lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ncc(CNc2nc(C3CC3)nc(Cl)c2C)s1
InChIKey: CLQWJYQTOZAQCJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 310.81, ALogP 3.39, HBA 6, HBD 1, PSA 59.93, QED 0.86
Compound (SMILES): Cc1nc(CNc2nc(C3CC3)nc(Cl)c2C)cs1
InChIKey: VCXLZJXRBKVVAY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 294.81, ALogP 3.69, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1csc(CNc2nc(C3CC3)nc(Cl)c2C)n1
InChIKey: YVTZJCDXRUYAKZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.81, ALogP 3.69, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): CCCOc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1
InChIKey: PRLIMQVLXKTFHF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 326.85, ALogP 3.91, HBA 6, HBD 1, PSA 59.93, QED 0.82
Compound (SMILES): COc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1
InChIKey: HGPRNKHCQARVAK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 298.8, ALogP 3.13, HBA 6, HBD 1, PSA 59.93, QED 0.88
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCO)nc(Cl)c2C)s1
InChIKey: OQKXTWNEIHEOIB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.83, ALogP 2.49, HBA 7, HBD 2, PSA 80.16, QED 0.79
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCc3ccccn3)nc(Cl)c2C)s1
InChIKey: SAFPHTULZQIFPO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.91, ALogP 4.14, HBA 7, HBD 1, PSA 72.82, QED 0.61
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCC3CCCCN3)nc(Cl)c2C)s1
InChIKey: BQGSZYQXTPJJJY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 395.96, ALogP 4.03, HBA 7, HBD 2, PSA 71.96, QED 0.69
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCc3ccccc3)nc(Cl)c2C)s1
InChIKey: AHPACQUBRXXUII-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.92, ALogP 4.75, HBA 6, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCC3CCCCC3)nc(Cl)c2C)s1
InChIKey: RXNQUZNILPTAKD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.97, ALogP 5.47, HBA 6, HBD 1, PSA 59.93, QED 0.63
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: DWLPNEAIQATTGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454, ALogP 5.68, HBA 7, HBD 1, PSA 72.82, QED 0.27
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4[nH]3)nc(Cl)c2C)s1
InChIKey: ULHOILHEJJOBNZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 442.98, ALogP 5.01, HBA 7, HBD 2, PSA 88.61, QED 0.29
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1
InChIKey: VLSCNLITVRPAPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Fluorescence Polarization Assay: The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation using a fluorescence polarization (FP) methodology that is well known in the art (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). In particular, the compounds of the following examples had activity in reference assays by exhibiting the ability to inhibit the hydrolysis of the phosphosphate ester bond of a cyclic nucleotide. In a typical experiment the PDE10 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. PDE10A2 was amplified from human fetal brain cDNA (Clontech, Mountain View, Calif.) using a forward primer corresponding to nucleotides 56-77 of human PDE10A2 (Accession No. AF127480, Genbank Identifier 4894716), containing a Kozak consensus sequence, and a reverse primer corresponding to nucleotides 2406-2413 of human PDE10A2.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 456.96, ALogP 4.52, HBA 9, HBD 1, PSA 94.94, QED 0.31
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3cn4ccccc4n3)nc(Cl)c2C)s1
InChIKey: VRIPTXGFEPCWDO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 442.98, ALogP 4.78, HBA 8, HBD 1, PSA 77.23, QED 0.31
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3nc4ccccc4s3)nc(Cl)c2C)s1
InChIKey: OYUHNSPHGZYREB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 460.03, ALogP 5.75, HBA 8, HBD 1, PSA 72.82, QED 0.27
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3ccc4cccnc4n3)nc(Cl)c2C)s1
InChIKey: BHDICXXQWGGUNW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 454.99, ALogP 5.08, HBA 8, HBD 1, PSA 85.71, QED 0.29
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3cnc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: ZYVXEMJVQWWCBP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 454.99, ALogP 5.08, HBA 8, HBD 1, PSA 85.71, QED 0.29
Compound (SMILES): Cc1c(Cl)nc(C2CC2)nc1Cl
InChIKey: AEKXEKPMZIZYLD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 203.07, ALogP 2.97, HBA 2, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1c(N)nc(C2CC2)nc1Cl
InChIKey: YAXGQELQDGLZKV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in AD293 cells by IMAP FP assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 183.64, ALogP 1.9, HBA 3, HBD 1, PSA 51.8, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIKey: APIGRKGHKBCGNE-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 377.49, ALogP 3.5, HBA 6, HBD 2, PSA 66.21, QED 0.71
