lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: CYVYPUOITMMPIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.36, ALogP 2.89, HBA 9, HBD 1, PSA 127.65, QED 0.41
Compound (SMILES): Cc1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: QPIVCTGDULLFRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 3.29, HBA 7, HBD 1, PSA 84.51, QED 0.59
Compound (SMILES): Oc1cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc(C(F)(F)F)c1
InChIKey: OWROJBLYDNRQSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.36, ALogP 4, HBA 7, HBD 1, PSA 84.51, QED 0.53
Compound (SMILES): Oc1cc(F)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: CGASUNSYFCYWKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 366.35, ALogP 3.12, HBA 7, HBD 1, PSA 84.51, QED 0.58
Compound (SMILES): Oc1cc(Cl)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: GEGXNDJKYFYHOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 382.81, ALogP 3.63, HBA 7, HBD 1, PSA 84.51, QED 0.57
Compound (SMILES): Oc1cc(Br)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: BXLSARMEZYQRDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.26, ALogP 3.74, HBA 7, HBD 1, PSA 84.51, QED 0.52
Compound (SMILES): Nc1cc(O)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: GLRIVBFMSWURTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-6-tagged full length human PI3Kalpha expressed in baculovirus-infected sf9 cells after 30 mins by TR-FRET assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 363.38, ALogP 2.56, HBA 8, HBD 2, PSA 110.53, QED 0.52
Compound (SMILES): Cc1cc(N)nc(COC[C@@H]2C[C@@H](OCc3cc(C)cc(N)n3)CN2)c1
InChIKey: NUKSCYDKRQJOFO-WMLDXEAASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 26 nM (pChEMBL 7.579999923706055)
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-RHSMWYFYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 34 nM (pChEMBL 7.46999979019165)
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-PBHICJAKSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 10 nM (pChEMBL 8)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 31 nM (pChEMBL 7.510000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 70 nM (pChEMBL 7.159999847412109)
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, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS 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 = 13564 nM (pChEMBL 4.869999885559082)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 153 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
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 = 330 nM (pChEMBL 6.480000019073486)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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 RIP1 in human U937 cells assessed as prevention of TNFalpha/zVAD.fmk-induced necrotic cell death preincubated for 30 to 60 mins followed by TNF-alpha induction measured after overnight incubation by Cell Titer-Glo luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.55, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(NCCc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: FRFYBABDVVIYGP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 490.55, ALogP 5.33, HBA 4, HBD 2, PSA 75.27, QED 0.42
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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(ccn3CCc3ccccc3)c2)cc1
InChIKey: XCTLMJUNQGREOF-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.57, ALogP 4.86, HBA 4, HBD 1, PSA 68.17, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(F)cc3)c2)cc1
InChIKey: OLMLXJVFPDFWID-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.56, ALogP 5, HBA 4, HBD 1, PSA 68.17, QED 0.4
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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(ccn3CCc3ccccc3C(F)(F)F)c2)cc1
InChIKey: FYTYZASBWDBYDY-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 514.57, ALogP 5.88, HBA 4, HBD 1, PSA 68.17, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3cccc(C(F)(F)F)c3)c2)cc1
InChIKey: KBOOTRVYOWYREW-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 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)cc3Cl)c2)cc1
InChIKey: WIBNEZIGZFNPGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Activity at RoRc in mouse CD4+ T cells assessed as inhibition of IL-17 production
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.46, ALogP 6.17, HBA 4, HBD 1, PSA 68.17, QED 0.31
Compound (SMILES): CCOC(=O)COc1ccc(-c2ccc(OCCN(C)C)cc2)cc1Cc1ccc2ccccc2c1
InChIKey: GYSBQOMRXKZULX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Competitive inhibition of ER-alpha (unknown origin) ligand binding pocket expressed in ER-negative human SKBR3 cells coexpressing ERE using estradiol as substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 483.61, ALogP 5.98, HBA 5, HBD 0, PSA 48, QED 0.25
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: WWQDFVOIJWUDSM-CYVYTNFQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Inhibition of bovine erythrocyte carbonic anhydrase 2 using 4-nitrophenyl acetate substrate by photometric assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.72, ALogP 6.5, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)o2)c1
InChIKey: HTPMEGBLXVAKBQ-UHFFFAOYSA-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 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 512.59, ALogP 6.01, HBA 8, HBD 1, PSA 107.21, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc(-c4cccnc4)cc(-c4ccccn4)c3)o2)c1
InChIKey: SELRMMCYEMBVON-UHFFFAOYSA-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 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 512.59, ALogP 6.01, HBA 8, HBD 1, PSA 107.21, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)o2)c1
InChIKey: NACPZCJMBBHZEB-UHFFFAOYSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 512.59, ALogP 6.01, HBA 8, HBD 1, PSA 107.21, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc(Br)cc(-c4ccccn4)c3)o2)c1
InChIKey: SPZMRCAVVHLMHS-UHFFFAOYSA-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 514.4, ALogP 5.71, HBA 7, HBD 1, PSA 94.32, QED 0.34
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: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N[C@H](C(N)=O)CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](COP(=O)(O)O)NC1=O
InChIKey: XHSRDPBEPPPTJP-VVQCYIAYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of N-terminal His-tagged human PPM1D (1 to 420) assessed as phosphoric acid release after 30 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1031.92
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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 expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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 expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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 expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
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 expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by dual-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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 human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: 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 = 55 nM (pChEMBL 7.260000228881836)
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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: 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 = 25 nM (pChEMBL 7.599999904632568)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 2.86, HBA 9, HBD 1, PSA 96.21, QED 0.32