lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCCC5)n4)c3c2)s1
InChIKey: WHKBERSELXLKHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 8.912 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.46, ALogP 3.93, HBA 6, HBD 2, PSA 83.72, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCOCC5)n4)c3c2)s1
InChIKey: PHEIFHNTKMTUTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 5.587 nM (pChEMBL 8.25)
Descriptors: MW 378.46, ALogP 3.17, HBA 7, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): CC(C)Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: OLWSXGZFLPJRBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 350.45, ALogP 4.15, HBA 6, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCC5)n4)c3c2)s1
InChIKey: LYSVYDGAEVIKAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human U2OS cells assessed as phosphorylation of BAD
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.49, ALogP 4.69, HBA 6, HBD 3, PSA 92.51, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCCC5)n4)c3c2)s1
InChIKey: XOVBYWVIFNEHJK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human U2OS cells assessed as phosphorylation of BAD
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.45, ALogP 3.33, HBA 7, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCOCC5)n4)c3c2)s1
InChIKey: JHCXRIDGVGVKMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human U2OS cells assessed as phosphorylation of BAD
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 379.45, ALogP 2.56, HBA 8, HBD 2, PSA 105.84, QED 0.56
Compound (SMILES): CC(C)Nc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: SXGXDOZGWJTWBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.44, ALogP 3.55, HBA 7, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NC5CCCC5)n4)c3c2)s1
InChIKey: QLNCUIUWMSXVLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human U2OS cells assessed as phosphorylation of BAD
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.48, ALogP 4.08, HBA 7, HBD 3, PSA 105.4, QED 0.49
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(NC5CCCCC5)n4)c3c2)s1
InChIKey: NZRCHCMMQGWKLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.5, ALogP 4.47, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): CCOc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: CMNCIJKGYUUTDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.41, ALogP 3.73, HBA 6, HBD 2, PSA 89.71, QED 0.59
Compound (SMILES): CC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: FLPSOVPOQWHOJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 90 mins by HTRF method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.44, ALogP 4.12, HBA 6, HBD 2, PSA 89.71, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(OC5CCCC5)n4)c3c2)s1
InChIKey: PNAYFCPGKVJMMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.47, ALogP 4.65, HBA 6, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(OC5CCCCC5)n4)c3c2)s1
InChIKey: FLZWGLJPTSJNPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human U2OS cells assessed as phosphorylation of BAD
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.5, ALogP 5.04, HBA 6, HBD 2, PSA 89.71, QED 0.51
Compound (SMILES): CCOc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: UCSBUXYSZFPGSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.4, ALogP 3.12, HBA 7, HBD 2, PSA 102.6, QED 0.59
Compound (SMILES): CC(C)Oc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: DSXHSERBBFHDMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.42, ALogP 3.51, HBA 7, HBD 2, PSA 102.6, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(OC5CCCC5)n4)c3c2)s1
InChIKey: WTJOTLCUSWSEMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)c(C(N)=O)c1
InChIKey: RRQQEAJYJXDKQC-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.65, ALogP 3.71, HBA 6, HBD 1, PSA 101.65, QED 0.53
Compound (SMILES): CCCN(CCCNC(=O)CCCC(=O)Oc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: MCVRJCMPRFQPOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 708.82, ALogP 4.05, HBA 13, HBD 4, PSA 194.9, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)COc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: GMHBQXBXDPKIOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 652.76, ALogP 3.35, HBA 12, HBD 4, PSA 177.83, QED 0.11
Compound (SMILES): CCCN(CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2.O=C(O)C(F)(F)F
InChIKey: ZMHBCACAUUQMKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 680.81, ALogP 4.13, HBA 12, HBD 4, PSA 177.83, QED 0.09
Compound (SMILES): CCCN(CCCNC(=O)CCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: QXKURYVTBSPJPI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 765.92, ALogP 4.03, HBA 13, HBD 5, PSA 206.93, QED 0.06
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2
InChIKey: GRNZJJOLZMFJHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 822.03, ALogP 5.59, HBA 13, HBD 5, PSA 206.93, QED 0.04
