lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)NCC(F)(F)F
InChIKey: UUJVQLCCCVFYKS-QCPUYCGNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Pharmacological Assay: Gamma-secretase activity was determined as described by Zhang et al. (Biochemistry, 40(16), 5049-5055, 2001).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 571.49, ALogP 5.53, HBA 4, HBD 1, PSA 72.47, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cn3nc4ccccn4c3=S)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RYJFPOBCDJEKHC-LHKMKVQPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 73192 nM (pChEMBL 4.136000156402588)
Descriptors: MW 437.91, ALogP 1.08, HBA 9, HBD 4, PSA 112.38, QED 0.45
Compound (SMILES): N#CC1(c2ccc3nn(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)c(=O)n3c2)CC1
InChIKey: KVJGKCOSALLNCU-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 486.91, ALogP 0.27, HBA 10, HBD 4, PSA 153.24, QED 0.4
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2cc(CO)ccn12
InChIKey: ANSRYESNICIUTO-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 451.86, ALogP -0.8, HBA 10, HBD 5, PSA 149.68, QED 0.34
Compound (SMILES): O=c1n(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nc2ccc(CCO)cn12
InChIKey: BMPIZZNTXSLNRP-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 465.89, ALogP -0.75, HBA 10, HBD 5, PSA 149.68, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4ncnn4c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JTHHRYPNHBFNSJ-FTWQHDNSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 405.84, ALogP 0.49, HBA 8, HBD 4, PSA 120.34, QED 0.5
Compound (SMILES): O=c1c2ccoc2ccn1Cc1cc(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIKey: XHQVCUKBFHSDGW-DQROZCCUSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 71535 nM (pChEMBL 4.139999866485596)
Descriptors: MW 421.83, ALogP 0.81, HBA 8, HBD 4, PSA 125.29, QED 0.49
Compound (SMILES): O=c1n(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)cc(O)n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: QVHIGCTZFISHPB-RZJQWKCISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 705.21, ALogP 4.94, HBA 9, HBD 5, PSA 137.31, QED 0.13
Compound (SMILES): CCn1c(O)cn(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O
InChIKey: AXUCXXQOQCABAR-IFPLKCGESA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 17483 nM (pChEMBL 4.760000228881836)
Descriptors: MW 490.94, ALogP 1.12, HBA 9, HBD 5, PSA 137.31, QED 0.35
Compound (SMILES): Cn1cc(O)n(-c2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O
InChIKey: YAXMQUVCQIAQIZ-JQQDRUSQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.91, ALogP 0.64, HBA 9, HBD 5, PSA 137.31, QED 0.36
Compound (SMILES): CC(C)n1c(O)cn(-c2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)c1=O
InChIKey: MZQPUTQOHHNBIN-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 35380 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.97, ALogP 1.68, HBA 9, HBD 5, PSA 137.31, QED 0.34
Compound (SMILES): CN1C(=O)N(c2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)C(C)(C)C1=O
InChIKey: HABYXVNLBFTCAL-VEIQOZLZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: In Vitro Assay: The inhibitory activity of the compounds of this invention against the SGLT-1 or SGLT-2 transporters.
