lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCC([C@H](NC(=O)OCc2ccccc2)C(=O)Nc2cccc(CN)c2)CC1
InChIKey: QRFVWCLMDCZSPU-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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.53, ALogP 2.64, HBA 5, HBD 3, PSA 113.76, QED 0.61
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)C[C@H](O)C3)c1)OCc1ccccc1
InChIKey: XRXFPNGCOCTBLU-JOCHJYFZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.9, ALogP 4.8, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): C[C@@H](C(=O)Nc1cccc(CN)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: HXZLCBFAKFAAKT-QGZVFWFLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 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 = 7983 nM (pChEMBL 5.099999904632568)
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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 22880 nM (pChEMBL 4.639999866485596)
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: 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 = 18085 nM (pChEMBL 4.739999771118164)
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: 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 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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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: 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 340.47, ALogP 2.87, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): c1cc(CN2CCC(c3c[nH]c4ncccc34)CC2)c2[nH]ccc2c1
InChIKey: QXVKKQXIZDYIOF-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 330.44, ALogP 4.42, HBA 2, HBD 2, PSA 47.71, QED 0.58
Compound (SMILES): NC[C@H]1CCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: FZBYNQRSWCGNSB-NOZRDPDXSA-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 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: 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 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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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: 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 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 Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K 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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing epidermal growth factor receptor (EGFR) kinase and an MET kinase was measured for compound 1 obtained in the above Example, and the results are shown in Table 1 below. The kinase inhibitory activity was measured by the following method:1. Each kinase was incubated with 8 mM MOPS (pH 7.0), 0.2 mM EDTA, 250 μM KKKGQEEEYVFIE (SEQ ID NO: 1), 1 mM sodium orthovanadate, 5 mM sodium-6-glycerophosphate, 10 mM magnesium acetate, and [η-33P]-ATP.2. The compound to be evaluated (DMSO solution) and Mg/ATP were added to proceed the reaction.3. After about 40 minutes at room temperature, the reaction was stopped by the addition of 10 μL of 0.5% phosphoric acid.4. 10 μL of 0.5% reaction solution was spotted onto a P30 filtermat.5. Washed 4 times for about 4 minutes in 0.425% phosphoric acid. Washed once in methanol, and then dried and analyzed by scintillation counting to measure IC50 value.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.32, ALogP 1.38, HBA 7, HBD 1, PSA 121.51, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCCC(N2C(=O)c3cccc(N)c3C2=O)C1
InChIKey: ZILSDYSURRCCMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DTG from 5HT2A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.37, ALogP 0.29, HBA 5, HBD 1, PSA 100.78, QED 0.62
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(Oc2cnc(Nc3ccccc3)nc2)c1)C1CCCCC1
InChIKey: YWZNHOQLEWTPGW-RUZDIDTESA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.05, ALogP 4.72, HBA 7, HBD 1, PSA 96.02, QED 0.43
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: JJRBPFAWPKXWNE-OMBCEYFDSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 718.94, ALogP 8.2, HBA 6, HBD 2, PSA 103.97, QED 0.16
Compound (SMILES): CCN(c1cc(-c2cccc([C@H]3C[C@@H]3N(C(=O)OC(C)(C)C)C3CCOCC3)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HNOIAVWFBDRBNZ-UXMGRTHOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 712.93, ALogP 7.17, HBA 7, HBD 2, PSA 113.2, QED 0.23
Compound (SMILES): COc1cc2c(c(O)c1OC)[C@@]13CC[C@H](O)C[C@@H]1N(CC3)C2O
InChIKey: VAZOZOQEUVYHBV-GGTDUDPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition measured after 2 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.37, ALogP 1.27, HBA 6, HBD 3, PSA 82.39, QED 0.76
Compound (SMILES): N#Cc1cc2c(c(-c3ccc(C(=O)O)c(O)c3)c1)OCC2
InChIKey: WZNKNNAXHWUUNN-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.27, ALogP 2.56, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2Cl)CC1
InChIKey: OVOJGOCNXIQLBB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 525.01, ALogP 3.96, HBA 6, HBD 2, PSA 112.7, QED 0.36
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 571.05, ALogP 5.2, HBA 8, HBD 1, PSA 111.24, QED 0.33
