lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(N)nc(COC[C@H]2C[C@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-PBHICJAKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 6927 nM (pChEMBL 5.159999847412109)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COC[C@@H]2C[C@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-YOEHRIQHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 2356 nM (pChEMBL 5.630000114440918)
Descriptors: MW 357.46, ALogP 1.72, HBA 7, HBD 3, PSA 108.31, QED 0.69
Compound (SMILES): Cc1cc(N)nc(COCCOC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: KUDSSHPWPXPCSX-QFBILLFUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 6248 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.51, ALogP 1.74, HBA 8, HBD 3, PSA 117.54, QED 0.52
Compound (SMILES): Cc1cc(N)nc(COCCOC[C@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: KUDSSHPWPXPCSX-VQIMIIECSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex measured up to 180 seconds by hemoglobin capture assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.51, ALogP 1.74, HBA 8, HBD 3, PSA 117.54, QED 0.52
Compound (SMILES): Cc1cc(N)nc(CO[C@H]2CN[C@H](COCCOCc3cccc(F)c3)C2)c1
InChIKey: HBLUENCDTVSVQJ-AZUAARDMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 7963 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.47, ALogP 2.59, HBA 6, HBD 2, PSA 78.63, QED 0.61
Compound (SMILES): Cc1cc(N)nc(CO[C@H]2CN[C@@H](COCCOCc3cccc(F)c3)C2)c1
InChIKey: HBLUENCDTVSVQJ-UYAOXDASSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition Assay: NOS inhibition assays of representative compounds 1-21 were undertaken, and the results are summarized in Table 1, below. All NOS isoforms were expressed and purified as described in U.S. Pat. No. 7,470,790 and the literature references cited therein, each of which is incorporated herein by reference in its entirety. Nitric oxide formation from NOS was monitored using literature techniques. Again, reference is made to the aforementioned '790 patent and the references cited therein. (See, e.g., Hevel, J. M.; Marietta, M. A. Nitric Oxide Synthase Assays. Methods Enzymol. 1994, 133, 250-258).
Measurement: Ki = 11726 nM (pChEMBL 4.929999828338623)
Descriptors: MW 389.47, ALogP 2.59, HBA 6, HBD 2, PSA 78.63, QED 0.61
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1
InChIKey: GWTAOAWWDHYJKW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 582.58, ALogP 7.49, HBA 4, HBD 3, PSA 103.95, QED 0.18
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cccc12
InChIKey: CIUJFUBCFGKNHD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.41, ALogP 6.15, HBA 3, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc12
InChIKey: IWNXEUPHZRHHNK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)cccc12
InChIKey: WEPHZYIMARBFLD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)cccc12
InChIKey: PPOHTLIVXPSOLN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4F)cc3)cccc12
InChIKey: IKUITEPQCFCQBL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cccc12
InChIKey: WEHLCQBCEXVDFL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.86, ALogP 6.8, HBA 3, HBD 3, PSA 80.04, QED 0.32
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cccc12
InChIKey: ZKOPOIXNUXDXMS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.86, ALogP 6.8, HBA 3, HBD 3, PSA 80.04, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1
InChIKey: SLRYMOUSQMDJPH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 5.41, HBA 5, HBD 3, PSA 106.07, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(-c3c[nH]c4ncc(-c5ccccc5)cc34)c2)c1
InChIKey: OXFFBLXVJFWLLK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 418.5, ALogP 6.85, HBA 2, HBD 3, PSA 69.81, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc([N+](=O)[O-])c1
InChIKey: CUQNUTWHEMOZGU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.47, ALogP 6.45, HBA 4, HBD 3, PSA 112.95, QED 0.21
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: AMXYLFXYHCZHEV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.47, ALogP 7.56, HBA 2, HBD 3, PSA 69.81, QED 0.25
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(-c3c[nH]c4ncc(-c5ccccc5)cc34)c2)c1
InChIKey: DCKXDFIWMOCNBS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.5, ALogP 6.55, HBA 3, HBD 3, PSA 79.04, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccc(-c3c[nH]c4ncc(-c5ccccc5)cc34)c2)c1
InChIKey: PUXQYEIQXOQBTI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.51, ALogP 6.74, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: XHFYVNWXSOUNAK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.46, ALogP 7.7, HBA 2, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)NC1CCCC1
InChIKey: WEUBRKIFFZSMJY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.49, ALogP 5.96, HBA 2, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: HQPGNAQSHLIGDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.45, ALogP 7.09, HBA 3, HBD 3, PSA 82.7, QED 0.23
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
InChIKey: VNKUEEYDAKRQLH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.49, ALogP 6.8, HBA 3, HBD 4, PSA 112.9, QED 0.19
