, PSA 141.81, QED 0.11
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: WJONCSHOSXSCLM-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-amino-4-methyl2H-1-benzopyran-2-one-5Z,8Z,11Z,14Z-eicosatetraenamide as substrate by measuring fluorescence emissions
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.46, ALogP 4.89, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): CCn1cc(-c2c(N)nn3ccc(-c4cnc(OC)c(OC)c4)nc23)cn1
InChIKey: LXRDGUUSPQVOOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 365.4, ALogP 2.27, HBA 9, HBD 1, PSA 105.38, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(Br)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIKey: OOHHCDTVCLRAAQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 631.95, ALogP 5.83, HBA 8, HBD 1, PSA 111.24, QED 0.28
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)n(CCN3CCOCC3)c3c(-c4ccccc4Cn4cc(CCNC(=O)c5ccc(F)cc5)c5ccccc54)cccc23)cc(C)c1Cl
InChIKey: XKHCYTPOKJPNBJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.42, ALogP 9.74, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2F)c1
InChIKey: HDIKHYYPRXTLNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 541.02, ALogP 5.19, HBA 7, HBD 1, PSA 102.01, QED 0.37
Compound (SMILES): Cc1c(C(=O)NS(=O)(=O)N(C)C)cc(-c2ccc(Cl)cc2)c2cc[nH]c12
InChIKey: KVLWDVXAVQTEGW-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9ULW0
Assay: Inhibition of Aurora A-TPX2 protein-protein interaction in human HeLa cells assessed as mislocalization of aurora A by measuring displacement from spindle incubated for 2 hrs by Hoechst/DAPI staining based imaging analysis
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.88, ALogP 3.33, HBA 3, HBD 2, PSA 82.27, QED 0.72
Compound (SMILES): CSc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: AXXLQCMOBGUSIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]LSD binding to 5-HT7 by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 383.54, ALogP 4.78, HBA 3, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)Cc2ccccc2)C1
InChIKey: UXBNNVBCJXBAPU-ZFWWWQNUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 1.64, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): COc1cc(-c2ccc3nc(NC(=O)NCCOc4cccnc4)cn3n2)cnc1OC
InChIKey: HZKFGLSKAKKBBZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO
InChIKey: XQCBTNFRVPULKC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 454.92, ALogP 3.84, HBA 9, HBD 3, PSA 122.26, QED 0.19
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: PLUZOGUCIYXPFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 474.56, ALogP 4.01, HBA 7, HBD 1, PSA 102.01, QED 0.5
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OC)c2)cc1OC
InChIKey: BSYPLFZDYFJNDN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 573.48, ALogP 5.33, HBA 8, HBD 1, PSA 111.24, QED 0.34
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cncc(Oc5ccccc5)c4)ccc32)c1)C1CCCCC1
InChIKey: FCIOFEULPWIVRC-PUDHBBIYSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.74, ALogP 6.96, HBA 5, HBD 2, PSA 89.55, QED 0.21
Compound (SMILES): CCCNNC(=O)CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccc(-c5ccccc5)cn34)n2)cn1
InChIKey: AAFCJMADBSTNKY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 272.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 558.09, ALogP 5.64, HBA 9, HBD 3, PSA 114.06, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: RBPNLYXEFLJLIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 466.52, ALogP 2.04, HBA 6, HBD 1, PSA 133.44, QED 0.4
Compound (SMILES): O=C(Oc1ccc2oc(=O)ccc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIKey: JCVAXBHRQGIMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 324.25, ALogP 1.79, HBA 7, HBD 0, PSA 109.48, QED 0.24
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: PKQLAXVKQYUVLB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.94, ALogP 4.24, HBA 8, HBD 3, PSA 114.19, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: OXEJWVIYJQIWAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 470.48, ALogP 2.13, HBA 6, HBD 1, PSA 133.44, QED 0.41
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
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): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)cc1NS(C)(=O)=O
InChIKey: IHSDGGCWVUVGJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.54, ALogP 2.37, HBA 9, HBD 3, PSA 148.84, QED 0.3
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: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 857.88, ALogP 10.25, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): CNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: UYNOASONHKFIGV-JSOSNVBQSA-N
Target: GDNF family receptor alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60609
Assay: Inhibition of GFRalpha3 (unknown origin)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 587.68, ALogP 4.69, HBA 7, HBD 4, PSA 133.92, QED 0.18
Compound (SMILES): C[C@@H](O)C[C@H]1NC2Cc3ccc(O)c4c3[C@]35CCN1[C@]23CCC(=O)C5O4
InChIKey: KCFRCIJLXFWTJS-FOSKBQCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human KOR extracted from HEK293 cell membrane assessed as inhibition constant
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.42, ALogP 0.82, HBA 6, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cnn(CCCCCC(=O)Nc3ccccc3N)c2)ncc1F
InChIKey: NDKHMYBAMGWNKK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 922.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 506.56, ALogP 5.76, HBA 7, HBD 3, PSA 107.09, QED 0.18
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: DQRCRASLIYMBDI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 528.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 539.04, ALogP 4.54, HBA 10, HBD 4, PSA 150.01, QED 0.15
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)NO)c4)ncc3Cl)n2)CCOCC1
InChIKey: ODCJFPOGXDCLCK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 361.4 nM (pChEMBL 6.440000057220459)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 73.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 577.61, ALogP 5.46, HBA 6, HBD 3, PSA 102.49, QED 0.28
Compound (SMILES): COc1cc(-c2ccn3nc(NC(=O)NCCOc4ccccc4)cc3n2)cnc1OC
InChIKey: CEQQEYDMPHYABB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
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: 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 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 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 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 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 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 Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 295.34, ALogP 2.35, HBA 4, HBD 3, PSA 62.39, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccc3[nH]c(C(=O)O)cc3c2)cc(S(N)(=O)=O)c1
InChIKey: OQEUPVMMMXIAPO-UHFFFAOYSA-N
Target: 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 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 Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 382.92, ALogP 5.49, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CN1CCC([C@H]2CCCN(C(=O)Nc3ccc4c(c3)CNC4)C2)CC1
InChIKey: LVXUTRURYZTADP-KRWDZBQOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 342.49, 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: 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 = 11524 nM (pChEMBL 4.940000057220459)
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: 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 = 19942 nM (pChEMBL 4.699999809265137)
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 Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 314.78, 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 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 293.33, ALogP 1.79, HBA 3, HBD 3, PSA 70.23, QED 0.79