lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)c1
InChIKey: NJRNRNMLDWPYOT-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.87, ALogP 4.61, HBA 4, HBD 3, PSA 93.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2cn[nH]c12
InChIKey: NUNDPDNYDUMFHN-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 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 1 (strain Nauru/West Pac/1974) 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 = 49934 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(cc1Br)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: URHZIJMZNQZWBO-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.2, ALogP 3.32, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2[nH]ccc2c1
InChIKey: HPSOSXRYCXJEKK-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) 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 277.33, ALogP 3.02, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCS(=O)(=O)CC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: ZGALDORAQRGJNC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 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 1 (strain Nauru/West Pac/1974) 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 426.47, ALogP 2.76, HBA 5, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): CNC(=O)[C@H](Nc1cc(CN)cc(-c2nn[nH]n2)c1)c1cc(Cl)cc(C2CC2)c1
InChIKey: UFEZMARJERENDF-GOSISDBHSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.9, ALogP 2.76, HBA 6, HBD 4, PSA 121.61, QED 0.47
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: OVKAMOGUHWHSGI-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 1
UniProt: A0A0K0TQ28
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 1 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 1 (strain Nauru/West Pac/1974) 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 = 39867 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.41, ALogP 3.36, HBA 4, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(-n3nn[nH]c3=O)c2)c1)OCc1ccccc1
InChIKey: MNKBOBZEHCEHJC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) 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 = 10524 nM (pChEMBL 4.980000019073486)
Descriptors: MW 464.87, ALogP 3.61, HBA 7, HBD 3, PSA 131, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YEWZMNNOZHLTLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.74, ALogP 6.04, HBA 9, HBD 2, PSA 129.47, QED 0.2
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(-c3ccccc3)nc12
InChIKey: FUGJDAOFEMCRQU-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 = 8049 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.85, ALogP 3.93, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)c1
InChIKey: NJRNRNMLDWPYOT-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.87, ALogP 4.61, HBA 4, HBD 3, PSA 93.6, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2cn[nH]c12
InChIKey: NUNDPDNYDUMFHN-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) 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 = 37269 nM (pChEMBL 4.429999828338623)
Descriptors: MW 278.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(cc1Br)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: URHZIJMZNQZWBO-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.2, ALogP 3.32, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1ccc2[nH]ccc2c1
InChIKey: HPSOSXRYCXJEKK-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 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 4 (strain Philippines/H241/1956) 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 277.33, ALogP 3.02, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCS(=O)(=O)CC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: ZGALDORAQRGJNC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) 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 = 12762 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.47, ALogP 2.76, HBA 5, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: OVKAMOGUHWHSGI-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 3
UniProt: A0A0B5JFF1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 3 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 3 (strain Philippines/H87/1956) 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 = 8469 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.41, ALogP 3.36, HBA 4, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(-n3nn[nH]c3=O)c2)c1)OCc1ccccc1
InChIKey: MNKBOBZEHCEHJC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 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 4 (strain Philippines/H241/1956) 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 = 13947 nM (pChEMBL 4.860000133514404)