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 504.97, ALogP 1.62, HBA 7, HBD 4, PSA 130.77, QED 0.46
Compound (SMILES): c1cc(NC2CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BIOQJVDMPGUPRM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 344.42, ALogP 3.11, HBA 6, HBD 2, PSA 67.14, QED 0.6
Compound (SMILES): CC1(C)CC(Nc2cccc3ccc(-c4nnc5ccccn45)nc23)CC(C)(C)N1
InChIKey: DFESSBPVKHYBNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.53, ALogP 4.67, HBA 6, HBD 2, PSA 67.14, QED 0.52
Compound (SMILES): OC1CCC(Nc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: UGCCFJQVUHNGIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.43, ALogP 3.66, HBA 6, HBD 2, PSA 75.34, QED 0.58
Compound (SMILES): c1cc(N[C@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BNRNYCUKAUITIW-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 330.4, ALogP 2.72, HBA 6, HBD 2, PSA 67.14, QED 0.6
Compound (SMILES): c1cc(N[C@@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BNRNYCUKAUITIW-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.4, ALogP 2.72, HBA 6, HBD 2, PSA 67.14, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: VITNSTILUOCOPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.5, ALogP 4.27, HBA 7, HBD 2, PSA 93.44, QED 0.45
Compound (SMILES): NCCCNc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: HJXCXBOFPAHSQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.38, ALogP 2.71, HBA 6, HBD 2, PSA 81.13, QED 0.55
Compound (SMILES): CC(C)CCN(CCCN)c1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: JVJPYYIBTFDZRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.52, ALogP 4.15, HBA 6, HBD 1, PSA 72.34, QED 0.49
Compound (SMILES): c1cc(OC2CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: URCZAWFHBYABKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 345.41, ALogP 3.08, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): NCCCOc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: LLIAUBZSOICLJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.37, ALogP 2.67, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): c1cc(O[C@@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: RHBRUYKHEGUGEJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 331.38, ALogP 2.69, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): c1cc(O[C@H]2CCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: RHBRUYKHEGUGEJ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 331.38, ALogP 2.69, HBA 6, HBD 1, PSA 64.34, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1
InChIKey: TUVUDUBDRIEBRL-RDJZCZTQSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PIM-2 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 4 uM [gamma-33P] ATP (20 uCi/mL), 1.0 uM PIM2tide and 1.5 nM PIM-2 in place of PIM-1.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.44, ALogP 2.62, HBA 8, HBD 1, PSA 90.64, QED 0.52
Compound (SMILES): c1cc(OCC2CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: CAZNIOSROXHNKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): c1cc(OCCC2CCCCN2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: DIIUODQRBMKWMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 373.46, ALogP 3.86, HBA 6, HBD 1, PSA 64.34, QED 0.58
Compound (SMILES): c1cc(OCC2CCCNC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: FUGPTCJAZZYCRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.43, ALogP 3.32, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): NC1CCC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: QFYWUMPWXIJTRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 359.43, ALogP 3.59, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CC(C)(CN)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: WEOAONDYUSMONB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 347.42, ALogP 3.31, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CC(C)(CO)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12
InChIKey: HQKQOEMBHUHWCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 377.45, ALogP 2.8, HBA 7, HBD 2, PSA 98.56, QED 0.54
Compound (SMILES): CC(C)COc1cccc2ccc(-c3nnc4cc(CN)ccn34)nc12
InChIKey: ANXPRWZUQDZBMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 347.42, ALogP 3.44, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CN(C)CC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: DWCALHBDVWAIKM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.48, ALogP 3.91, HBA 6, HBD 0, PSA 55.55, QED 0.51