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1)CCc1cccc2c1CC(=O)N2.O=C(O)C(F)(F)F
InChIKey: BBWLWISPGUVNQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 878.14, ALogP 7.15, HBA 13, HBD 5, PSA 206.93, QED 0.03
Compound (SMILES): COC(=O)CCCCCCCCCCCNC(=O)CCCOc1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: PNJGSZCARKYFRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 634.78, ALogP 5.37, HBA 12, HBD 3, PSA 171.79, QED 0.07
Compound (SMILES): Nc1nc(NCCc2ccc(Oc3nc(Cl)nc(N4CCOCC4)n3)cc2)nc2nc(-c3ccco3)nn12
InChIKey: OSRFFVKRRIWPDV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 535.96, ALogP 2.48, HBA 14, HBD 2, PSA 167.53, QED 0.3
Compound (SMILES): CCCN(CCCNc1nc(Oc2ccc(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)cc2)nc(N2CCOCC2)n1)CCc1cccc2c1CC(=O)N2.O=CO
InChIKey: AAPKSMKRZNHCHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 774.89, ALogP 4.08, HBA 17, HBD 4, PSA 211.9, QED 0.09
Compound (SMILES): CCCN(CCc1cccc2c1CC(=O)N2)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: HRQIGVUXFBMXTF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 418.46, ALogP 2.32, HBA 9, HBD 2, PSA 127.47, QED 0.47
Compound (SMILES): CN(CCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CCc1cccc2c1CC(=O)N2
InChIKey: MAEZWZVKVYVMBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.5, ALogP 1.83, HBA 10, HBD 3, PSA 139.5, QED 0.33
Compound (SMILES): CCCN(CCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CCc1cccc2c1CC(=O)N2
InChIKey: LPQJVVVCQKYAIY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 475.56, ALogP 2.61, HBA 10, HBD 3, PSA 139.5, QED 0.28
Compound (SMILES): CCCN(CCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1)CCc1cccc2c1CC(=O)N2
InChIKey: BICAEYYDSQRCOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 517.64, ALogP 3.78, HBA 10, HBD 3, PSA 139.5, QED 0.21
Compound (SMILES): Nc1nc(NC2CCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ZOWFSAKWXNDEGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.51, ALogP 1.98, HBA 10, HBD 3, PSA 139.5, QED 0.39
Compound (SMILES): Nc1nc(N2CCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12
InChIKey: BXPBFDBSJYZGDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 445.49, ALogP 1.22, HBA 10, HBD 2, PSA 130.71, QED 0.47
Compound (SMILES): Nc1nc(N2CCCN(CCc3cccc4c3CC(=O)N4)CC2)nc2nc(-c3ccco3)nn12.O=C(O)C(F)(F)F
InChIKey: BXIJNKUYMAREGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 459.51, ALogP 1.61, HBA 10, HBD 2, PSA 130.71, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQDLTSGIXOYYHY-QPJJXVBHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 193.2, ALogP 1.21, HBA 3, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)cc1)NO
InChIKey: ABKAFUZUCJSIKV-ZZXKWVIFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST-tagged human HDAC4 expressed in baculovirus expression system using (Boc-Lys(trifluoroacetyl)-AMC) as substrate by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O
InChIKey: MBZWOQRTHFWTTJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 354.41, ALogP 1.71, HBA 5, HBD 4, PSA 106.41, QED 0.51
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C2
InChIKey: OSVXMRPHCRYSSM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.5, ALogP 2.49, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIKey: NSVSPRIFPZGULD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 427.44, ALogP 1.31, HBA 8, HBD 2, PSA 161.78, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c1
InChIKey: UPCAWNYZCORUSO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 434.43, ALogP 2.38, HBA 8, HBD 1, PSA 149.75, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Cl)s1
InChIKey: JJLXMIHSIBDIDE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 340.81, ALogP 3.46, HBA 5, HBD 2, PSA 79.29, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1[N+](=O)[O-]
InChIKey: IEJLCCKVLYGYLD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 433.4, ALogP 1.14, HBA 8, HBD 1, PSA 152.99, QED 0.42
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1
InChIKey: OYONTEXKYJZFHA-LFVJCYFKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Br)s1
InChIKey: AXCGZYGVGWLASK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.26, ALogP 3.57, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CC(OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: NGWLUMJRYXLLMK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 450.51, ALogP 2.48, HBA 7, HBD 1, PSA 132.68, QED 0.4
Compound (SMILES): COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ncccc2c1
InChIKey: RLZJNPJCERRTFV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
InChIKey: MAVDNGWEBZTACC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Enzyme Assay: The molecules are tested in dose-response studies on the following enzymes MMP1, MMP3, MMP9, ADAMS and ADAM10 according to the same protocol as that described for the TACE enzyme in example 28 but with different substrates (MMP R&D system reference: P126-990 and ADAM R&D system reference: ES003).
