lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(CO)CC3)nc12
InChIKey: MOYYBEGTRKBZRW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.26, ALogP 2.89, HBA 7, HBD 1, PSA 89.61, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C)nc12
InChIKey: XCESBICUUKSBAJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.19, ALogP 3.17, HBA 6, HBD 0, PSA 69.38, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: RXWSJDXSBKUPQU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 421.24, ALogP 2.98, HBA 7, HBD 1, PSA 106.68, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)N4CCOCC4)CC3)nc12
InChIKey: ZMTLJBBFLKCDCR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.35, ALogP 2.76, HBA 8, HBD 0, PSA 98.92, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCc4ccccc4)CC3)nc12
InChIKey: IWAKHHHIIHQNAK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 510.38, ALogP 4.21, HBA 7, HBD 1, PSA 98.48, QED 0.36
Compound (SMILES): CCCNC(=O)C1(c2nc3c(OC)ccc(C(=O)Cc4c(Cl)cncc4Cl)n3n2)CC1
InChIKey: BXWARFIULIATIE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 462.34, ALogP 3.42, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCc4ccccn4)CC3)nc12
InChIKey: RSUNKVROVYIJRB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.37, ALogP 3.61, HBA 8, HBD 1, PSA 111.37, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCc4cccnc4)CC3)nc12
InChIKey: JACNHUODHLHMPV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 511.37, ALogP 3.61, HBA 8, HBD 1, PSA 111.37, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCc4ccncc4)CC3)nc12
InChIKey: QTIJSLZPMRPYHB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 511.37, ALogP 3.61, HBA 8, HBD 1, PSA 111.37, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NCC(C)(C)C)CC3)nc12
InChIKey: PIEWYNAWBZBZHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.39, ALogP 4.06, HBA 7, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NC4CCCC4)CC3)nc12
InChIKey: YMJNTNQEXZNODN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 488.38, ALogP 3.96, HBA 7, HBD 1, PSA 98.48, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(=O)NC(C)C)CC3)nc12
InChIKey: BSWGHDDDYLHRNH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.34, ALogP 3.42, HBA 7, HBD 1, PSA 98.48, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(C(N)=O)CC3)nc12
InChIKey: RMUKYTGPHMFJTJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.26, ALogP 2.38, HBA 7, HBD 1, PSA 112.47, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)n2nc(C3(CNCc4ccccc4)CC3)nc12
InChIKey: OONPKAUSYOVNRC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 496.4, ALogP 4.69, HBA 7, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Cc2cnccn2)n2nc(C3(CO)CC3)nc12
InChIKey: AMOMRXHAKFGPAA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 339.36, ALogP 0.98, HBA 8, HBD 1, PSA 102.5, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Cc2ccnc3ccccc23)n2nc(C3(CO)CC3)nc12
InChIKey: STKNBMVQBHIVNK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 388.43, ALogP 2.74, HBA 7, HBD 1, PSA 89.61, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Cc2ccncc2)n2nc(C3(CO)CC3)nc12
InChIKey: DXSMZHHSVJSGHW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 338.37, ALogP 1.58, HBA 7, HBD 1, PSA 89.61, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Cc2c(Br)cncc2Br)n2nc(C3(CO)CC3)nc12
InChIKey: YDYODAPREUATFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.16, ALogP 3.11, HBA 7, HBD 1, PSA 89.61, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Cc2ccncc2Br)n2nc(C3(CO)CC3)nc12
InChIKey: FHOGNKLDDSTAPF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.26, ALogP 2.34, HBA 7, HBD 1, PSA 89.61, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Cc2ccnc(C#N)c2)n2nc(C3(CO)CC3)nc12
InChIKey: VKSXOKUXEVIAHP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 363.38, ALogP 1.45, HBA 8, HBD 1, PSA 113.4, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Cc2nccnc2Cl)n2nc(C3(CO)CC3)nc12
InChIKey: DWZHGDNRHKKIBK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 373.8, ALogP 1.63, HBA 8, HBD 1, PSA 102.5, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Cc2ccccc2Cl)n2nc(C3CC3)nc12
InChIKey: HJESBHUKVRXBCT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 341.8, ALogP 3.69, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Cc2c(Cl)c[n+]([O-])cc2Cl)n2nc(C3CC3)nc12
InChIKey: VFOASTYKEOPXPU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Binding Assay: Human recombinant PDE4 (Gene bank accession no NM006203) was incubated for 1 hour with the test compound at concentrations up to 10 μM, with cAMP (1x10-5M), and with a low amount (0.021 MBq) of radioactively labelled cAMP. At the end of the incubation, the cleavage of the substrate was evaluated by the binding of the AMP product to SPA beads, which generate chemo luminescence when bound to the radioactive tracer. The AMP product inhibited the binding of the radioactive tracer to the beads, and the luminescent signal was competed.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.23, ALogP 2.98, HBA 6, HBD 0, PSA 83.43, QED 0.38
