lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of MAP4K3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: Inhibition of MINK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of MKK6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of MKK7beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Hepatocyte growth factor-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: P26927
Assay: Inhibition of MST1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Nek3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51956
Assay: Inhibition of NEK3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Inhibition of NEK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Inhibition of NLK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Inhibition of PAK6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of PASK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR beta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKC alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKCg (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of Rsk1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of STK24 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase WNK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3S1
Assay: Inhibition of WNK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) phosphorylation
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant in human COLO205 cells assessed as reduction of ERK1/ERK2 phosphorylation
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK2 T202/Y204 phosphorylation using biotinylated MBP as substrate preincubated for 30 mins measured after 100 mins by cRAF-MEK-ERK enzyme coupled assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000684a MAP2K1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000684a ACTR3
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000684a MAP2K1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Selectivity interaction (Kinase panel (enzymatic assay)) EUB0000684a MAP2K2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 24072.4 nM (pChEMBL 4.619999885559082)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 13815.9 nM (pChEMBL 4.860000133514404)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 17366 nM (pChEMBL 4.760000228881836)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 17597.5 nM (pChEMBL 4.75)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 13635.5 nM (pChEMBL 4.869999885559082)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) phosphorylation by [gamma-33P]-ATP assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): NC[C@@H]1NC(=O)CNC1=O.O=C(O)C(F)(F)F
InChIKey: ZVSORTXVXLAWBP-DFWYDOINSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00959
Assay: Activity at rat NR1/NR2A receptor expressed in Xenopus oocytes assessed as inhibition of glycine-induced electrophysiological response
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 143.15, ALogP -2.44, HBA 3, HBD 3, PSA 84.22, QED 0.38
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(OC(F)(F)F)cc1
InChIKey: ZPWMAOSJDRLCFE-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 392.38, ALogP 4.67, HBA 5, HBD 1, PSA 68.52, QED 0.7
Compound (SMILES): CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(F)cc1
InChIKey: PPOGGVLGMKLLBA-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.38, ALogP 3.91, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer assessed as dissociation constant using PGC-1alpha as coactivator peptide by isothermal titration calorimetry analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15022
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: QSRQAKVNYDAVIT-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P37231
Assay: Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer incubated for 30 mins by fluorospectrometer
Measurement: IC50 = 431.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.46, ALogP 4.78, HBA 4, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
InChIKey: PZIZLKJGPGUSCJ-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.33, ALogP 1.87, HBA 6, HBD 2, PSA 74.83, QED 0.53
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP assessed as reduction in amyloid beta42 level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as increase in amyloid beta38 level incubated for 17 hrs by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated for 17 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinE (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclinD3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.32, ALogP 3.78, HBA 4, HBD 3, PSA 64.6, QED 0.53
Compound (SMILES): COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(C)coc2-1
InChIKey: YFDKIHAZVQFLRC-FQEVSTJZSA-N
Target: EZH2/SUZ12/EED complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity in EZH2/SUZ12/EED protein complex (unknown origin) using histone H3 peptide/S-adenosylmethionine as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.36, ALogP 3.4, HBA 5, HBD 0, PSA 73.58, QED 0.59