Compound (SMILES): OCC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: CWRBSZWGCCMVST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.39, ALogP 3.1, HBA 6, HBD 1, PSA 72.54, QED 0.6
Compound (SMILES): CC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CUWBXIFJTGMJHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 332.41, ALogP 4.37, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CC(C)(CO)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: QDMRXIVSBQLTQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.41, ALogP 3.34, HBA 6, HBD 1, PSA 72.54, QED 0.6
Compound (SMILES): F[C@H]1CNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: ZXQIHLJIAWEHOF-LBAUFKAWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.4, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): F[C@@H]1CNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: ZXQIHLJIAWEHOF-IURRXHLWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.4, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CCNCC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CPSNZCXBWOPDKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.48, ALogP 3.96, HBA 6, HBD 1, PSA 64.34, QED 0.53
Compound (SMILES): CNCC(C)(C)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: XKKPUVJVSGGFGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.45, ALogP 3.57, HBA 6, HBD 1, PSA 64.34, QED 0.57
Compound (SMILES): c1cc(OC2CC3CCC(C2)N3)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: OPXDNPAGMKMBTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.44, ALogP 3.61, HBA 6, HBD 1, PSA 64.34, QED 0.6
Compound (SMILES): CCC(Oc1cccc2ccc(-c3nnc4ccccn34)nc12)[C@@H](CC)CN
InChIKey: AZSRVVPUAZTMAY-BUSXIPJBSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.48, ALogP 4.09, HBA 6, HBD 1, PSA 78.33, QED 0.53
Compound (SMILES): CCC(Oc1cccc2ccc(-c3nnc4ccccn34)nc12)[C@H](CC)CN
InChIKey: AZSRVVPUAZTMAY-NNJIEVJOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.48, ALogP 4.09, HBA 6, HBD 1, PSA 78.33, QED 0.53
Compound (SMILES): CC[C@@H](CN)C(C)Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: LIVUQZJIYLMRNO-LOACHALJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.45, ALogP 3.7, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): CC[C@H](CN)C(C)Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: LIVUQZJIYLMRNO-YSSOQSIOSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.45, ALogP 3.7, HBA 6, HBD 1, PSA 78.33, QED 0.57
Compound (SMILES): CCCC(Oc1cccc2ccc(-c3nnc4ccccn34)nc12)[C@@H](CC)CN
InChIKey: UZUNZLBTOKJXFM-UCFFOFKASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.5, ALogP 4.48, HBA 6, HBD 1, PSA 78.33, QED 0.48
Compound (SMILES): CCCC(Oc1cccc2ccc(-c3nnc4ccccn34)nc12)[C@H](CC)CN
InChIKey: UZUNZLBTOKJXFM-VTBWFHPJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 4.48, HBA 6, HBD 1, PSA 78.33, QED 0.48
Compound (SMILES): CC(C)(CN)COc1cc(F)cc2ccc(-c3nnc4ccccn34)nc12
InChIKey: NIPDJBAMYWKEHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 365.41, ALogP 3.45, HBA 6, HBD 1, PSA 78.33, QED 0.59
Compound (SMILES): NC(=O)N1CCC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1
InChIKey: QTMIZGAYEHCXKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.43, ALogP 2.87, HBA 6, HBD 1, PSA 98.64, QED 0.58
Compound (SMILES): NCC(F)(F)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: AVHYIXDAOCBQIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.35, ALogP 2.92, HBA 6, HBD 1, PSA 78.33, QED 0.6
Compound (SMILES): CC(C)(CN)COc1ccc(F)c2ccc(-c3nnc4ccccn34)nc12
InChIKey: NQMGIRXTZPKONK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 365.41, ALogP 3.45, HBA 6, HBD 1, PSA 78.33, QED 0.59
Compound (SMILES): c1cncc(COc2cccc3ccc(-c4nnc5ccccn45)nc23)c1
InChIKey: UDUHUPMKTQPDJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): c1cc(OCc2ccncc2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: BRKBEUWDJQDKTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.39, ALogP 3.92, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): FC1CCNCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: CBZNDVANLGVAAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): FC1CNCCCC1Oc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: KDDDVGDVYWKNOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.42, ALogP 3.41, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): c1cc(OC2CCCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: FMCHSBJRGSMUTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.43, ALogP 3.47, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): CN(C)C(=O)[C@@H]1CC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1