Compound (SMILES): O=C(O)[C@@H]1[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn21
InChIKey: WKAPFHFZEZLTLU-KUXCXQDQSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of GUSbeta (unknown origin)
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 514.58, ALogP 4.12, HBA 7, HBD 3, PSA 114.04, QED 0.29
Compound (SMILES): CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
InChIKey: JUQMLSGOTNKJKI-ZRUFSTJUSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Inhibition of MBP-tagged PP1 (16 to 330 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using pNPP as substrate incubated for 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.31, ALogP -0.36, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): CNC(=O)Cc1cccc(O[C@H]2CCc3cc(-c4cnc(Nc5ccccc5)nc4)ccc32)c1
InChIKey: XNHUKVJMOUHYLD-SANMLTNESA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.54, ALogP 5.24, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(-n3nc(CC#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIKey: NZWODHZZYHEPCB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at full length GST-tagged human THR-beta LBD incubated for 1 hr in presence of fluorescein labeled SRC2-2 peptide by Lanthascreen TR-FRET assay
Measurement: EC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.25, ALogP 2.29, HBA 8, HBD 2, PSA 146.52, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCCOc1cccc(-c2ccccc2)c1.Cl
InChIKey: GVCIYHDZZZNFKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 9.71 nM (pChEMBL 8.010000228881836)
Descriptors: MW 378.48, ALogP 4.11, HBA 6, HBD 2, PSA 96.28, QED 0.54
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: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin) using myelin basic protein as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 366.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 563.58, ALogP 5.07, HBA 6, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2occ(C(F)(F)F)c2c1
InChIKey: WGWAXTKFKUMRKZ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 = 1652 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.25, ALogP 4.39, HBA 4, HBD 2, PSA 94.46, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1cccc(-c2ccccc2)c1.Cl
InChIKey: SMGCARPBKJBVPQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 9.51 nM (pChEMBL 8.020000457763672)
Descriptors: MW 364.45, ALogP 3.72, HBA 6, HBD 2, PSA 96.28, QED 0.59
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: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant full-length human GST-tagged Wee1 expressed in insect cells using KIGEGTYGVVYKG as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): Cc1ccccc1C1(C(=O)NC(Cc2cn(-c3ccc(-c4ccc(C#N)cc4)cc3)nn2)C(=O)NC2CC(O)C2)CC1
InChIKey: KRGJQWGEXXUEAO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 560.66, ALogP 3.51, HBA 7, HBD 3, PSA 132.93, QED 0.29
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Binding affinity to human Cathepsin K 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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (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): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)SC[C@H]2CC[C@@H](CN3CCOCC3)CC2)cc1
InChIKey: CLXVPFKDBLSVPK-WRZLIUBLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) assessed as dissociation constant at 20 uM by ITC analysis
Measurement: Kd = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 729.98, ALogP 4.33, HBA 9, HBD 3, PSA 124.1, QED 0.28
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCCC[C@H]2Cc2ccccc2)[nH]1
InChIKey: FNNGURVIOIZXRF-IBGZPJMESA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to Vps34 (unknown origin) assessed as inhibition constant
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.Cl
InChIKey: MSMKCZOAFOGBFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21(DE3) pLysS cells assessed as inhibition constant using DHF as substrate measured for 80 sec in presence of NADPH
Measurement: Ki = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 408.46, ALogP 3.42, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C(C)(C)c1ccccc1
InChIKey: YVSJBDBSWOGXCW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 492.58, ALogP 3.56, HBA 6, HBD 2, PSA 112.7, QED 0.39
Compound (SMILES): N#CC1(CNc2cccc(-c3cc(Nc4cnn(Cc5ccc(C(=O)NO)cc5)c4)ncc3Cl)n2)CCOCC1
InChIKey: NBTIJTDAEXPUCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 559.03, ALogP 4.64, HBA 10, HBD 4, PSA 150.01, QED 0.17
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CC3CC3[C@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-NKELODKYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to Vps34 (unknown origin) assessed as inhibition constant
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(OC3CCCCC3)n2)cn1)NO
InChIKey: DPYUNJLQFPTQBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 945.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.92, ALogP 3.85, HBA 8, HBD 3, PSA 114.19, QED 0.3