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP assessed as reduction in amyloid beta42 level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as increase in amyloid beta38 level incubated for 17 hrs by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated for 17 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP assessed as reduction in amyloid beta42 level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as increase in amyloid beta38 level incubated for 17 hrs by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated for 17 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP assessed as reduction in amyloid beta42 level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as increase in amyloid beta38 level incubated for 17 hrs by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated for 17 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing wild type APP assessed as reduction in amyloid beta42 level
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as increase in amyloid beta38 level incubated for 17 hrs by ELISA
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ONYWALXTZFPKAS-XHCCPWGMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated for 17 hrs by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 499.55, ALogP 7.52, HBA 2, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2cccc(F)c2)CC[C@@H]1CCc1cccc(F)c1
InChIKey: VTYMYPYFXZRGFR-HZLAGBECSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.49, ALogP 3.72, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2ccc(OC(F)F)cc2)CC[C@@H]1CCc1ccc(OC(F)F)cc1
InChIKey: IUOHFZVLXJSQCL-SXWPHCFWSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 485.52, ALogP 4.64, HBA 5, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): Cl.OC[C@H](O)CN1[C@H](CCc2ccc3c(c2)OCO3)CC[C@@H]1CCc1ccc2c(c1)OCO2
InChIKey: REOCRTZZKKBLHB-SXWPHCFWSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat striatal synaptic vesicles by liquid scintillation spectroscopic analysis
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 441.52, ALogP 2.9, HBA 7, HBD 2, PSA 80.62, QED 0.62
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(Oc3ccccc3)cc2)nn1)NO
InChIKey: WHYVOYMMRFADTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 366.42, ALogP 3.34, HBA 6, HBD 2, PSA 89.27, QED 0.34
Compound (SMILES): N#Cc1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1
InChIKey: FKNSECLMZZCDNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 299.33, ALogP 1.42, HBA 6, HBD 2, PSA 103.83, QED 0.46
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(-c3ccccc3)cc2)nn1)NO
InChIKey: OIQKYEYWVXPNRN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.42, ALogP 3.21, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): O=C(CCCCc1cn(Cc2cccc(Br)c2)nn1)NO
InChIKey: MWEGBUHVLYGARE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.22, ALogP 2.31, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): O=C(CCCCc1cn(Cc2cccc(-c3ccccc3)c2)nn1)NO
InChIKey: HPBLAPCMXKCTJG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 60 mins by fluorimetric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 350.42, ALogP 3.21, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc3ccccc3c2)nn1)NO
InChIKey: VOTWNMHJAVEPBN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 324.38, ALogP 2.7, HBA 5, HBD 2, PSA 80.04, QED 0.4
Compound (SMILES): O=C(CCCCc1cn(Cc2ccccn2)nn1)NO
InChIKey: SRERVUYSGRGLMA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 275.31, ALogP 0.94, HBA 6, HBD 2, PSA 92.93, QED 0.45
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc3ccccc3n2)nn1)NO
InChIKey: AETFDFSAMBOSFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 325.37, ALogP 2.09, HBA 6, HBD 2, PSA 92.93, QED 0.39
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(F)cc2F)nn1)NO
InChIKey: OXFUIBNYBJAUQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 310.3, ALogP 1.82, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Cn2cc(CCCCC(=O)NO)nn2)c1
InChIKey: XKNPNPHZFFSDRQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 302.38, ALogP 2.16, HBA 5, HBD 2, PSA 80.04, QED 0.47
Compound (SMILES): COc1ccc(Br)c(Cn2cc(CCCCC(=O)NO)nn2)c1
InChIKey: WNXXFNDDQGQCSS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.25, ALogP 2.32, HBA 6, HBD 2, PSA 89.27, QED 0.41
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc3c(c2)OCO3)nn1)NO
InChIKey: GEAYVBMLZPMVKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.33, ALogP 1.27, HBA 7, HBD 2, PSA 98.5, QED 0.45
Compound (SMILES): COc1cc(Cn2cc(CCCCC(=O)NO)nn2)cc(OC)c1
InChIKey: HLPXSYLLSPONLT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.38, ALogP 1.56, HBA 7, HBD 2, PSA 98.5, QED 0.41
Compound (SMILES): O=C(CCCCc1cn(Cc2ccc(F)c(Cl)c2)nn1)NO
InChIKey: HGKUDYGHIXGMSJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 326.76, ALogP 2.34, HBA 5, HBD 2, PSA 80.04, QED 0.46
Compound (SMILES): COc1cc(Br)c(Cn2cc(CCCCC(=O)NO)nn2)cc1OC
InChIKey: HOTMJEPSIGHMJQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 incubated for 10 mins prior to substrate addition measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.27, ALogP 2.32, HBA 7, HBD 2, PSA 98.5, QED 0.37