lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)NCC1CCNCC1
InChIKey: HLGCJUYCTCUYSH-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.41, ALogP 1.25, HBA 3, HBD 3, PSA 53.16, QED 0.74
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: JVXIYDJULSGMQC-OAGGEKHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 287.41, ALogP 1.29, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): N[C@H]1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: NUURPFAEDXBWKM-MJBXVCDLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 259.35, ALogP 0.69, HBA 3, HBD 2, PSA 58.36, QED 0.84
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)N[C@H]1CCNC1
InChIKey: YQCMOHUTUGHJGQ-MJBXVCDLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 259.35, ALogP 0.61, HBA 3, HBD 3, PSA 53.16, QED 0.73
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: SKTQIQYMZNOSSS-CABCVRRESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 273.38, ALogP 0.91, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: NSALIPKFTPKQSE-CVEARBPZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.41, ALogP 1.3, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: ZRNUJVGIECAKNK-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 335.45, ALogP 2.48, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccccc3)cc2)CC1
InChIKey: YAMSXCOVJUUMCT-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.5, ALogP 2.49, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): O=C(CN[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1)NC1CC1
InChIKey: IUQATBDKBHJKPA-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.44, ALogP 2.99, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(F)c3)cc2)CC1
InChIKey: UVZFOQOOVKBQPL-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 397.49, ALogP 2.62, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(F)cc3)cc2)CC1
InChIKey: BJFYLGUKFXEVPZ-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.49, ALogP 2.62, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(Cl)c3)cc2)CC1
InChIKey: QNNHVLIGVJJWHA-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.95, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(Cl)cc3)cc2)CC1
InChIKey: GZHYLNMRATZHOJ-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 413.95, ALogP 3.14, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3cccc(Br)c3)cc2)CC1
InChIKey: DQXZCSSVESGZKS-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 458.4, ALogP 3.25, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): [C-]#[N+]c1ccc(COc2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: POYHEBRTFTTWSN-PKTZIBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 3.04, HBA 4, HBD 1, PSA 49.17, QED 0.72
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCCc3ccccc3)cc2)CC1
InChIKey: FBBKGIPZEPDFEV-PKTZIBPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.53, ALogP 2.53, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)CC1
InChIKey: DWZYLYAWRPZLTO-IZLXSDGUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.6, ALogP 4.15, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccccc3)cc2)CC1
InChIKey: MRCTVBITZXGRNL-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 349.48, ALogP 2.57, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccnc3)cc2)CC1
InChIKey: AJPZFGUJBLWPFR-UXHICEINSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.47, ALogP 1.97, HBA 4, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): COc1cccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)c1
InChIKey: MSZMRGOZLUCVDL-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 379.5, ALogP 2.58, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): COc1ccc(-c2ccc([C@H]3C[C@@H]3NCC(=O)N3CCN(C)CC3)cc2)cc1
InChIKey: POFWVGANSQWTST-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 379.5, ALogP 2.58, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIKey: NMMOMPSSJOYQTJ-YADHBBJMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 374.49, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIKey: LQNHXDWVGGGLNG-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.49, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIKey: WGLVPIRLBHQGOX-RTWAWAEBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.47, ALogP 2.71, HBA 3, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCCCC4)cc3)n2n1)C1CC1
InChIKey: AVZGDBBFBCYTDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 6449 nM (pChEMBL 5.190000057220459)
Descriptors: MW 375.48, ALogP 3.73, HBA 5, HBD 1, PSA 62.53, QED 0.74
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: PKHGHFKYJBSJNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 7731 nM (pChEMBL 5.110000133514404)
Descriptors: MW 418.5, ALogP 2.44, HBA 6, HBD 2, PSA 105.62, QED 0.64
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: XZLHQLMJMSXUMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.5, ALogP 2.41, HBA 6, HBD 1, PSA 82.84, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: WZXWEHPCVGAYTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.5, ALogP 1.62, HBA 7, HBD 1, PSA 113.74, QED 0.66
Compound (SMILES): CC(C)c1nc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)n[nH]1
InChIKey: AUXQFFMCGGOSJT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: In Vitro Inhibition Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining Kiapp, IC50 or percent inhibition values.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.39, ALogP 2.46, HBA 6, HBD 3, PSA 104.4, QED 0.68
Compound (SMILES): Cc1[nH]nc2ccnc(NC3CCOCC3)c12
InChIKey: JMNUYENPXPLSBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 232.29, ALogP 1.86, HBA 4, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: AFTBNZZMNUUEFO-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.78, ALogP 6.24, HBA 9, HBD 3, PSA 125.13, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]nnc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: HYVDZBWKEAFWAG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme Assay: The inhibition of ALK tyrosine kinase activity may be demonstrated using known methods, for example using the recombinant kinase domain of the ALK in analogy to the VEGF-R kinase assay described in J. Wood et al. Cancer Res. 60, 2178-2189 (2000).