Compound (SMILES): COC(=O)C(CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIKey: NXYMWJJGFJSJIY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 = 25480 nM (pChEMBL 4.590000152587891)
Descriptors: MW 470.88, ALogP 4.48, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc(F)c2)CC(c2ccc(C(F)(F)F)cc2)N(c2cccc(F)c2)C1c1ccc(C(F)(F)F)cc1
InChIKey: XMBNNLGYDINVQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 646.58, ALogP 9.62, HBA 4, HBD 1, PSA 41.57, QED 0.16
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCCN1CCCCC1
InChIKey: NQDRCRWUXQKOKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 595.74, ALogP 5.46, HBA 8, HBD 1, PSA 90.62, QED 0.16
Compound (SMILES): O=C(NC1CCNCC1)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1-c1cccc(F)c1
InChIKey: KEDXCWCMWDUDDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 68610 nM (pChEMBL 4.159999847412109)
Descriptors: MW 461.95, ALogP 3.67, HBA 5, HBD 2, PSA 80.2, QED 0.61
Compound (SMILES): COc1ncc(-c2ccn3nc(NC(=O)NCCOc4cccnc4)cc3c2)nc1OC
InChIKey: MLJITFJDGPXSHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 435.44, ALogP 2.4, HBA 9, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1.Cl
InChIKey: YGTOCGQUFMZRGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane assessed as inhibition of [3H]-OH-DPAT binding to 5-HT1A by measuring inhibition constant at 1 uM incubated for 1 hrs by microbeta2 reader
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1704 nM (pChEMBL 5.769999980926514)
Descriptors: MW 543.99, ALogP 5.66, HBA 8, HBD 4, PSA 116.99, QED 0.14
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCc4ccccc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: LVVKVYBZDYGWCS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 544.66, ALogP 5.82, HBA 6, HBD 1, PSA 78.15, QED 0.17
Compound (SMILES): CNC(=O)[C@H](NC(=O)Cc1cccc(O[C@H]2CCc3ccccc32)c1)C1CCCCC1
InChIKey: WIBNIRBRCLBDLL-UKILVPOCSA-N
Target: GDNF family receptor alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00451
Assay: Inhibition of GFRalpha2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 4.11, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccsc2c1
InChIKey: XJNKNUHNVILYCY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: URAT1 (Urate Anion Transporter) Inhibition Activity Assay: a. Construction of a Cell Line Stably Expressing hURAT1hURAT1 plasmid was transfected into HEK293T cell, and a cell line stably expressing hURAT1 was obtained by using G418 (Geneticin) for screening.b. Uric Acid Absorption InhibitionThe cell line stably expressing hURAT1 obtained through the above steps was seeded into a 96 well plate. After being incubated for at least 12 h, the medium was removed, and then cells were washed with (Cl−)-free HBSS buffer. The compound was diluted 4-fold with a buffer to give a series of concentrations of compound solutions from 200 μM to 0.8 nM. 5 μL of resulting compound solution and 45 μL of butter containing [8-14C] uric acid were mixed uniformly, and then the resulting mixed solution was added to the 96 well plate containing the cell line stably expressing hURAT1 (i.e. the final concentration of compound is range from 20 μM to 0.08 nM). At the same time, a buffer well (the cell line stably expressing hURAT1, without drug) and a negative well (HEK293T cell, without drug) were set up. After incubated at 37° C. for 5 min, the buffer was removed, and the cells were washed with buffer. 50 μL of lysis buffer (100 mM NaOH) was added to each well to lyse cells, and the well was shook at 600 rpm for 10 min, centrifuged at 1000 rpm for 5 min, and then 45 μL of supernatant was pipetted to an Isoplate-96 microplate. To each well was added 150 μL of Ultima Gold XR, and the microplate was shook at 600 rpm for 10 min. MicroBeta Trilux scintillation/luminescent counter (PerkinElmer) was used to count, remaining amount of [8-14C] uric acid was read. Absorption inhibition ratio of the compound against [8-14C] uric acid was calculated by the following formula, and IC50 values were then calculated by software XLfit.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 295.32, ALogP 3.84, HBA 4, HBD 2, PSA 81.32, QED 0.75
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 524, ALogP 5.55, HBA 8, HBD 4, PSA 116.99, QED 0.11
Compound (SMILES): Cc1cc(-c2cnn3c2C(=O)N(c2ccc(Cl)c(Cl)c2)C[C@@H]3C)cc(C)n1
InChIKey: PVWNOBZPFCRILP-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.3, ALogP 5.09, HBA 4, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccccc2F)CC1
InChIKey: HXMAGTHPIKFVSL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.56, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)CCc1ccccc1)c1cccc(Cl)c1
InChIKey: YGZIROOAPCDANN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human LDH-B incubated for 10 mins in presence of NADPH by fluorescence based reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.8, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: KPBUUXNMVBXRTI-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 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 591.64, ALogP 5.85, HBA 6, HBD 3, PSA 102.49, QED 0.26