Descriptors: MW 464.87, ALogP 3.61, HBA 7, HBD 3, PSA 131, QED 0.4
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C(=O)NC)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: YEWZMNNOZHLTLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 618.74, ALogP 6.04, HBA 9, HBD 2, PSA 129.47, QED 0.2
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(-c3ccccc3)nc12
InChIKey: FUGJDAOFEMCRQU-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 = 6618 nM (pChEMBL 5.179999828338623)
Descriptors: MW 389.85, ALogP 3.93, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cccc2cn[nH]c12
InChIKey: NUNDPDNYDUMFHN-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 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 4 (strain Philippines/H241/1956) 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 = 44972 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.31, ALogP 2.42, HBA 3, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCS(=O)(=O)CC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: ZGALDORAQRGJNC-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 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 4 (strain Philippines/H241/1956) 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 = 49988 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.47, ALogP 2.76, HBA 5, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: OVKAMOGUHWHSGI-UHFFFAOYSA-N
Target: NS3 protease (SINGLE PROTEIN), dengue virus type 4
UniProt: A0A0K0TQ36
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 4 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 4 (strain Philippines/H241/1956) 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 = 29924 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.41, ALogP 3.36, HBA 4, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2cccc(-n3nn[nH]c3=O)c2)c1)OCc1ccccc1
InChIKey: MNKBOBZEHCEHJC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 32887 nM (pChEMBL 4.480000019073486)
Descriptors: MW 464.87, ALogP 3.61, HBA 7, HBD 3, PSA 131, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2nn(-c3ccccc3)nc12
InChIKey: FUGJDAOFEMCRQU-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Zika NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Zika virus (strain PRVABC59) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 389.85, ALogP 3.93, HBA 5, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCS(=O)(=O)CC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: ZGALDORAQRGJNC-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 426.47, ALogP 2.76, HBA 5, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: OVKAMOGUHWHSGI-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.41, ALogP 3.36, HBA 4, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCS(=O)(=O)CC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: ZGALDORAQRGJNC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.47, ALogP 2.76, HBA 5, HBD 3, PSA 103.95, QED 0.6
Compound (SMILES): O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
InChIKey: OVKAMOGUHWHSGI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.41, ALogP 3.36, HBA 4, HBD 3, PSA 79.04, QED 0.65
Compound (SMILES): Cc1c(OCCCN2CC[C@@H](C(=O)O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XYZPYOTUOMZULI-RUZDIDTESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 529.64, ALogP 4.73, HBA 7, HBD 3, PSA 108.06, QED 0.23
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3cc(F)ccc3F)c2CF)cc1OCc1cncc(C#N)c1
InChIKey: KWGWKLBIQTVPGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 574.6, ALogP 5.75, HBA 6, HBD 2, PSA 96.27, QED 0.2
Compound (SMILES): Cc1c(OCCCN2CCC(O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: VRPQROLOUHJVID-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.65, ALogP 4.78, HBA 7, HBD 3, PSA 90.99, QED 0.25
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CNCCO)c1
InChIKey: YAIBYGJCFSLZHU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 533.55, ALogP 5.94, HBA 6, HBD 2, PSA 87.4, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C(=O)NCCCCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1)C(C)(C)C
InChIKey: CGPMSCGCDRRRHS-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1073.33
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4cccc(F)c4)cc3o2)c1
InChIKey: WSDWWWMQADUPAY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.4, ALogP 4.38, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC#Cc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: USEHXUPBCSTAIO-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 983.25, ALogP 7.05, HBA 10, HBD 6, PSA 204.99, QED 0.05
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(C#N)c5)c4=O)CC[C@@H]32)C1