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccccc3)n2)cc1CN1CC[C@@H](O)C1
InChIKey: LOGRBAPLNORWPM-QGZVFWFLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.43, ALogP 2.28, HBA 7, HBD 2, PSA 79.1, QED 0.73
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)c1
InChIKey: SPPKMJFTYUFSBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 363.47, ALogP 3.11, HBA 6, HBD 2, PSA 66.21, QED 0.73
Compound (SMILES): COc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OC
InChIKey: YHWMDQWUDYPHHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425.49, ALogP 2.52, HBA 9, HBD 2, PSA 93.9, QED 0.57
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C)n3)n2)c1
InChIKey: HFLXFMMYJAEXLZ-LJQANCHMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 378.48, ALogP 2.9, HBA 7, HBD 2, PSA 79.1, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)c1
InChIKey: OQBGPKGYCQBCOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 364.45, ALogP 2.51, HBA 7, HBD 2, PSA 79.1, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN(C)C)c3)n2)c1
InChIKey: UDGFLVFNRPXBCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 335.46, ALogP 4, HBA 5, HBD 1, PSA 45.98, QED 0.77
Compound (SMILES): COc1cc(Nc2nccc(-n3cc(C)c(CN(C)C)c3)n2)cc(OC)c1OC
InChIKey: JINKHEXGOBBTJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.48, ALogP 3.41, HBA 8, HBD 1, PSA 73.67, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CCC(O)CC4)c(C)n3)n2)c1
InChIKey: OZXXFKKQRIWIEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.51, ALogP 3.29, HBA 7, HBD 2, PSA 79.1, QED 0.69
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CCC(F)(F)CC4)c3)n2)c1
InChIKey: RCPHNUYCPFHUHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.5, ALogP 5.17, HBA 5, HBD 1, PSA 45.98, QED 0.63
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC[C@@H](O)C4)c(C4CC4)c3)n2)c1
InChIKey: JIAIBKLNKDXEMB-OAQYLSRUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 403.53, ALogP 4.07, HBA 6, HBD 2, PSA 66.21, QED 0.65
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C4CC4)c3)n2)c1
InChIKey: KZBAZWAWQWUVBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 389.5, ALogP 3.68, HBA 6, HBD 2, PSA 66.21, QED 0.67
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](N)C4)c3)n2)c1
InChIKey: GWQOZHNQHZJIRU-LJQANCHMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 376.51, ALogP 3.47, HBA 6, HBD 2, PSA 72, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@H](C(=O)O)C4)c3)n2)c1
InChIKey: GJIZSZDBGLKUSJ-SFHVURJKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 405.5, ALogP 3.84, HBA 6, HBD 2, PSA 83.28, QED 0.65
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC(O)C1
InChIKey: RGDIQTNMTTVRKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.52, ALogP 2.48, HBA 8, HBD 3, PSA 95.67, QED 0.51
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UQRBPKDDLLIVLG-OAQYLSRUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 437.54, ALogP 2.87, HBA 8, HBD 3, PSA 95.67, QED 0.5
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1
InChIKey: VJYCBOJERLUZIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 490.61, ALogP 3.11, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OCC(=O)N4CCCC4)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UWHINXNBZSMUTC-XMMPIXPASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 504.64, ALogP 3.5, HBA 8, HBD 2, PSA 95.75, QED 0.48
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OCCN4CCCC4)c(C)c3)n2)cc1CN1CC(O)C1
InChIKey: CXYOUSONGUCKEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 476.63, ALogP 3.59, HBA 8, HBD 2, PSA 78.68, QED 0.49
Compound (SMILES): Cc1cc(Nc2nccc(-n3cc(CN4CC(O)C4)c(C)n3)n2)cc(C)c1OCCN1CCCC1
InChIKey: MCLBKQCQKXRZQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.61, ALogP 2.98, HBA 9, HBD 2, PSA 91.57, QED 0.49
Compound (SMILES): COc1c(C)cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc1C
InChIKey: RONFVMXRUVHNQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 393.49, ALogP 3.12, HBA 7, HBD 2, PSA 75.44, QED 0.67
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)n2)cc1CN1CC(O)C1
InChIKey: SZTBKWUAHNQBTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 457.56, ALogP 2.45, HBA 9, HBD 2, PSA 109.58, QED 0.52
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(OS(C)(=O)=O)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIKey: YNVFLOZNUWFYOU-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.58, ALogP 2.84, HBA 9, HBD 2, PSA 109.58, QED 0.51
Compound (SMILES): COc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1
InChIKey: WFGIFQKKFYHUEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.61, ALogP 2.51, HBA 10, HBD 2, PSA 114.21, QED 0.41
Compound (SMILES): COc1cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)cc(OC)c1OCC(=O)N1CCCC1
InChIKey: SBQKRDRZXFGGRH-JOCHJYFZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 536.63, ALogP 2.9, HBA 10, HBD 2, PSA 114.21, QED 0.4
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(Oc4ccccc4)c(C)c3)n2)cc1CN1CC(O)C1
InChIKey: OWZQDTXQILWIAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 144.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 455.56, ALogP 4.9, HBA 7, HBD 2, PSA 75.44, QED 0.41
Compound (SMILES): Cc1cn(-c2ccnc(Nc3cc(C)c(Oc4ccccc4)c(C)c3)n2)cc1CN1CC[C@@H](O)C1
InChIKey: JNYHRWQVGKPKSE-XMMPIXPASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 469.59, ALogP 5.3, HBA 7, HBD 2, PSA 75.44, QED 0.38
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)CCN4C)n2)cc1CN1CC(O)C1
InChIKey: IJJKKRRCZHRISP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 391.48, ALogP 1.88, HBA 8, HBD 2, PSA 82.34, QED 0.69
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(ccn4C)c3)n2)cc1CN1CC(O)C1
InChIKey: JHTUZYLSANCWSB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 389.46, ALogP 2.38, HBA 8, HBD 2, PSA 84.03, QED 0.55
Compound (SMILES): CCn1ccc2cc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C5CC5)n4)n3)ccc21
InChIKey: UAGPVZZDSWKMHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 429.53, ALogP 3.43, HBA 8, HBD 2, PSA 84.03, QED 0.47
Compound (SMILES): CCn1ccc2cc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)ccc21
InChIKey: CSLQHIBZKAVJFZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 403.49, ALogP 2.87, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1CN1CC(O)C1
InChIKey: DTWUFJNGYFFLPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 423.91, ALogP 3.04, HBA 8, HBD 2, PSA 84.03, QED 0.51
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated TNFalpha production in human IgG-stimulated human THP1 cells incubated for 18 hrs by ELISA method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UTJDBKKZHLMLTN-GOSISDBHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.96, ALogP 3.73, HBA 8, HBD 2, PSA 84.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.52, ALogP 3, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1CN1CC(O)C1
InChIKey: FFTGDASJRVPWKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.45, ALogP 1.78, HBA 9, HBD 2, PSA 96.92, QED 0.54
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C4CC4)c3)n2)cc1CN1CC(O)C1
InChIKey: UOGFPFGLLXYNIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.49, ALogP 2.58, HBA 9, HBD 2, PSA 96.92, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1
InChIKey: UCXIKENKSBLXSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.9, ALogP 2.43, HBA 9, HBD 2, PSA 96.92, QED 0.51
Compound (SMILES): Cc1nn(-c2nc(Nc3ccc4c(cnn4C)c3)ncc2F)cc1CN1CC(O)C1
InChIKey: JPGXRKUSJRGECO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.44, ALogP 1.92, HBA 9, HBD 2, PSA 96.92, QED 0.52
Compound (SMILES): Cc1nn(-c2nc(Nc3ccc4c(c3)c(C#N)nn4C)ncc2F)cc1CN1CC(O)C1
InChIKey: SLZONIVWMAXVNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of purified full-length human SYK pre-incubated for 30 mins at room temperature before Ulight-TK peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 5994 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.45, ALogP 1.79, HBA 10, HBD 2, PSA 120.71, QED 0.49
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): O=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: LVUWGHOKMIGPFO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 354.84, ALogP 4.24, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: AMHQHODPRWKKPO-ZUOKHONESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.85, ALogP 4.15, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O
InChIKey: BGWIRVUOHABHMB-LRTDBIEQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.86, ALogP 4.63, HBA 2, HBD 2, PSA 56.33, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: NFYZDYJVMPMJMA-MPBGBICISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.85, ALogP 3.86, HBA 3, HBD 3, PSA 59.49, QED 0.67
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C[C@H](C)C(=O)O
InChIKey: FEHMFKIZEJQDLX-PXIJXODZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.89, ALogP 4.88, HBA 2, HBD 2, PSA 56.33, QED 0.68
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CCO
InChIKey: GPAALEKLLYZZEX-ACNFIFLKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.46, ALogP 3.59, HBA 3, HBD 3, PSA 76.56, QED 0.59
