lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(Cl)c2)nn1CC(F)(F)F
InChIKey: UZWUOJDFAGPFKB-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.85, ALogP 3.03, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: BRXQBCVQQFZSJH-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 409.46, ALogP 3.42, HBA 6, HBD 1, PSA 69.2, QED 0.79
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(Cl)c2)nn1C(C)C
InChIKey: XSWZGJZZRIFXPL-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.9, ALogP 3.05, HBA 6, HBD 1, PSA 69.2, QED 0.84
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nn1C(C)C
InChIKey: DOXIUYJOFYESOJ-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 407.47, ALogP 3, HBA 7, HBD 1, PSA 78.43, QED 0.72
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(Cl)c2)nn1CC(C)C
InChIKey: CSLFHPYMBQPIGD-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.93, ALogP 3.13, HBA 6, HBD 1, PSA 69.2, QED 0.79
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(Cl)c2)nn1CC1CC1(F)F
InChIKey: KWCDKBAEJKBJRU-UAPOSMNPSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 423.9, ALogP 3.13, HBA 6, HBD 1, PSA 69.2, QED 0.74
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1CC1CC1
InChIKey: NXNSMCDKOQJZRX-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.47, ALogP 3.25, HBA 6, HBD 1, PSA 69.2, QED 0.74
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(Cl)c2)nn1CC1CC1
InChIKey: GBQXRFSGHUPDTD-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.92, ALogP 2.88, HBA 6, HBD 1, PSA 69.2, QED 0.79
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1CC1CCC1
InChIKey: WMOWTVSNALIREP-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 435.49, ALogP 3.64, HBA 6, HBD 1, PSA 69.2, QED 0.72
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)(F)F)c2)nn1C(C)C
InChIKey: BEJBFNWPHZNPTK-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 425.46, ALogP 3.3, HBA 7, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1CC(F)(F)F
InChIKey: AABAXIVPJBDKGD-ATCWAGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.4, ALogP 3.4, HBA 6, HBD 1, PSA 69.2, QED 0.69
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(CCC#N)C[C@@H]21
InChIKey: KDOIHHOSORYEFQ-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 404.44, ALogP 3.69, HBA 6, HBD 1, PSA 83.76, QED 0.82
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(CC(C)(C)O)C[C@@H]21
InChIKey: WKPJQVWJXLHVNA-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.48, ALogP 3.54, HBA 6, HBD 2, PSA 80.2, QED 0.77
Compound (SMILES): COCC(C)N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: GFAJQWCNDZLUDF-XJGMJXJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.48, ALogP 3.81, HBA 6, HBD 1, PSA 69.2, QED 0.77
Compound (SMILES): CC(C)OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: GWGMAZAYFUOJHI-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 437.47, ALogP 4.32, HBA 6, HBD 1, PSA 86.27, QED 0.77
Compound (SMILES): CC(CC#N)N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: QCJFAISMDLFRKS-XJGMJXJKSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 418.47, ALogP 4.07, HBA 6, HBD 1, PSA 83.76, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: NNBBVFZRQWGQDA-WGMWDUQUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.48, ALogP 2.92, HBA 6, HBD 1, PSA 82.76, QED 0.74
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: POFXJLUVZXIDTP-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 407.44, ALogP 3.17, HBA 6, HBD 1, PSA 69.2, QED 0.84
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cc1C(F)(F)F
InChIKey: OBVKSDPNQMUUQT-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.48, ALogP 3.71, HBA 6, HBD 1, PSA 69.2, QED 0.8
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cc1Cl
InChIKey: QUGFVMNOCMLPOA-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.93, ALogP 3.34, HBA 6, HBD 1, PSA 69.2, QED 0.85
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cc1OC(F)F
InChIKey: BBKVNENSAXKIII-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 431.49, ALogP 3.29, HBA 7, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): N#Cc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cnc1N
InChIKey: IPEHKAJKRYQZIM-WGMWDUQUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.49, ALogP 2.56, HBA 7, HBD 1, PSA 92.99, QED 0.86
Compound (SMILES): Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C3CCCC3)n2)cc1C1CC1
InChIKey: LGERYQAFBJSKNC-NPHXMPSESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.55, ALogP 3.56, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(Cl)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: ZRTJBYXLLBVJEV-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.89, ALogP 2.81, HBA 6, HBD 1, PSA 69.2, QED 0.89
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: LJZVBZVUEOZOCT-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.45, ALogP 2.75, HBA 7, HBD 1, PSA 78.43, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C3CC3)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: FPSNMBXILAWAEC-WGMWDUQUSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.51, ALogP 3.03, HBA 6, HBD 1, PSA 69.2, QED 0.86
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)C(C)(C)CN3)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: FACPDCFJTNTJQB-LFUKPOHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 393.54, ALogP 3.27, HBA 6, HBD 1, PSA 55.21, QED 0.86
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C#N)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: CMJGOEIKCFOOTH-MNZLEMJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.45, ALogP 2.02, HBA 7, HBD 1, PSA 92.99, QED 0.89
Compound (SMILES): COc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C(C)C)n2)cnc1N
InChIKey: UJYFHUMYVUPECL-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 369.47, ALogP 2.16, HBA 7, HBD 1, PSA 78.43, QED 0.87