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
InChIKey: PVTFULWPKJRLFF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.55, ALogP 7.1, HBA 4, HBD 3, PSA 103.95, QED 0.2
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
InChIKey: QQTPMHCXBYRWFQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.48, ALogP 7.28, HBA 3, HBD 4, PSA 95.83, QED 0.15
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1
InChIKey: QFAPOWQTBPKCIL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.48, ALogP 7.28, HBA 3, HBD 4, PSA 95.83, QED 0.15
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: JSDJGQNZDVHBTJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.43, ALogP 6.42, HBA 3, HBD 4, PSA 98.49, QED 0.22
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: STOIQAGAYIQTEP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)c12
InChIKey: BASRWXZKOTYWGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4F)cc3)c12
InChIKey: FFELVARLIOWSSQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIKey: CNGLULHYIHCZMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.8, ALogP 5.79, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: WENIFNSHNVTKCT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 373.42, ALogP 4.68, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: MIHYJIQBKUKKMZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.81, ALogP 4.77, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)no1
InChIKey: SCAQPCRSYNOLDB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.42, ALogP 4.4, HBA 7, HBD 3, PSA 132.1, QED 0.47
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(-c2ccccc2)cc1
InChIKey: JPLQAIOVMZDOCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.73, ALogP 6.74, HBA 4, HBD 1, PSA 66.48, QED 0.22
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CNCc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: NUGSWBVVQAMLIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 490.55, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CCCN(CCc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: FATVRKBOUMMQKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.63, ALogP 6.14, HBA 4, HBD 1, PSA 66.48, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(NCCc3ccc(C(F)(F)F)cc3)c(Cl)c2)cc1
InChIKey: WIKIALYFPNHYJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.99, ALogP 5.99, HBA 4, HBD 2, PSA 75.27, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: RRIHUBCIXULAKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.57, ALogP 5.88, HBA 4, HBD 1, PSA 68.17, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(Cl)cc3)c2)cc1
InChIKey: WVACOXRLCYETEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.02, ALogP 5.51, HBA 4, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(C#N)cc3)c2)cc1
InChIKey: PGAQNWMPGDENLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.58, ALogP 4.73, HBA 5, HBD 1, PSA 91.96, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(OC(C)C)cc3)c2)cc1
InChIKey: GIZAAIBWOAGCID-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.65, ALogP 5.65, HBA 5, HBD 1, PSA 77.4, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(Cl)cc3Cl)c2)cc1
InChIKey: WIBNEZIGZFNPGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.46, ALogP 6.17, HBA 4, HBD 1, PSA 68.17, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)CC(O)C(=O)O
InChIKey: LBWFXVZLPYTWQI-HBPAQXCTSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-tagged recombinant human VEGFR2 expressed in Sf9 cells by radiometric assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(Cl)c(Cl)c3)c2)cc1
InChIKey: PWFVKCKILCPBTI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.46, ALogP 6.17, HBA 4, HBD 1, PSA 68.17, QED 0.31
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: PWRYHBNVYOIZJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 464.63, ALogP 5.07, HBA 4, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): CCCN(Cc1ccc(C)cc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: MHRZSXZCLRRDDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.66, ALogP 5.38, HBA 4, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): CCCN(Cc1ccc(CC)cc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: GZKJMGLFTSAXIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.69, ALogP 5.64, HBA 4, HBD 1, PSA 66.48, QED 0.36
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(C(C)(C)C)cc1
InChIKey: QDGJGZABKMERAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.74, ALogP 6.37, HBA 4, HBD 1, PSA 66.48, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIKey: VQUKELFGZIHDQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.63, ALogP 6.09, HBA 4, HBD 1, PSA 66.48, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(OC2CCCC2)cc1
InChIKey: IMVYQCSGVSLZOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.75, ALogP 6.4, HBA 5, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-WIYYLYMNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay in presence of 50% human plasma