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1
InChIKey: CCAWRGNYALGPQH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.52, ALogP 5.52, HBA 4, HBD 3, PSA 87.3, QED 0.43
Compound (SMILES): Nc1c[nH]c(=O)c2cc(-c3ccccc3)sc12
InChIKey: FBVOPOZVLBHOHR-UHFFFAOYSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of full length human fusion His6 tagged PRL3 expressed in Escherichia coli using TAMRA-Thr-Ala-Asp-Ile-Tyr(PO3H2)-Glu-NH2 substrate by immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 242.3, ALogP 2.84, HBA 3, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5cccnc5)CC4)c(C)c3)c2cc1OC
InChIKey: FEGRSUIQAKRFCI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 93.49, QED 0.48
Compound (SMILES): COc1cc2nncc(-c3cnc(N4CCC(O)(c5ccc(F)nc5)CC4)c(C)c3)c2cc1OC
InChIKey: HERYOHUMBQWYLK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B pre-incubated for 5 mins before [3H]cAMP substrate addition and measured 20 mins post substrate addition by scintillation proximity assay
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 475.52, ALogP 4.04, HBA 8, HBD 1, PSA 93.49, QED 0.43
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PNXHUKPFSGHNBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human TC28 cells assessed as inhibition of IL-1-induced PGE2 production incubated for 20 mins prior to IL-1 challenge measured after 24 hrs by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.37, ALogP 4.28, HBA 3, HBD 1, PSA 62.12, QED 0.76
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: KDXXYHDZDWLQGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human TC28 cells assessed as inhibition of IL-1-induced PGE2 production incubated for 20 mins prior to IL-1 challenge measured after 24 hrs by ELISA
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.36, ALogP 3.68, HBA 4, HBD 1, PSA 75.01, QED 0.77
Compound (SMILES): N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncn2)cc1
InChIKey: OLIKAINVOFFOAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human TC28 cells assessed as inhibition of IL-1-induced PGE2 production incubated for 20 mins prior to IL-1 challenge measured after 24 hrs by ELISA
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.35, ALogP 3.07, HBA 5, HBD 1, PSA 87.9, QED 0.78
Compound (SMILES): CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1
InChIKey: MOBKKWWSLMVASV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha in human TC28 cells assessed as inhibition of IL-1-induced PGE2 production incubated for 20 mins prior to IL-1 challenge measured after 24 hrs by ELISA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.54, ALogP 3.64, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1
InChIKey: RHFIAUKMKYHHFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.5, ALogP 3.52, HBA 7, HBD 1, PSA 77.31, QED 0.76
Compound (SMILES): C[C@H]1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIKey: WVOMGQLDVCJODR-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 317.4, ALogP 3.73, HBA 4, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): CCN(CC)c1ncnc2[nH]cc(-c3cccc(C#N)c3)c12
InChIKey: CHQSECXFXGQREC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.36, ALogP 3.34, HBA 4, HBD 1, PSA 68.6, QED 0.8
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: BHTWDJBVZQBRKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of human recombinant MST2 using Ser/Thr peptide 7 substrate after 45 mins by Z-Lyte assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.34, ALogP 2.33, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): c1ccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1
InChIKey: MUOUHNBOXJIELS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: QZZMUIJVVAGHJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 310.36, ALogP 2.47, HBA 5, HBD 1, PSA 63.27, QED 0.8
Compound (SMILES): Clc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: ONFLVQULIQDDSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.78, ALogP 3.11, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1F
InChIKey: YIDVVQGSCVWPGO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.33, ALogP 2.47, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIKey: ABPMTNUZKFZRKL-DYLHXGEVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a after 10 to 120 mins
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.61, ALogP 4.37, HBA 5, HBD 4, PSA 122.71, QED 0.32
Compound (SMILES): Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cn1
InChIKey: VNWKCLDQBNSJJO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.32, ALogP 1.19, HBA 6, HBD 1, PSA 71.86, QED 0.77
Compound (SMILES): C[C@H]1CN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CCO1
InChIKey: PFFIEMXZEROLOA-LBPRGKRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 319.37, ALogP 2.72, HBA 5, HBD 1, PSA 77.83, QED 0.79
Compound (SMILES): Cc1noc(C2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)n1