Compound (SMILES): CC(C)Oc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C(C)C)n2)cnc1N
InChIKey: MZYXLFMVMVMKJO-LFUKPOHLSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.52, ALogP 2.94, HBA 7, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): CCc1cccc(NC(=O)NCC(=O)NC2CCCc3ccccc32)c1
InChIKey: WAUMRZJWFNZHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 3.56, HBA 2, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: WQKXOAJVNFOHNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.48, ALogP 4.28, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: UBIKJGRVXIINFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.44, ALogP 3.76, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCc2ccccc21
InChIKey: MLHQXLYJVYMVNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.38, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1cnc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: NUZUCUGCAZQUDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.16, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCCc2ccccc21
InChIKey: AJDVUAJOPCGUBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.39, ALogP 5.04, HBA 2, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: LYJAJWGXMOKLOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.48, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccc(C2CCCCC2)cc1)NC1CCCc2ccccc21
InChIKey: SEJNBCOCDTVEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.53, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1ccc(OCc2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: ZBDPIQKBBUTDEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.51, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RCNNLIPFFJYPCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 3.96, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CCCCC3)cc2)cc1
InChIKey: QPRGQOPSXNLAJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 4.09, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: VCGZZPTYNHMCKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.36, ALogP 5.27, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(CNC(=O)C(NC(=O)C(c1ccccc1)C1CCCC1)c1cccnc1)NC1CCCc2ccccc21
InChIKey: LYBZTBNWUUYLRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.67, ALogP 4.52, HBA 4, HBD 3, PSA 100.19, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccc(O)cc1)NC1CCCc2ccccc21
InChIKey: MJXKBVJFXOMGJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.38, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3Cc4ccccc4C3)cc2)cc1
InChIKey: BWRZUVCBYVNBMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.48, ALogP 4.19, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCOCC2)cc1)NC1CCCc2ccccc21
InChIKey: RVEYOVHMKNNIPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.49, ALogP 2.45, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1cc2cc(C(=O)NCC(=O)NC3CCCc4ccccc43)[nH]c2cc1OC
InChIKey: QSAYKRXJXDKAIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.47, ALogP 3.11, HBA 4, HBD 3, PSA 92.45, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: VJWFSQSWMJORNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-VWLOTQADSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCOCCCNC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1N
InChIKey: VNHLXADZACSARJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.47, ALogP 2, HBA 6, HBD 3, PSA 111.91, QED 0.43
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIKey: WYWHJSJAVWMJGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 488.57, ALogP 3.92, HBA 6, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIKey: AKJJFIZOOQTCID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.54, ALogP 4.9, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCC3COc4ccccc4O3)cc2)cc1
InChIKey: HRLHOEOXKGWVMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.5, ALogP 3.6, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)CC(=O)NC3CCCc4ccccc43)cc2)cc1
InChIKey: XDMLOFDTCUUPEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 5.18, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3cccc4ccccc34)cc2)cc1
InChIKey: PHGHAEFKZKPSIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 408.5, ALogP 5.44, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: XFUJINZNXJRMMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): O=C(CNCc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: RQSIMUZBXFSTPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.5, ALogP 4.64, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(-n2ccnc2)cc1)NC1CCCc2ccccc21
InChIKey: NWRZXVYYHQMCAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.44, ALogP 2.8, HBA 4, HBD 2, PSA 76.02, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2cnco2)cc1)NC1CCCc2ccccc21
InChIKey: RSIRXLMZUSFWLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 375.43, ALogP 3.27, HBA 4, HBD 2, PSA 84.23, QED 0.72
Compound (SMILES): O=C(CNC(=O)NCCc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: CZLGLADNCMSCPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 4.39, HBA 2, HBD 3, PSA 70.23, QED 0.52
Compound (SMILES): O=C(CNC(=O)Nc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: LYTCBCVUFINGKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.49, ALogP 4.67, HBA 2, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C)cc2)cc1
InChIKey: CHEWOUMVNNRPQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.5, ALogP 4.27, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1
InChIKey: FJUMLAWHBRNWSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.5, ALogP 4, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-RUZDIDTESA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCCCC2)cc1)NC1CCCc2ccccc21
InChIKey: VCKRURAVBSHCHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.52, ALogP 3.6, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC(C)c3ccccc3)cc2)cc1