Compound (SMILES): C[C@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-PFKWOUEDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): C[C@@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-IEGMAYJBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: GQOSNWWDOYAQMT-DMPFGEPASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 388.51, ALogP 5.26, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: MIRYPYUKFAXFFQ-JTPUKKJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 424.49, ALogP 5.54, HBA 2, HBD 2, PSA 56.33, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
InChIKey: HYPDMBONKGTBLC-NVEBTIFVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 406.5, ALogP 5.35, HBA 2, HBD 2, PSA 56.33, QED 0.56
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response
Measurement: IC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](NS(N)(=O)=O)CC1)=NS2(=O)=O
InChIKey: TXLMKWAPJFHJQT-OQIWPSSASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 1.41, HBA 6, HBD 3, PSA 139.95, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)N[C@H]1CC[C@](CNC2=NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1
InChIKey: LCBXDZXDQBCBKU-WBANQOEISA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.7, ALogP 2.79, HBA 6, HBD 2, PSA 117.17, QED 0.51
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](Nc3ncccn3)CC1)=NS2(=O)=O
InChIKey: HPNMBDREXVAELJ-FEHRVWHQSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.59, ALogP 3.52, HBA 7, HBD 2, PSA 105.57, QED 0.56
Compound (SMILES): COc1cccc2c1C(NC[C@]1(c3ccccc3)CC[C@H](n3cnnn3)CC1)=NS2(=O)=O
InChIKey: YRYVRDWTFZNPGZ-VVOJOOEHSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human KV1.5 expressed in mouse L929 cells assessed as decrease in ultrarapid potassium current amplitude
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.54, ALogP 2.47, HBA 8, HBD 1, PSA 111.36, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CNCC(=O)O)[C@@H](C)O)C(c1ccccc1)c1ccccc1
InChIKey: OHCVZUDHUPRKEX-QOBKMEBCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1733.21
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RMRQANVJDURLLF-VTGDPKQBSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1070.34
Compound (SMILES): CC(=O)N[C@H]1CSCC(=O)NCCNC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QQVOVKUZONBJNB-TZPCGENMSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1212.5
Compound (SMILES): CC(=O)N[C@H]1CSCCS(=O)(=O)CCSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RGYKXJBVDZWPLT-TZPCGENMSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1190.51
Compound (SMILES): CC(=O)N[C@H]1CSCc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PMLRJNNMSCTADY-YTAGXALCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 585.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1174.49
Compound (SMILES): CC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UVFIFDSRDXBNNI-YTAGXALCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 272.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1174.49
Compound (SMILES): CC(=O)N[C@H]1CSCc2ccccc2CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RESWTJVPVYOHOP-YTAGXALCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 598.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1174.49
Compound (SMILES): CC(=O)N[C@H]1CSCc2cccc(n2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GAYZEXLPFBTXHN-AQJXLSMYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1175.48
Compound (SMILES): CC(=O)N[C@H]1CSCc2cccc3cccc(c23)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KQCYFQPXKOVAKU-YFWBWJTRSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1224.55
Compound (SMILES): CC(=O)N[C@H]1CSCc2ccc(cc2)Oc2ccc(cc2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DVJQUBYJUUHDSH-COQAPAFSSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 477.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1266.59
Compound (SMILES): CC(=O)N[C@H]1CSCc2cccc(c2)Cc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RCYNGCHEKPUMFX-HTSIWFDASA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 516.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1264.62
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSC3
InChIKey: JLHHXWKIPFZUPR-ZDAXMNLSSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 2096.64
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNCC(=O)O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BDUKLAQGPVZXFP-MCDSYNIPSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 531.7 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1348.65
Compound (SMILES): CC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: NDCXDBYMXLWUSC-QDHKGDTASA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1250.59
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNCC(=O)O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: WCXNEPBWQZQFSV-VMBNVPTCSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1424.75