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 578.74, ALogP 5.32, HBA 10, HBD 3, PSA 138.02, QED 0.24
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: ZDJFLHCNTGAWQS-JYFHCDHNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 681.51, ALogP 7.16, HBA 3, HBD 0, PSA 64.17, QED 0.32
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC[C@@H](N(C)C(=O)Nc3ccc(Cl)cc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIKey: AXYVSTYNMWOVHD-WIOPSUGQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 565.93, ALogP 5.75, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: LIXRIEAGLPGVJF-NRWPOFLRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 667.48, ALogP 6.77, HBA 3, HBD 0, PSA 64.17, QED 0.34
Compound (SMILES): CC(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(Cl)cc(Cl)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIKey: MVWDYFOJQAABRA-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 549.47, ALogP 4.87, HBA 3, HBD 0, PSA 64.17, QED 0.55
Compound (SMILES): CC(=O)N1CCC(C(=O)N2CC(c3ccc(F)cn3)[C@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: OIFPROSOIDRACJ-SYIFMXBLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 617.57, ALogP 5, HBA 4, HBD 0, PSA 77.06, QED 0.45
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CC1
InChIKey: HUBLDDBZWROLJY-JYQZRRITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 646.6, ALogP 6.26, HBA 4, HBD 1, PSA 82.19, QED 0.39
Compound (SMILES): CN(C(=O)N(C)[C@@H]1CN(C(=O)NC2CCOCC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OUYSLNGQLIIZQC-XZOQPEGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 590.54, ALogP 5.71, HBA 3, HBD 1, PSA 65.12, QED 0.46
Compound (SMILES): CN(C(=O)N(C)[C@@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LVKWUNFNJODDPV-XZOQPEGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding Assay: Radioligand receptor binding inhibitory assay using human NK receptor.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 653.62, ALogP 4.52, HBA 4, HBD 0, PSA 84.48, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: WUOBKQMEZQEJEO-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 441.45, ALogP 5.08, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: BZURHWWJXUKIOZ-CNUNAPQTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.46, ALogP 2.66, HBA 7, HBD 4, PSA 124.6, QED 0.46
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: QTLYBRKPIYULQQ-ZNBXLBILSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.47, ALogP 3.72, HBA 6, HBD 4, PSA 121.36, QED 0.46
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ZWERZKRFVLXPIK-APWSAUDXSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.48, ALogP 3.58, HBA 6, HBD 4, PSA 121.36, QED 0.48
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3ccc(O)cc3F)n2)C1
InChIKey: ZGMUXPVXFXTVIK-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.46, ALogP 4.23, HBA 5, HBD 3, PSA 101.13, QED 0.6
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3cc(O)ccc3F)n2)C1
InChIKey: UXBVHGGTBYDTJN-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.46, ALogP 4.23, HBA 5, HBD 3, PSA 101.13, QED 0.6
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3c(F)cc(O)cc3F)n2)C1
InChIKey: XPYWUBKBMVKZNW-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1
InChIKey: YZOMMZUMEUODOX-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1
InChIKey: IDPLHVZCGVXEDH-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 452.51, ALogP 5, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)ccc2F)c1F
InChIKey: GOYXKJXQXYESKZ-JKSUJKDBSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.52, ALogP 5.74, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)CC(C)(C)C3)n2)c1F
InChIKey: ZNTIFAHOYOIGGK-DLBZAZTESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.53, ALogP 5.6, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)n2)c1F
InChIKey: CSMNPMNSCMKFAN-URSPUVDMSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.49, ALogP 3.13, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(F)cc(F)c3F)n2)C1
InChIKey: YNSGZPAZNHHVQL-OCCSQVGLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.43, ALogP 4.94, HBA 4, HBD 2, PSA 80.9, QED 0.44
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)n2)c1F
InChIKey: UPYHXTVTHXTKNF-XCAVEKCSSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 466.53, ALogP 4.44, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O
InChIKey: KDKNXCUSRALRIT-WTBBCNCBSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.52, ALogP 3.06, HBA 6, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1F
InChIKey: UPYHXTVTHXTKNF-NFCWVMPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.53, ALogP 4.44, HBA 5, HBD 3, PSA 101.13, QED 0.52
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F
InChIKey: JXHFSTVXTDOYNC-LDJQZATESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.51, ALogP 4.19, HBA 5, HBD 3, PSA 101.13, QED 0.54
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CCC[C@H](N)C3)n2)c1F
InChIKey: AXPHZYUNEZZRPW-SJORKVTESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 436.51, ALogP 5.22, HBA 4, HBD 2, PSA 80.9, QED 0.57
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CCC[C@H](N)C3)ccc2F)c1F
InChIKey: QGXLCQREBIFJLA-CABCVRRESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.47, ALogP 5.11, HBA 4, HBD 2, PSA 80.9, QED 0.59
Compound (SMILES): CCc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)n2)c1F
InChIKey: IRJSEURWZYHEFR-JQHSSLGASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.53, ALogP 5.47, HBA 4, HBD 2, PSA 80.9, QED 0.54