InChIKey: ARDAWWZTIFACRS-RJRMDUMZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 502.66, ALogP 4.49, HBA 7, HBD 1, PSA 100.91, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(C#N)c5)c4=O)CC[C@@H]32)C1
InChIKey: ARDAWWZTIFACRS-RJRMDUMZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.66, ALogP 4.49, HBA 7, HBD 1, PSA 100.91, QED 0.66
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C(=O)NCCCCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)cc1)C(C)(C)C
InChIKey: CGPMSCGCDRRRHS-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1073.33
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC#Cc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
InChIKey: USEHXUPBCSTAIO-RAUDMRIHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 983.25, ALogP 7.05, HBA 10, HBD 6, PSA 204.99, QED 0.05
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(C#N)c5)c4=O)CC[C@@H]32)C1
InChIKey: ARDAWWZTIFACRS-RJRMDUMZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 502.66, ALogP 4.49, HBA 7, HBD 1, PSA 100.91, QED 0.66
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(C#N)c5)c4=O)CC[C@@H]32)C1
InChIKey: ARDAWWZTIFACRS-RJRMDUMZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.66, ALogP 4.49, HBA 7, HBD 1, PSA 100.91, QED 0.66
Compound (SMILES): COc1cccc2[nH]nc(C3=CCCNC3)c12
InChIKey: OWAUQTRUMWLABY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 229.28, ALogP 1.95, HBA 3, HBD 2, PSA 49.94, QED 0.83
Compound (SMILES): NC(=O)Cc1c(C(=O)N2CCC(Oc3cccc(F)c3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LRAIQPCZFQOIQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 567.45, ALogP 5.7, HBA 5, HBD 1, PSA 90.45, QED 0.31
Compound (SMILES): COc1cc(C(=O)n2ccc3cccnc32)cc(OC)c1O
InChIKey: KGBCOMFCBMSVJV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 stably overexpressing in human HEK293 cells assessed as inhibition of 14C-uric acid uptake preincubated for 30 mins followed by substrate addition and measured after 15 mins using 14C-uric acid as substrate by liquid scintillation counting analysis
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 298.3, ALogP 2.45, HBA 6, HBD 1, PSA 73.58, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)CN(Cc2ccco2)Cc2c[nH]c3ccccc23)c1C
InChIKey: LVDYJPXFAHSPOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 387.48, ALogP 5.02, HBA 3, HBD 2, PSA 61.27, QED 0.47
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)no1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: IFLIKIGKUZNLHX-OIBJUYFYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.28, ALogP 3.52, HBA 4, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c(OC)n1
InChIKey: IOFGAKZQPXKRCF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.42, ALogP 2.58, HBA 9, HBD 1, PSA 108.35, QED 0.69
Compound (SMILES): O=C(NCc1cn2cc(CNCC3COC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: VYFDMVKMJYEILZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.46, ALogP 1.01, HBA 8, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): C=C(C)Cn1c(/C=C/c2ccc(C(C)C)cc2)nc2cc(NCCCN(CC)CC)c(F)cc2c1=O
InChIKey: UDCWPOLWNKACPY-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.67, ALogP 6.55, HBA 5, HBD 1, PSA 50.16, QED 0.23
Compound (SMILES): C=CCc1c(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c(c1O)O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: WMKPMYWSMDYVJC-IZTRPBQQSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 504.67, ALogP 6.7, HBA 5, HBD 4, PSA 90.15, QED 0.26
Compound (SMILES): Cc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccccc3c1)OCCCc1c(C(=O)[O-])n(C)c3c-2c(Cl)ccc13.[Na+]
InChIKey: SKRWGDTVBXIUNX-UHFFFAOYSA-M
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 654.24, ALogP 7.67, HBA 8, HBD 1, PSA 87.1, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5[C@@H]6COC[C@H]5C[C@H](O)C6)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: NSEFNIYZBRIBKB-HGFRQNNFSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 575.02, ALogP 3.67, HBA 10, HBD 3, PSA 113.77, QED 0.43
Compound (SMILES): CC1OCCC1SSC[C@@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Nc1nc2cc(O)c(O)cc2s1
InChIKey: KLEAIRVLSZAYNZ-YSTGTXGZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-AMC as substrate by fluorometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 613.67, ALogP 5.18, HBA 11, HBD 4, PSA 145.5, QED 0.19
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1CCC2
InChIKey: AXFUVKIJAUFLLV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate by spectrophotometric analysis
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 285.32, ALogP 3.18, HBA 4, HBD 2, PSA 81.32, QED 0.89
Compound (SMILES): O=C(NC1CCCC1)c1cnn(-c2cccc(O)c2)c1