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-RXVVDRJESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC(C)(C)CN)c4n3)cnc2c1
InChIKey: OEQLYHXNGSLNQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.51, ALogP 3.94, HBA 7, HBD 1, PSA 83.9, QED 0.41
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
InChIKey: RROPCZKHYUPTGO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C)CC5)c4n3)cnc2c1
InChIKey: XZMAHDRRCQRMHC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.52, ALogP 4.05, HBA 7, HBD 0, PSA 61.12, QED 0.41
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5CCNCC5)c4n3)cnc2c1
InChIKey: GQNJNGOQHBAXOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.52, ALogP 3.95, HBA 7, HBD 1, PSA 69.91, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)cnc2c1
InChIKey: OUJDQQBZGPBOKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.51, ALogP 4.05, HBA 7, HBD 1, PSA 69.91, QED 0.41
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCCNC5)c4n3)cnc2c1
InChIKey: TXAFYFWHBVJGHQ-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCCNC5)c4n3)cnc2c1
InChIKey: TXAFYFWHBVJGHQ-LJQANCHMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5O)c4n3)cnc2c1
InChIKey: LJSSJGXMPSLSIR-NHCUHLMSSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.5, ALogP 2.68, HBA 8, HBD 2, PSA 90.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5O)c4n3)cnc2c1
InChIKey: LJSSJGXMPSLSIR-LEWJYISDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.5, ALogP 2.68, HBA 8, HBD 2, PSA 90.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CC[C@H](N)CC5)c4n3)cnc2c1
InChIKey: QQQWALLKBNQXFJ-WGSAOQKQSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 432.52, ALogP 4.22, HBA 7, HBD 1, PSA 83.9, QED 0.44
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5CNCCO5)c4n3)cnc2c1
InChIKey: TZIXXHVIMUUDMH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.5, ALogP 2.94, HBA 8, HBD 1, PSA 79.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5CCNC5)c4n3)cnc2c1
InChIKey: IQACVVFBPSXQID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.5, ALogP 3.56, HBA 7, HBD 1, PSA 69.91, QED 0.44
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CNC[C@H]5OC)c4n3)cnc2c1
InChIKey: NQOAYTFDSNONAL-FGZHOGPDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 434.5, ALogP 2.94, HBA 8, HBD 1, PSA 79.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CN[C@H](C(=O)OC)C5)c4n3)cnc2c1
InChIKey: IJSNUCLXSMVLAS-QUCCMNQESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 462.51, ALogP 2.86, HBA 9, HBD 1, PSA 96.21, QED 0.32
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CN[C@H](C(=O)OC)C5)c4n3)cnc2c1
InChIKey: IJSNUCLXSMVLAS-ICSRJNTNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 462.51, ALogP 2.86, HBA 9, HBD 1, PSA 96.21, QED 0.32
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCc5cnc[nH]5)c4n3)cnc2c1
InChIKey: KYRLPQPTPSJHJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.45, ALogP 3.88, HBA 7, HBD 1, PSA 86.56, QED 0.39
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCCN)c4n3)cnc2c1
InChIKey: XZOOZZGHEVFMAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.43, ALogP 2.91, HBA 7, HBD 1, PSA 83.9, QED 0.47
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-GHTZIAJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) using casein as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) using casein as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant SRC (unknown origin) using casein as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): C[C@H]1O[C@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: DCYOADKBABEMIQ-UAUDGOHLSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by colorimetry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC(C)=O)C2=O
InChIKey: DJVADJFNDQYSQR-LEWJYISDSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated for 10 mins prior to substrate addition measured after 10 mins by colorimetry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.37, ALogP 2.2, HBA 10, HBD 2, PSA 145.66, QED 0.42
Compound (SMILES): COc1c(Br)cc(CC(=O)NCCCCC[N+](C)(C)C)cc1Br.[I-]
InChIKey: FNHBRXLNGCCUSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 5 mins by Ellman's method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 451.22, ALogP 3.76, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(C3CCCCC3)C2=O)cc1
InChIKey: HFSVWKYSYJSHIB-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 3.83, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: IJSKTUPILCNGRO-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.55, ALogP 4.7, HBA 4, HBD 2, PSA 78.31, QED 0.6
Compound (SMILES): N=C1NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C(=O)N1C1CCCCC1
InChIKey: BBOMNCJNDYMIAI-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.52, ALogP 4.69, HBA 3, HBD 2, PSA 69.08, QED 0.66
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CC3)C2=O)cc1
InChIKey: QEECLDLWKAKOTC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.48, HBA 4, HBD 2, PSA 74.65, QED 0.87
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: QFSACLHXUZDWGE-UHFFFAOYSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81