Compound (SMILES): O=S(=O)(c1cccc(N2CCNCC2)c1)n1cccc1-c1cccc(F)c1
InChIKey: SWJLWIJZJNINRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor extracted from HEK293 cell membrane by microbeta plate reader analysis
Measurement: Ki = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 385.46, ALogP 2.94, HBA 5, HBD 1, PSA 54.34, QED 0.75
Compound (SMILES): CNC(=O)C(Cc1cn(-c2ccc(-c3ccc(C#N)cc3)cc2)nn1)NC(=O)C1(c2ccc(F)cc2)CC1
InChIKey: FQOPUEAWEZCQBF-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of His-tagged PIN1 (unknown origin) TAMRA labelled Bth-D-pThr-Pip-L-2Nal as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 17240 nM (pChEMBL 4.760000228881836)
Descriptors: MW 508.56, ALogP 3.45, HBA 6, HBD 2, PSA 112.7, QED 0.38
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 557.7 nM (pChEMBL 6.25)
Descriptors: MW 614.15, ALogP 5.55, HBA 10, HBD 4, PSA 141.81, QED 0.11
Compound (SMILES): CC(C)O[C@H]1[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn2[C@@H]1C(=O)O
InChIKey: SZRSJGCHFTYPPL-WBADGQHESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of GUSbeta (unknown origin)
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 452.51, ALogP 3.29, HBA 7, HBD 3, PSA 114.04, QED 0.48
Compound (SMILES): COc1cccc(OC[C@@H]2CCCN2Cc2cccc3ccccc23)c1
InChIKey: WJONCSHOSXSCLM-FQEVSTJZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE assessed as residual enzyme activity using butyrylthiocholine iodide as substrate by Ellman's colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PI3:PS as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.4, ALogP 2.27, HBA 9, HBD 1, PSA 105.38, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(F)cc2)CC(c2cccc(F)c2)N(c2ccc(F)cc2)C1c1cccc(F)c1
InChIKey: ADOPCGOHJLZEFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BchE (unknown origin)
Measurement: IC50 = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 546.56, ALogP 7.87, HBA 4, HBD 1, PSA 41.57, QED 0.19
Compound (SMILES): O=C(Nc1ccc(-c2cncs2)nc1)c1cc(C(=O)c2ccccc2C(F)(F)F)c[nH]1
InChIKey: ZXWNTWYVQBQGSL-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 442.42, ALogP 5.04, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): COc1cccc(-c2cc(N3CC4CC(C3)c3ccccc34)nc(N)n2)c1
InChIKey: ZHVQTCONFCXPMY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in HEK293 cells at -120 mv holding potential measured after 5 mins by whole cell voltage clamp electrophysiological analysis
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 358.45, ALogP 3.83, HBA 5, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): COc1cc(C2=C(c3cn(CCCn4cncc4C)c4ccccc34)C(=O)NC2=O)ccc1OCCCN1CCOCC1
InChIKey: JYVYUZTXCMHSJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 583.69, ALogP 3.91, HBA 9, HBD 1, PSA 99.85, QED 0.2
Compound (SMILES): CCN(c1cc(-c2ccc([C@@H]3C[C@H]3N(CC3CC3)C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NROORSXBSQBXTA-PIZIKKFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of recombinant EZH2 (unknown origin) using SAM and H3 peptide as substrate incubated for 60 mins by MTase-Glo reagent analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 682.91, ALogP 7.41, HBA 6, HBD 2, PSA 103.97, QED 0.22
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
InChIKey: CFZHPCJYZCWYEK-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 578.6, ALogP 5.93, HBA 6, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCN(c5ccccc5)CC4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: NQIUOQYDQHSBHU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 642.8, ALogP 5.78, HBA 8, HBD 1, PSA 84.63, QED 0.13
Compound (SMILES): CC(C)COc1ccc(-c2cccc(O)c2C(=O)O)cc1C#N
InChIKey: VEXRCWFVTQCCOC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) by absorbance based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 3.66, HBA 4, HBD 2, PSA 90.55, QED 0.88
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(C(=O)N(C)C)n3C(=O)OC(C)(C)C)c(Cl)c1
InChIKey: FSBZLMWCSXRVNQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURORA-A (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 485.97, ALogP 4.62, HBA 7, HBD 1, PSA 96.77, 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) pre-incubated for 30 mins followed by addition FAM-peptide further incubated for 20 mins by fluorescence polarization-based binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.42, ALogP 9.74, HBA 7, HBD 2, PSA 97.96, QED 0.09
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4cnn(C)c4)cc3Cl)cc2[nH]1
InChIKey: SMYIRTWZKCFRRG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURORA-A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.87, ALogP 4.06, HBA 5, HBD 2, PSA 78.84, QED 0.55
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivator peptide incubated for 1 hr by coactivator recruitment based TR-FRET assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to 6-His-tagged human Aurora A (126 to 390 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.88, ALogP 3.33, HBA 3, HBD 2, PSA 82.27, QED 0.72