InChIKey: NLZPISDVDMJGHJ-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.32, ALogP 2.25, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=N/NC(=O)c1cc(Cl)ccc1O
InChIKey: XZXSIVYGSBLVLS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) incubated for 15 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 350.16, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C(Cn1c(=S)[nH]c2ccccc21)Nc1ccccc1[N+](=O)[O-]
InChIKey: QHDNENNSZDUCOX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO using taurine as substrate assessed as reduction in substrate chlorination incubated for 30 mins by taurine-chloramine assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 328.35, ALogP 3.25, HBA 5, HBD 2, PSA 92.96, QED 0.44
Compound (SMILES): FC(F)(F)Oc1ccc2nc(N3CCNCC3)sc2c1
InChIKey: IFWQLRCODRPXKE-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as tonic block at 0.1 Hz by whole cell patch clamp assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 303.31, ALogP 2.6, HBA 5, HBD 1, PSA 37.39, QED 0.93
Compound (SMILES): CNCc1cccc(Nc2ncc3c(N)cc(-c4cnc5c(c4C)NCCO5)cc3n2)c1
InChIKey: WOVOUNUUSDZGNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.51, ALogP 3.85, HBA 8, HBD 4, PSA 110.01, QED 0.36
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)Cc4ccc(C(F)(F)F)c(F)c4)cc3)ncnc21
InChIKey: WIAYJYJAAXMOLH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.39, ALogP 5.1, HBA 5, HBD 1, PSA 69.04, QED 0.44
Compound (SMILES): O=c1[nH]c2c3c(sc2c(=O)n1O)CCC3
InChIKey: IJOSHLQCVXEGBP-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 224.24, ALogP 0.48, HBA 5, HBD 2, PSA 75.09, QED 0.64
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: IGLFDZNBKFZCQY-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.43, ALogP 3.21, HBA 6, HBD 0, PSA 89.19, QED 0.51
Compound (SMILES): CC(C)N(C(=O)Oc1ccc2c(CN(C)CCC3CCCCCC3)c[nH]c2c1)C(C)C
InChIKey: LAMQUJNDYPKKMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 86.23 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.63, ALogP 6.58, HBA 3, HBD 1, PSA 48.57, QED 0.48
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCS(=O)(=O)CC3)C2)c(C2CC2)c1
InChIKey: HZTYPNDZGVAMCZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.62, ALogP 4.73, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCON1CCN(C)CC1
InChIKey: OXIJKGCVPJOUEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 461.93, ALogP 3.73, HBA 8, HBD 1, PSA 71.98, QED 0.51
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2s1)c1ccccc1
InChIKey: JMQBCXUCMWDYMK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells coexpressing Galpha15 assessed as increase in fluorescence of [ca2+]i measured for 1.52 sec by FLIPR calcium assay
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 324.45, ALogP 3.93, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(NCc1cn2cc(Cl)ccc2n1)c1cccc2[nH]ncc12
InChIKey: TYAIQKQYCFOBOA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 325.76, ALogP 2.79, HBA 4, HBD 2, PSA 75.08, QED 0.61
Compound (SMILES): N#Cc1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)n2)c(F)c1
InChIKey: YFWAXONYEFFLET-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 539.57, ALogP 4.41, HBA 8, HBD 1, PSA 113.5, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1
InChIKey: CWGUPMGDGLCAJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.48, ALogP 4.51, HBA 7, HBD 3, PSA 101.06, QED 0.44
Compound (SMILES): CC(=O)N1CCc2c(sc(N)c2C#N)C1
InChIKey: ONWFDBVICXATKK-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 380000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 221.28, ALogP 1.11, HBA 4, HBD 1, PSA 70.12, QED 0.71
Compound (SMILES): COc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
InChIKey: VLODLHKKDGGSJO-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 432.38, ALogP 1.8, HBA 7, HBD 0, PSA 94.09, QED 0.68
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)cc5)cn4)CC3)c2c1
InChIKey: BQJZWSROVWLUTG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 479.59, ALogP 3.74, HBA 6, HBD 2, PSA 114.93, QED 0.37
Compound (SMILES): c1ccc(Cn2cc(Cn3ccnc3)c3ccccc32)cc1
InChIKey: KTQMVAFITXRSCK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 99.31 nM (pChEMBL 7)
Descriptors: MW 287.37, ALogP 3.93, HBA 3, HBD 0, PSA 22.75, QED 0.56
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
InChIKey: MWHIDSZICJNFIK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517, ALogP 6.26, HBA 5, HBD 2, PSA 74.51, QED 0.23
Compound (SMILES): Cn1ncc(Br)c1-c1ccc2c(c1)CN([C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)C2=O
InChIKey: VTNIIXVMHCERNH-HRAATJIYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.35, ALogP 4.23, HBA 4, HBD 1, PSA 50.16, QED 0.6