lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 26162 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-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 = 37726 nM (pChEMBL 4.420000076293945)
Descriptors: MW 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1)OCc1ccccc1
InChIKey: KFKAFUTTZFLTOK-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 = 48421 nM (pChEMBL 4.320000171661377)
Descriptors: MW 421.88, ALogP 4.94, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Enamine biological services, Bienta Ltd.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.kqdg32m87v25/v1
Measurement: IC50 = 9379 nM (pChEMBL 5.03000020980835)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
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: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Fgr (unknown origin)
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 49803 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-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 = 56473 nM (pChEMBL 4.25)
Descriptors: MW 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc(C(=O)Nc2ccc3c(c2)CNC3)c1)OCc1ccccc1
InChIKey: KFKAFUTTZFLTOK-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 = 25235 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.88, ALogP 4.94, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 4105 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
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: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (unknown origin)
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of DRAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): COCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: CSVMRTYTLIJYKZ-OAQYLSRUSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.92, ALogP 3.74, HBA 4, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-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 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 = 35780 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K (unknown origin)
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): COCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: CSVMRTYTLIJYKZ-OAQYLSRUSA-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 = 7862 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.92, ALogP 3.74, HBA 4, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-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 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
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: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurorA (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): COCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: CSVMRTYTLIJYKZ-OAQYLSRUSA-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 399.92, ALogP 3.74, HBA 4, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-N
Target: 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 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
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: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.5, ALogP 3.1, HBA 6, HBD 4, PSA 131.49, QED 0.37
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): COCCNC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: CSVMRTYTLIJYKZ-OAQYLSRUSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.92, ALogP 3.74, HBA 4, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-N
Target: 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 = 23817 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): O=C(NC1CCOCC1)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: PUKQDZDSPDEBLC-HSZRJFAPSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.96, ALogP 4.27, HBA 4, HBD 3, PSA 62.39, QED 0.65
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)cc1
InChIKey: NBGFLVXOCJHUCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 501.98, ALogP 4.08, HBA 9, HBD 3, PSA 114.06, QED 0.21
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]ncc12
InChIKey: GVVOHEDOQMGYIG-LJQANCHMSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 383.88, ALogP 3.5, HBA 4, HBD 4, PSA 81.84, QED 0.54
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 2207 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 4384 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): O=C(NCC(F)F)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc(C2CC2)c1
InChIKey: ZBDKUHJVDDPOHR-HXUWFJFHSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.88, ALogP 4.36, HBA 3, HBD 3, PSA 53.16, QED 0.64
Compound (SMILES): CC(C)NC(=O)[C@H](Nc1ccc2c(c1)CNC2)c1cc(Cl)cc2[nH]c(-c3ccccc3)nc12
InChIKey: NXAMBTBBWHMYHI-XMMPIXPASA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.98, ALogP 5.16, HBA 4, HBD 4, PSA 81.84, QED 0.32
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Measurement of the ATPase catalytic activity using the ADP-Glo detection (SMARCA2)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE9A)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: HTRF (MCL1)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Enzymatic assay (hHSD17B13)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: HTRF (MCL1)
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): Cc1cc(C(=O)N2CCN(C3CN(C(=O)c4ccc(-c5ccccc5)cc4)C3)CC2)no1
InChIKey: CVQBGUIOFAMIJK-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Fluorometric Assay (Inhibition of 4MU-B cleavage)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.93, HBA 5, HBD 0, PSA 69.89, QED 0.64
Compound (SMILES): CCCNc1ccc2ncc(-c3ccncc3)n2n1
InChIKey: XTMROGQLIVGYKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 253.31, ALogP 2.61, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC(C)C(NC(=O)c1cccs1)C(=O)Nc1nccs1
InChIKey: DHBZIZPTHFPYRA-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of FAM-labeled NRLLLTG binding from HspA5 (unknown origin) in presence of ATP by FP assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.42, ALogP 2.6, HBA 5, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(OC)c3F)s2)c1=O
InChIKey: TVCKWZATGBVYEN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Enzymatic assay (hHSD17B13)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.19, HBA 8, HBD 0, PSA 79.01, QED 0.66
Compound (SMILES): CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-CYBMUJFWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE9A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: APLVGTKXOIMODQ-IBGZPJMESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Measurement of the ATPase catalytic activity using the ADP-Glo detection (SMARCA2)
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 528.62, ALogP 2.2, HBA 10, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Measurement of the ATPase catalytic activity using the ADP-Glo detection (SMARCA4)
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE2A)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Caspase Glo MOLP-8 assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Cellular hHSD17B13 assay (HEK cells)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75
Compound (SMILES): COCCOCCn1nc2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3c(F)c(Cl)ccc13)CCc1cc(nn1C)CSC2
InChIKey: VURAYLSMFLQNMM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Caspase Glo MOLP-8 assay
Measurement: AC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 794.78, ALogP 8.82, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): Cc1cc(C(=O)N2CCN(C3CN(C(=O)c4ccc(-c5ccccc5)cc4)C3)CC2)no1
InChIKey: CVQBGUIOFAMIJK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: GPCRScan assay: inhibition of D5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.93, HBA 5, HBD 0, PSA 69.89, QED 0.64
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(OC)c3F)s2)c1=O
InChIKey: TVCKWZATGBVYEN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Cellular hHSD17B13 assay (HEK cells)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.19, HBA 8, HBD 0, PSA 79.01, QED 0.66
Compound (SMILES): CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-CYBMUJFWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Mus musculus
UniProt: O70628
Assay: Cellular PDE9A assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: APLVGTKXOIMODQ-IBGZPJMESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Measurement of the ATPase catalytic activity using the ADP-Glo detection (SMARCA4)
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.62, ALogP 2.2, HBA 10, HBD 2, PSA 137.21, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
InChIKey: DMEDHHKXKVEBDF-HNNXBMFYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Luciferase reporter assay: SMARCA2 transcriptional activity in a SMARCA4-mutant cell line
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 486.56, ALogP 3.18, HBA 9, HBD 2, PSA 130.52, QED 0.41
Compound (SMILES): CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
InChIKey: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: 3H-cAMP and 3H-cGMP Scintillation Proximity Assay (PDE3B)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.61, HBA 4, HBD 2, PSA 71.92, QED 0.9
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: LUVOYGUFQRWXGQ-UHFFFAOYSA-N
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 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 760.33, ALogP 8.16, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: XKDHFIPNTTUSIA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Enzymatic assay (mHSD17B13)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 380.38, ALogP 1.89, HBA 8, HBD 1, PSA 90.01, QED 0.75