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
InChIKey: XGXMUOLLOIUNSX-IBRHDDFTSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.48, ALogP 3.27, HBA 6, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: OITXBDUMEJIICF-WTBBCNCBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.48, ALogP 2.68, HBA 6, HBD 3, PSA 104.37, QED 0.6
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2F)C[C@@H](N)[C@@H]1O
InChIKey: PYVZMEJFWXPRBE-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: TWKFMGOCTFDNLY-OIAISFKWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 439.47, ALogP 2.82, HBA 6, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: GNTIXZIMEPMGMD-JWCWZOIMSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.47, ALogP 2.82, HBA 6, HBD 3, PSA 104.37, QED 0.58
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1F
InChIKey: FLESDXZVGOIBKK-IMJJTQAJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.5, ALogP 5.35, HBA 4, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CCC[C@H](N)C3)n2)c1F
InChIKey: QBDOORMZDCRUOU-CVEARBPZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.48, ALogP 4.97, HBA 4, HBD 2, PSA 80.9, QED 0.62
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](N)C[C@H](N)C3)n2)c1F
InChIKey: DQUAKDWLLPATPK-MUJYYYPQSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.49, ALogP 3.9, HBA 5, HBD 3, PSA 106.92, QED 0.57
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)n2)c1F
InChIKey: SCFVVTCJKWYEAW-NWLGYZANSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.51, ALogP 4.18, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)n2)c1F
InChIKey: SCFVVTCJKWYEAW-IIBQFJFNSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.51, ALogP 4.18, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1
InChIKey: JAIGOJJTHHSCML-OLZOCXBDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.44, ALogP 4.5, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C1
InChIKey: SSNMZFGVXQYUKP-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2nc(-c3cc(O)ccc3F)ccc2F)C1
InChIKey: SVDDKCFDTZXPLV-KGLIPLIRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.45, ALogP 4.36, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2cccc(-c3cc(O)ccc3F)n2)C1
InChIKey: HSAKWLGNZJVJCZ-XHSDSOJGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.49, ALogP 4.47, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2cccc(-c3c(F)cc(O)cc3F)n2)C1
InChIKey: DOFPZEPZLPYGKA-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.48, ALogP 4.61, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2cccc(-c3ccc(O)cc3F)n2)C1
InChIKey: FOCOGYAYQMQYQQ-XHSDSOJGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.49, ALogP 4.47, HBA 5, HBD 3, PSA 101.13, QED 0.58
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(O)cc3F)n2)C1
InChIKey: ZPWVIHSQBQUPIT-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.48, ALogP 4.61, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3ccc(O)cc3F)ccc2F)C1
InChIKey: GKKURUBIEFRHRD-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.48, ALogP 4.61, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](O)[C@@H](C)C3)ccc2F)c1F
InChIKey: JDXDVNMKQNFAFD-ATWPWFFJSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 470.5, ALogP 4.32, HBA 5, HBD 3, PSA 101.13, QED 0.53
Compound (SMILES): Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F
InChIKey: BUHFIGHCARUNTG-ZVGUJKQYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.48, ALogP 3.94, HBA 5, HBD 3, PSA 101.13, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cc(O)cc3F)ccc2F)C1
InChIKey: MXGJFGVAPMJHRD-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.47, ALogP 4.75, HBA 5, HBD 3, PSA 101.13, QED 0.53
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3cc(O)ccc3F)ccc2F)C1
InChIKey: FUCDNRWEBGAXAG-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.48, ALogP 4.61, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): Cc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
InChIKey: JDXDVNMKQNFAFD-PSUKHOSGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.5, ALogP 4.32, HBA 5, HBD 3, PSA 101.13, QED 0.53
Compound (SMILES): COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)ccc2F)c1
InChIKey: JXINSHNJIUKPKA-XHSDSOJGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.51, ALogP 4.91, HBA 5, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3cc(O)ccc3F)n2)C1
InChIKey: UZWHYZYDTYMXLJ-ZNMIVQPWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.48, ALogP 4.61, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)ccc2F)c1F
InChIKey: BRURCCZOEKNNPP-KRLRPUKKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.49, ALogP 4.02, HBA 6, HBD 3, PSA 110.36, QED 0.5
Compound (SMILES): N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2cccc(-c3cc(F)cc(F)c3F)n2)C1
InChIKey: BCPIVSDHNQBACL-HIFRSBDPSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.44, ALogP 4.8, HBA 4, HBD 2, PSA 80.9, QED 0.59
Compound (SMILES): CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: IZLJTEJHPGSEBB-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.5, ALogP 5.43, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: HIRGJKYVLHTQTI-NBDAELCASA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 456.47, ALogP 4.01, HBA 5, HBD 3, PSA 101.13, QED 0.55
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C1
InChIKey: BTGLPUGPEBTEHU-MJBXVCDLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.48, ALogP 4.63, HBA 5, HBD 3, PSA 106.92, QED 0.53