InChIKey: NXZWFFIZPRXGPO-DAFXYXGESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 416.49, ALogP 2.53, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): CON(C)C(=O)[C@@H]1CC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1
InChIKey: SZEWRLXOHSKGEK-DAFXYXGESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.48, ALogP 2.46, HBA 8, HBD 1, PSA 93.88, QED 0.48
Compound (SMILES): OC[C@@H]1CC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1
InChIKey: XXSRLUNTWYTWGT-VYRBHSGPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.43, ALogP 2.44, HBA 7, HBD 2, PSA 84.57, QED 0.57
Compound (SMILES): COC[C@@H]1CC(Oc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN1
InChIKey: RUJLVOBTFPKXGV-BHWOMJMDSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.46, ALogP 3.09, HBA 7, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): CC(C)(CN)COc1c(Br)ccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: UHYACKXUWYSKIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.32, ALogP 4.07, HBA 6, HBD 1, PSA 78.33, QED 0.52
Compound (SMILES): Fc1ccc2nnc(-c3ccc4cccc(OC5CCNCC5F)c4n3)n2c1
InChIKey: CTVPSIXLKPKNTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.39, ALogP 3.16, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): Fc1ccn2c(-c3ccc4cccc(OC5CCNCC5F)c4n3)nnc2c1
InChIKey: GMEASXSIOIGYFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 381.39, ALogP 3.16, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): c1cc(OC[C@@H]2CCCN2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: ORWFEWSJBCTIST-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 345.41, ALogP 3.08, HBA 6, HBD 1, PSA 64.34, QED 0.62
Compound (SMILES): OCC(O)COc1cccc2ccc(-c3nnc4ccccn34)nc12
InChIKey: QROPNMPPKCMQAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 336.35, ALogP 1.68, HBA 7, HBD 2, PSA 92.77, QED 0.58
Compound (SMILES): CC(C)(CN)COc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12
InChIKey: YRYBUDFRAMZDPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 426.32, ALogP 4.07, HBA 6, HBD 1, PSA 78.33, QED 0.52
Compound (SMILES): CC(C)(CN)COc1cccc2ccc(-c3nnc4ccc(C5CC5)cn34)nc12
InChIKey: DPNYLXBQKCMOTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 387.49, ALogP 4.19, HBA 6, HBD 1, PSA 78.33, QED 0.54
Compound (SMILES): CC(C)(CN)COc1cccc2ccc(-c3nnc4ccc(-c5ccccc5)cn34)nc12
InChIKey: LLCBENGUWIODIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.52, ALogP 4.98, HBA 6, HBD 1, PSA 78.33, QED 0.42
Compound (SMILES): CC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCNCC1
InChIKey: LIKKMSJYXQMOCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 373.46, ALogP 3.71, HBA 6, HBD 1, PSA 64.34, QED 0.59
Compound (SMILES): CCC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCNCC1
InChIKey: HETPKWYRMKCRBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 387.49, ALogP 4.1, HBA 6, HBD 1, PSA 64.34, QED 0.56
Compound (SMILES): c1cc(OCC2(CC3CC3)CCNCC2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: QJCCGCRBXGFEOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.53, ALogP 4.49, HBA 6, HBD 1, PSA 64.34, QED 0.5
Compound (SMILES): CC(C)C1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCNCC1
InChIKey: GANFQJFXZYPGOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 401.51, ALogP 4.35, HBA 6, HBD 1, PSA 64.34, QED 0.54
Compound (SMILES): OC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCN(Cc2ccccc2)CC1
InChIKey: BXMIWWRRFNMNOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.56, ALogP 4.35, HBA 7, HBD 1, PSA 75.78, QED 0.4
Compound (SMILES): OC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCNCC1
InChIKey: ILKOWNVFKVGQKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 375.43, ALogP 2.44, HBA 7, HBD 2, PSA 84.57, QED 0.57
Compound (SMILES): COC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCNCC1
InChIKey: NNCWGHBKJIEMSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 389.46, ALogP 3.09, HBA 7, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): c1cc(Oc2ccncc2)c2nc(-c3nnc4ccccn34)ccc2c1
InChIKey: LHYMZRAAHMXXAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM-1 Enzyme Assay: The assay for the determination of PIM activity is based on the incorporation of [33P] ATP into PIM2tide substrate and capture of the radiolabeled peptide onto a Whatman P81 (phosphocellulose) filter plate. Assay mixtures contained 35uM [gamma-33P] ATP (20 uCi/mL), 7.5 uM PIM2tide and 0.25 nM PIM-1 in a total volume of 50 pt.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 339.36, ALogP 4.13, HBA 6, HBD 0, PSA 65.2, QED 0.49