InChIKey: YSXZVUXTUVKHPF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lantha Screen Technology Assay: LRRK2 kinase activity was measured using Lantha Screen technology from Invitrogen. GST-tagged truncated LRRK2 from Invitrogen (Cat # PV4874) was incubated with a fluorescein-labeled peptide substrate based upon ezrin/radixin/moesin (ERM), also known as LRRKtide (Invitrogen cat #PR8976A), in the presence of a dose response of compound. Upon completion, the assay was stopped and detected with a terbium labeled anti-phospho-ERM antibody (Invitrogen, cat #PR8975A). The assay was carried out under the following protocol: 3 uL of a working solution of substrate (233 nM LRRKtide, 117 uM ATP) prepared in assay buffer (50 mM HEEPES, pH 7.5, 3 mM MgCl2, with 2 mM DTT and 0.01% Brij35 added fresh) was added to a low volume Greiner 384-well plate. The compound dose response was prepared by diluting compound to a top concentration of 3.16 mM in 100% DMSO and serial diluted by half-log in DMSO 11 times. Aliquots (3.5 uL) of the 100% DMSO dose response were mixed with 46.5 uL water.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 387.4, ALogP 2.77, HBA 8, HBD 1, PSA 116.75, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: QNOOVTZVMOOSAW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of poly-histidine tagged full length recombinant aurora A (unknown origin) assessed as phosphorylation of NuMA-histidine substrate by scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.54, ALogP 5.38, HBA 7, HBD 3, PSA 113.01, QED 0.33
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-QFIPXVFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length His-tagged human Aurora A expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (508-1124) by time resolved fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-JXAWBTAJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by KINOMEScan assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): O=C(O/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccco1
InChIKey: WBSWWONMTZEOGS-NKFKGCMQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by KINOMEScan assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 341.33, ALogP 3.81, HBA 6, HBD 0, PSA 77.58, QED 0.36
Compound (SMILES): COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
InChIKey: VMVANPCSWYULOT-QYQHSDTDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by KINOMEScan assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 411.42, ALogP 4.24, HBA 7, HBD 0, PSA 82.9, QED 0.33
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
InChIKey: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by JIP-FP displacement assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 684.79, ALogP 4.68, HBA 8, HBD 4, PSA 163.98, QED 0.13
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VZEONOGFXYTZGT-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr incubation
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr incubation
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIKey: OCZDPFMSAKKNRH-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr incubation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
InChIKey: QYPJBTMRYKRTFG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal GST-tagged human MCL-1 (1 to 23 residues) extracted from Escherichia coli BL21 (DE3) by TR-FRET assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 510.16, ALogP 6.29, HBA 5, HBD 3, PSA 95.32, QED 0.28
Compound (SMILES): Nc1ncc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: ZTWXZFSVBMVSQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.43, ALogP 5.09, HBA 4, HBD 2, PSA 67.59, QED 0.47
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: UQZFPLZZLBNFOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)s1
InChIKey: ULCBWFFBEDGJOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.35, ALogP 4.21, HBA 4, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCCC5)n4)c3c2)s1
InChIKey: WHKBERSELXLKHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 2 hrs by HTRF method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.46, ALogP 3.93, HBA 6, HBD 2, PSA 83.72, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCOCC5)n4)c3c2)s1
InChIKey: PHEIFHNTKMTUTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Enzyme Assay: The assay for the determination of Pim activity is based on the formation of phosphorylated biotinylated-BAD peptide at the Serine 112 residue (S112) and employs HTRF® (homogeneous time resolved fluorescence) technology to detect the product in a 96-well plate format. The phosphorylation of biotinylated-BAD (S112) peptide by full length recombinant Pim-1, Pim-2, or Pim-3 protein was detected with streptavidin:Allophycocyanin (APC) conjugate and a europium (Eu) labeled antibody directed against phosphorylated-BAD (S112). Excitation of Eu by a high energy laser light (337 nm) leads to a transfer of energy to the APC molecule, and results in an emission at 665 nm. The fluorescence is directly proportional to the amount of phosphorylated BAD peptide present in the reaction.Compounds were prepared in DMSO by conducting 3-fold serial dilutions to give a 10-point dosing curve having a high dose of 1 uM. A reference compound was included on each assay plate in order to validate that plate; on
Measurement: IC50 = 44.36 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.46, ALogP 3.17, HBA 7, HBD 2, PSA 92.95, QED 0.57
Compound (SMILES): CC(C)Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: OLWSXGZFLPJRBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant PIM3 (unknown origin) using biotinylated-BAD peptide as substrate assessed as phosphorylation at serine 112 after 45 mins by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.45, ALogP 4.15, HBA 6, HBD 3, PSA 92.51, QED 0.51
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCC5)n4)c3c2)s1
InChIKey: LYSVYDGAEVIKAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 in human U2OS cells assessed as phosphorylation of BAD
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.49, ALogP 4.69, HBA 6, HBD 3, PSA 92.51, QED 0.48