InChIKey: BVNBRKOALNETGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.5, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C(F)(F)F)cc2)cc1
InChIKey: IWFBETHWIWFHFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.47, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccc2ncccc2c1)NC1CCCc2ccccc21
InChIKey: MBGWYGHZHAXUFZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.43, ALogP 3.16, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: UBJQFSYLHHPXKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.56, ALogP 3.86, HBA 3, HBD 3, PSA 87.3, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1ccc2c(c1)CCCC2)NC1CCCc2ccccc21
InChIKey: HJPHLOJFTJJAGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.47, ALogP 3.49, HBA 2, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC(CC)c3ccccc3)cc2)cc1
InChIKey: UXGKCQZWBHGMBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.52, ALogP 4.91, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(C)=O)c3ccccc3)sc2c1
InChIKey: FJFUILHLULVORF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.5, ALogP 2.63, HBA 6, HBD 3, PSA 109.42, QED 0.51
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CCNC(=O)c3ccccc3)sc2c1
InChIKey: LHPJZODIZZHUCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.47, ALogP 2.18, HBA 6, HBD 3, PSA 109.42, QED 0.53
Compound (SMILES): O=C(CNC(=O)c1ccc2ncccc2c1)Nc1cccc2c1CCCC2
InChIKey: ZSKBCMNMNDGHSY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1cnc2ccccc2c1)Nc1cccc2c1CCCC2
InChIKey: AJNCYJKOMVKUER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.48, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CCN1CCCCC1)NCC(=O)NC1CCCc2ccccc21
InChIKey: PTRKRPMBWAELEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.47, ALogP 2.17, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCCCC2)cc1)Nc1cccc2c1CCCC2
InChIKey: WLXYYEKNNARIQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 391.52, ALogP 3.92, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccccc2s1
InChIKey: YYPDCTGQRPNJJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.54, ALogP 3.91, HBA 5, HBD 3, PSA 100.19, QED 0.37
Compound (SMILES): O=C(CNC(=O)N1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: DVJVPFDKQYEMLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 392.5, ALogP 2.71, HBA 3, HBD 2, PSA 64.68, QED 0.84
Compound (SMILES): O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nccs1
InChIKey: BLXRLDWQFVTLLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.48, ALogP 2.76, HBA 5, HBD 3, PSA 100.19, QED 0.53
Compound (SMILES): Cc1csc(NC(=O)CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)n1
InChIKey: WGAMINFNSJCBKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human KIAA1361 kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.51, ALogP 3.07, HBA 5, HBD 3, PSA 100.19, QED 0.52
Compound (SMILES): NC(=O)c1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
InChIKey: ODAPLLWDLHTCPH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.27, ALogP 0.73, HBA 5, HBD 3, PSA 129.27, QED 0.57
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCC3)c3cccc1c23
InChIKey: RTWGCGSQEXTAJJ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 316.38, ALogP 2.58, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COCCNC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIKey: LSEAYYUWBUMKEG-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 377.43, ALogP 0.23, HBA 7, HBD 3, PSA 140.64, QED 0.56
Compound (SMILES): CCOc1cccc(=O)c2c(C)[nH]c(C)c12
InChIKey: CPWPSLFCBWJPTL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 217.27, ALogP 2.54, HBA 2, HBD 1, PSA 42.09, QED 0.84
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(/C=N/CCCN3CCOCC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(/C=N/CCCN3CCOCC3)c2c1O
InChIKey: SCUGWLJEBHKBEK-ZXHWGKOWSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 770.97, ALogP 7.04, HBA 12, HBD 6, PSA 171.04, QED 0.05
Compound (SMILES): Nc1ccc2c3c1C(=O)OC3(O)c1ccccc1C2=O
InChIKey: NNQPJFWMIWQMMC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 267.24, ALogP 1.18, HBA 5, HBD 2, PSA 89.62, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1
InChIKey: KFUBJHWGWLIIMK-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human recombinant full-length GST-tagged human GRK6 using peptide substrate peptide-216 incubated for 7 hrs
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 3.19, HBA 5, HBD 4, PSA 101.06, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(Nc1cccc(O)c1)c1ccccc1
InChIKey: HHAPVDUUMXLJHB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.48, ALogP 4.67, HBA 6, HBD 4, PSA 102.93, QED 0.33
Compound (SMILES): CC(=O)Nc1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
InChIKey: ZLPVQTFOPHTMQK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 558.97, ALogP 6.6, HBA 6, HBD 4, PSA 111.8, QED 0.19
Compound (SMILES): O=C(CNc1cccc(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: ODBLPALGDXNFKK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expressed in Sf21 cells
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 339.38, ALogP 2.93, HBA 6, HBD 4, PSA 102.93, QED 0.46
Compound (SMILES): O=C(CNc1cccc(F)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: LTPOSEQWPRIOGM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.37, ALogP 3.36, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): COc1cc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl
InChIKey: BTCQZFBDLCTJNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.85, ALogP 3.89, HBA 6, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): O=C(CNc1ccc(Cl)c(O)c1)Nc1nc2ccc3[nH]ncc3c2s1
InChIKey: FJXAKWGPTCSFIG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.83, ALogP 3.58, HBA 6, HBD 4, PSA 102.93, QED 0.44