lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Thyroid hormone receptor-associated protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2W1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: EKC/KEOPS complex subunit TP53RK (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S44
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Elongation factor Tu, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49411
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Serine/threonine-protein kinase ULK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PHR2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Affinity Phenotypic Cellular interaction: (Inhibits the formation of phospho-cJun in human PBMCs stimulated by phorbol-12-myristate-13-acetate and phytohemeagglutinin) EUB0000618a MAPK8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Affinity Phenotypic Cellular interaction: (JNK cell lysate assay (in Jurkat T cells)) EUB0000618a MAPK8
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Affinity Phenotypic Cellular interaction: (Inhibits the formation of phospho-cJun in human PBMCs stimulated by phorbol-12-myristate-13-acetate and phytohemeagglutinin) EUB0000618a MAPK9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Affinity Phenotypic Cellular interaction: (JNK cell lysate assay (in Jurkat T cells)) EUB0000618a MAPK9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Affinity Phenotypic Cellular interaction: (Inhibits the formation of phospho-cJun in human PBMCs stimulated by phorbol-12-myristate-13-acetate and phytohemeagglutinin) EUB0000618a MAPK10
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Affinity Phenotypic Cellular interaction: (JNK cell lysate assay (in Jurkat T cells)) EUB0000618a MAPK10
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Affinity Biochemical interaction: (Enzymatic activity assay (6.6 uM ATP)) EUB0000618a MAPK8
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Affinity Biochemical interaction: (Enzymatic activity assay (6.6 uM ATP)) EUB0000618a MAPK9
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Affinity Biochemical interaction: (Enzymatic activity assay (6.6 uM ATP)) EUB0000618a MAPK10
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Selectivity interaction (Kinase panel (literature)) EUB0000618a MAPK3
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Selectivity interaction (Kinase panel (literature)) EUB0000618a EGFR
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): OC(CN1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2)c1ccccc1
InChIKey: VUFNUKBMMACISY-YIQUMBJJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 439.6, ALogP 5.62, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): Oc1cccc(C(O)CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)c1
InChIKey: YBHBANDUUNYIEK-WBFMPTLQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 455.6, ALogP 5.33, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-WDNDVIMCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-AERCQKQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1)c1ccccc1
InChIKey: ZVQCTZVWEBSXKK-WKCHPHFGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: SKNRIMBFFBIGKY-SZJSPXDBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 350.48, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1ccccc1)c1ccccc1
InChIKey: CAELFFAMXVUOKR-LUQWZTMUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccccc1)C2
InChIKey: UOBMQJGLFUHOEX-ZPIFYHBTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 366.48, ALogP 3.72, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cccc(O)c1)c1ccccc1
InChIKey: HNKCQIBPNBWSJP-QHGOKARQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 3.28, HBA 5, HBD 2, PSA 70, QED 0.79
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-DXEPCULOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)N2CC(O)c1cc(O)cc(O)c1)c1ccccc1
InChIKey: NVMXPYIQUOIQFV-XGFUSURGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 383.44, ALogP 2.98, HBA 6, HBD 3, PSA 90.23, QED 0.69
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2CCc1cccc(O)c1)c1ccccc1
InChIKey: NNGQTBXHBXQGOX-KXTWHKPSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21
InChIKey: JJCBUVHDWHZUID-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc21
InChIKey: SYRXHQFSPNRAIY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)cc21
InChIKey: NRXPAGSYBBHCEW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: XWODTYJWLAAROK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: YQAXDHLSWUXESO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human alpha5-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human recombinant alpha4beta2 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIKey: JORNXOKVRJXWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human nAChR alpha3/beta4 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 413.56, ALogP 5.86, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(F)ccc3c2)[C@H]1C(=O)O
InChIKey: NMMLGUQOAAMDIH-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 346.31, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)ccc3c2)[C@H]1C(=O)O
InChIKey: SIRMMAWSCSENGB-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.22, ALogP 1.55, HBA 4, HBD 3, PSA 106.94, QED 0.71
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)ccc3c2)[C@H]1C(=O)O
InChIKey: ZTLAEJCVKCGGDN-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.22, ALogP 1.4, HBA 4, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(-c4ccccc4)ccc3c2)[C@H]1C(=O)O
InChIKey: WMGWFXOUJQIMSL-VQTJNVASSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.42, ALogP 2.46, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)CCc2ccc3ccccc3c2)[C@H]1C(=O)O
InChIKey: NBUCTWIXCOYPEG-DLBZAZTESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.38, ALogP 1.11, HBA 4, HBD 3, PSA 106.94, QED 0.74
Compound (SMILES): O=C(O)c1ccc2cc(C(=O)N3CCN[C@H](C(=O)O)[C@@H]3C(=O)O)ccc2c1
InChIKey: GOFFUPQTVAPLMS-UONOGXRCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 372.33, ALogP 0.49, HBA 5, HBD 4, PSA 144.24, QED 0.61
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(/N=N/c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: OWLCQDZNALVPKV-BQLLGCRXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 99300 nM (pChEMBL 4)
Descriptors: MW 382.38, ALogP 2.05, HBA 6, HBD 3, PSA 131.66, QED 0.68
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(CCc3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: INAKTDQXBPZAQJ-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 1.42, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Cl)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: IZUWZAUWGBOBHK-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 412.83, ALogP 2.6, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(Br)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: HUVFBBHRFWAJAA-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 457.28, ALogP 2.71, HBA 4, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc(I)c4ccccc4c3c2)[C@H]1C(=O)O
InChIKey: OETACQDMBICFOM-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 504.28, ALogP 2.55, HBA 4, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc3cc4ccccc4cc3c2)[C@H]1C(=O)O
InChIKey: HFLLLNMKIQKDKS-ZWKOTPCHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@H](C(=O)O)NCCN1C(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: IWWXIZOMXGOTPP-MSOLQXFVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 298.54 nM (pChEMBL 6.53000020980835)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human recombinant alpha3beta4 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIKey: AZHSHGVBEAPALY-ITGUQSILSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 231.29, ALogP 2.13, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1ccccc1)C2
InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5HT3 receptor in Wistar rat cerebral cortex synaptosomal membranes
Measurement: IC50 = 498.88 nM (pChEMBL 6.300000190734863)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(O)C1NCCN(C(=O)c2ccc3c(ccc4ccccc43)c2)C1C(=O)O
InChIKey: IWWXIZOMXGOTPP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.38, ALogP 1.94, HBA 4, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64