lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)C3)cc12
InChIKey: NHLOKTOKJREQAY-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.42, ALogP 3.82, HBA 7, HBD 1, PSA 85.86, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-PSLXWICFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12
InChIKey: PAIABGAVVGLGOL-FATZIPQQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.43, ALogP 3.53, HBA 7, HBD 1, PSA 85.86, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccc3)cc12
InChIKey: HIIPZOQRFDBJLI-VWLOTQADSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 424.44, ALogP 4.64, HBA 6, HBD 1, PSA 82.62, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12
InChIKey: HLFDPFRAZPVEKE-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3cccnc3)cc12
InChIKey: OMUSIEAIODSWLE-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12
InChIKey: JPLLCRNRSHLGBN-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 425.42, ALogP 4.04, HBA 7, HBD 1, PSA 95.51, QED 0.49
Compound (SMILES): Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1
InChIKey: DMYNPXQDQNLGFR-VWLOTQADSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 439.45, ALogP 4.35, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: LEFDLEYZSDTVMO-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIKey: AXYBCGSXWXDRFQ-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.45, ALogP 4.39, HBA 6, HBD 1, PSA 78.96, QED 0.61
Compound (SMILES): Nc1ncc(-c2ccc3[nH]nc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GQCHSJRNLCGUAC-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: ZTWXZFSVBMVSQW-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 = 2710 nM (pChEMBL 5.570000171661377)
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-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 343.42, ALogP 4.48, HBA 5, HBD 2, PSA 80.48, QED 0.49
Compound (SMILES): CNc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: GWSMWULJBQJZOT-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 357.44, ALogP 4.94, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): CSc1nnc(-c2ccc3[nH]cc(-c4cnc5ccccc5c4)c3c2)s1
InChIKey: VUMJPTVXDFKVCI-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 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 374.49, ALogP 5.62, HBA 5, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)s1
InChIKey: ULCBWFFBEDGJOB-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 328.35, ALogP 4.21, HBA 4, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): Nc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: TYUZGXHLSQZYAQ-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 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 308.37, ALogP 2.91, HBA 6, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCCC5)n4)c3c2)s1
InChIKey: WHKBERSELXLKHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
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 = 41.98 nM (pChEMBL 7.380000114440918)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
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 = 729.8 nM (pChEMBL 6.139999866485596)
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-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 = 24 nM (pChEMBL 7.619999885559082)
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-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 376.49, ALogP 4.69, HBA 6, HBD 3, PSA 92.51, QED 0.48
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCCC5)n4)c3c2)s1
InChIKey: UTWVEJOBAALHSL-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 390.52, ALogP 5.08, HBA 6, HBD 3, PSA 92.51, QED 0.45
Compound (SMILES): Nc1cncc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: NVEXZMGIURASMO-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.36, ALogP 2.31, HBA 7, HBD 3, PSA 119.39, QED 0.52
Compound (SMILES): Nc1nnc(-c2ccc3[nH]cc(-c4cncc(N5CCCC5)n4)c3c2)s1
InChIKey: XOVBYWVIFNEHJK-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 = 9 nM (pChEMBL 8.050000190734863)
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-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 = 4 nM (pChEMBL 8.399999618530273)
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-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 = 2 nM (pChEMBL 8.699999809265137)
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-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 = 1 nM (pChEMBL 9)
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-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.5, ALogP 4.47, HBA 7, HBD 3, PSA 105.4, QED 0.47
Compound (SMILES): CC(C)Oc1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1
InChIKey: FLPSOVPOQWHOJV-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 = 7 nM (pChEMBL 8.149999618530273)
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-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 = 41 nM (pChEMBL 7.389999866485596)
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-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 = 18 nM (pChEMBL 7.75)
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-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 = 28 nM (pChEMBL 7.550000190734863)
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-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 = 185.31 nM (pChEMBL 6.730000019073486)
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-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.46, ALogP 4.05, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CC(C)Oc1cnc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)cn1
InChIKey: QWRKVKFVRKHBNP-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.42, ALogP 3.51, HBA 7, HBD 2, PSA 102.6, QED 0.58
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 525.65, ALogP 3.71, HBA 6, HBD 1, PSA 101.65, QED 0.53
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccccc2)nc1F
InChIKey: OKKAKGFUYCJYOI-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 442.43, ALogP 4.78, HBA 6, HBD 1, PSA 82.62, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2)nc1F
InChIKey: XUNTYCYZPLKVGS-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccncc2)nc1F
InChIKey: NQBWLDXCDRHLCJ-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 443.41, ALogP 4.18, HBA 7, HBD 1, PSA 95.51, QED 0.47
Compound (SMILES): Cc1ccc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)cn1
InChIKey: ZULSSRSYNYTFLW-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.44, ALogP 4.49, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1
InChIKey: WOPYKMCXINJTDC-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 457.44, ALogP 4.49, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2F)nc1F
InChIKey: RBPRSPHHAIPMOL-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.4, ALogP 4.32, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccc(F)nc2)nc1F
InChIKey: PCZDHXCSCIKBGH-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.4, ALogP 4.32, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccnc(F)c2)nc1F