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: DRSGGAHSPDXOOW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP 3.66, HBA 6, HBD 2, PSA 84.14, QED 0.68
Compound (SMILES): N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1O
InChIKey: LQASHUDUJOBHMP-CXAGYDPISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.47, ALogP 2.63, HBA 7, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1F
InChIKey: QQRNXNZMTIFVNK-BXUZGUMPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.46, ALogP 3.61, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): N[C@H]1C[C@@H](O)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: PRLYAWMVWDZNRR-NWDGAFQWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.47, ALogP 2.63, HBA 7, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O
InChIKey: LQASHUDUJOBHMP-DYVFJYSZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.47, ALogP 2.63, HBA 7, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): COC1CCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1N
InChIKey: RWRRKKBGTAZXGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.5, ALogP 3.29, HBA 7, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): CO[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: WXIKUAVDMWNARE-QWHCGFSZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.5, ALogP 3.29, HBA 7, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): N[C@H]1C[C@H](O)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: PRLYAWMVWDZNRR-RYUDHWBXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.47, ALogP 2.63, HBA 7, HBD 3, PSA 104.37, QED 0.59
Compound (SMILES): N[C@H]1C[C@H](OC(=O)c2ccccc2)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: TUBFODOWKUPMBD-ROUUACIJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 535.58, ALogP 4.5, HBA 8, HBD 2, PSA 110.44, QED 0.35
Compound (SMILES): N[C@H]1C[C@@H](F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: FVRMTRYCXIUJEB-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.46, ALogP 3.61, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1
InChIKey: XDPJTYJYUSGOBW-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 385.54, ALogP 3.77, HBA 6, HBD 2, PSA 84.14, QED 0.84
Compound (SMILES): NC1CC(CO)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: HKOKUJNLAMXOED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.5, ALogP 2.88, HBA 7, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): CC1CC(N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: XTWKGZGHOUXMKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.5, ALogP 3.91, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: PAWYDNPYJNAJHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.47, ALogP 4.45, HBA 6, HBD 2, PSA 84.14, QED 0.54
Compound (SMILES): NC1CC(CF)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: WROQCXULSBZMCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.49, ALogP 3.86, HBA 6, HBD 2, PSA 84.14, QED 0.62
Compound (SMILES): N[C@H]1C[C@H](F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: FVRMTRYCXIUJEB-RYUDHWBXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.46, ALogP 3.61, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): NC1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CCC1Cl
InChIKey: IVDRVWFOHOJDBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.91, ALogP 3.88, HBA 6, HBD 2, PSA 84.14, QED 0.59
Compound (SMILES): CC1CCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1N
InChIKey: ROJUIQFJWVBSKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.5, ALogP 3.91, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CC1CC(N)CN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1
InChIKey: XFKAPHNFSNSIFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.56, ALogP 4.01, HBA 6, HBD 2, PSA 84.14, QED 0.81
Compound (SMILES): NC1CC(C(F)(F)F)CN(c2ccncc2NC(=O)c2csc(C3CCCCC3)n2)C1
InChIKey: PAWYOAJXAZJAQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.53, ALogP 4.55, HBA 6, HBD 2, PSA 84.14, QED 0.71
Compound (SMILES): CO[C@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: WXIKUAVDMWNARE-STQMWFEESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.5, ALogP 3.29, HBA 7, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): CCO[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIKey: DHNGJAGYNYNKKJ-UONOGXRCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate. Compounds to be tested are dissolved in 100% DMSO and directly distributed into white 384-well plates at 0.5 μl per well. To start the reaction, 10 μl of 5 nM Pim1 kinase and 80 μM BAD peptide (RSRHSSYPAGT-OH) in assay buffer (50 mM HEPES pH 7.5, 5 mM MgCl2, and 1 mM DTT, 0.05% BSA) is added into each well. After 15 minutes, 10 μl of 40 μM ATP in assay buffer is added. Final assay concentrations are 2.5 nM PIM1, 20 μM ATP, 40 μM BAD peptide and 2.5% DMSO. The reaction is performed until approximately 50% of the ATP is depleted, then stopped with the addition of 20 μl KinaseGlo Plus (Promega Corporation) solution. The stopped reaction is incubated for 10 minutes and the remaining ATP detected via luminescence on the Victor2 (Perkin Elmer).
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.52, ALogP 3.68, HBA 7, HBD 2, PSA 93.37, QED 0.58