InChIKey: PJZKRIUYQAGJRH-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.4, ALogP 4.32, HBA 7, HBD 1, PSA 95.51, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=COCCC2)nc1F
InChIKey: CXEKKMGVKYONSU-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.43, ALogP 4.27, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCCO2)nc1F
InChIKey: QTGBHMFEKAKYCO-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.43, ALogP 4.27, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3ncccc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F
InChIKey: HGRWHBQLRXWSLV-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.43, ALogP 3.92, HBA 7, HBD 1, PSA 91.85, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCOCC2)nc1F
InChIKey: NNDVCBXULMNGBZ-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 448.43, ALogP 3.92, HBA 7, HBD 1, PSA 91.85, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCCOC2)nc1F
InChIKey: PUMHGEYDOSEWHZ-UUTCKOJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 450.45, ALogP 4.01, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2CCOCC2)nc1F
InChIKey: GKNHZGHUSLOLRK-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 450.45, ALogP 4.01, HBA 7, HBD 1, PSA 91.85, QED 0.59
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCOCC2)nc1F
InChIKey: YXVGXICENHFHAT-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 451.43, ALogP 2.95, HBA 8, HBD 1, PSA 95.09, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)CC2)nc1F
InChIKey: XOMCGKPPVIBCNC-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.44, ALogP 4.35, HBA 7, HBD 1, PSA 85.86, QED 0.43
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CCC(F)(F)C2)nc1F
InChIKey: MDAFIYVGUWJYCU-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 471.41, ALogP 3.96, HBA 7, HBD 1, PSA 85.86, QED 0.45
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(N2CC[C@@H](F)C2)nc1F
InChIKey: COHIPDDBYDBFPY-ZLOXQWCVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 453.42, ALogP 3.66, HBA 7, HBD 1, PSA 85.86, QED 0.6
Compound (SMILES): Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)on1
InChIKey: XCKMTTIMJCPQJO-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 447.4, ALogP 4.08, HBA 8, HBD 1, PSA 108.65, QED 0.46
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 nM (pChEMBL 7.460000038146973)
Descriptors: MW 708.82, ALogP 4.05, HBA 13, HBD 4, PSA 194.9, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)CCc1cccc2c1CC(=O)N2
InChIKey: WCZVRYOCPPENFW-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.84, ALogP 6.37, HBA 5, HBD 3, PSA 99.77, QED 0.15
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 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 nM (pChEMBL 7.75)
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 = 110 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 = 41 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 = 1072 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 = 437 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 = 135 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 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 nM (pChEMBL 7.5)
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 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 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 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 = 1514 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 = 59 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 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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
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 = 238 nM (pChEMBL 6.619999885559082)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length C-terminal His-tagged human HDAC3 expressed in baculovirus expression system using (Arg-His-Lys-Lys(Ac)) as substrate by plate reader analysis
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 231.17, ALogP 2.22, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CNc1cc(C)cc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)n1
InChIKey: BRINXWNTHLFLSM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.52, ALogP 4.16, HBA 5, HBD 2, PSA 87.62, QED 0.64
Compound (SMILES): Cc1cc(N)nc(CCc2cc(C#N)cc(NCCc3ccccn3)c2)c1
InChIKey: MPQMVSXQSZLJJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 357.46, ALogP 3.68, HBA 5, HBD 2, PSA 87.62, QED 0.67
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CN)cc(CCc3ccc4cc[nH]c4n3)c2)c1
InChIKey: WRRLIUHCTMZNNL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.52, ALogP 3.88, HBA 4, HBD 3, PSA 93.61, QED 0.45
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: SFRMZQRVZHWXHO-MWQOACSISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in HEK293 cell microsomal fraction
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 457.58, ALogP 2.95, HBA 6, HBD 2, PSA 92.49, QED 0.73
Compound (SMILES): N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1.O
InChIKey: MBZWOQRTHFWTTJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 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 = 1905.46 nM (pChEMBL 5.71999979019165)
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: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 438.5, ALogP 2.49, HBA 7, HBD 1, PSA 132.68, QED 0.41
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ncccc2c1
InChIKey: IAYNMADNUFPUBT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.36, ALogP 2.95, HBA 6, HBD 1, PSA 111.43, QED 0.55
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: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 16700 nM (pChEMBL 4.78000020980835)
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: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.43, ALogP 2.38, HBA 8, HBD 1, PSA 149.75, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(Nc3cc(Cl)ccc3O)nc3ccccc23)CC1
InChIKey: TWGZFJFLAXFGDI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 530.44, ALogP 4.9, HBA 7, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3cccc4cccnc34)ccc21
InChIKey: MEYQDWAOCLDIAW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.44, ALogP 3.81, HBA 5, HBD 1, PSA 93.2, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(O)cc2cccnc12)c1ccc(Cl)s1
InChIKey: JJLXMIHSIBDIDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
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: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 10500 nM (pChEMBL 4.980000019073486)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 641.62, ALogP 6.11, HBA 5, HBD 2, PSA 102.58, QED 0.3
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: FVEDETFZSIPJEW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.36, ALogP 2.62, HBA 4, HBD 2, PSA 85.08, QED 0.73
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: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.26, ALogP 3.57, HBA 5, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc2ccccc2c1
InChIKey: MAZMYJGUAOTQGL-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.4, ALogP 4.19, HBA 3, HBD 1, PSA 59.06, QED 0.61