lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3cccnc3)ccc1-2
InChIKey: SMVBQWKSCVWAAQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 464.48, ALogP 2.88, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): COCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: LHCKKMVXHGNEAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.45, ALogP 2.08, HBA 8, HBD 0, PSA 84.7, QED 0.58
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCCO)ccc1-2
InChIKey: MRDHBXJUZLVUDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 431.45, ALogP 1.81, HBA 8, HBD 1, PSA 95.7, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)nn1C
InChIKey: IGAMDEZKPOLMLL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 487.52, ALogP 2.7, HBA 10, HBD 0, PSA 102.52, QED 0.41
Compound (SMILES): Cc1noc(COc2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)n1
InChIKey: HDPHLTKETPUHES-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 475.46, ALogP 2.35, HBA 11, HBD 0, PSA 123.62, QED 0.41
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncc3)ccc1-2
InChIKey: SBMWUQFNTJVOIS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.48, ALogP 2.88, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCO)ccc1-2
InChIKey: QPPQVPOYXSXYQM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 417.42, ALogP 1.42, HBA 8, HBD 1, PSA 95.7, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)nc2=O)cn1
InChIKey: RTJYNOXYMNLOMC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 454.49, ALogP 3.45, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CC3(O)CCCC3)ccc1-2
InChIKey: LXDMVDRWDIYLEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 471.51, ALogP 2.74, HBA 8, HBD 1, PSA 95.7, QED 0.59
Compound (SMILES): N#CCCC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: OICWFSUCELNEGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 440.46, ALogP 2.74, HBA 8, HBD 0, PSA 99.26, QED 0.45
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
InChIKey: NZDCFKXFMQFACS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity against GPR84 (unknown origin) expressed in cell membranes assessed as inhibition of 3,3'-di-indolylmethane-induced [35S]GTPgammaS binding treated for 90 mins after 3,3'-di-indolylmethane stimulation in buffer containing 20 mM Tris at pH 7.5 by top-count assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 443.5, ALogP 3.48, HBA 7, HBD 0, PSA 75.47, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)nn1C1CN(C2COC2)C1
InChIKey: XZIUMPCUGTYOIM-UHFFFAOYSA-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 405.42, ALogP 3.82, HBA 5, HBD 1, PSA 58.97, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C(C)(C)O
InChIKey: KWIVZZIOBDGYIH-UHFFFAOYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.34, ALogP 3.35, HBA 5, HBD 2, PSA 76.96, QED 0.91
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C(C)(C)O
InChIKey: PLOUFQTYXCNXCR-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 326.35, ALogP 2.94, HBA 6, HBD 2, PSA 86.19, QED 0.88
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C(C)(C)C#N
InChIKey: SENTUVVGGFYZGU-UHFFFAOYSA-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.35, ALogP 3.93, HBA 5, HBD 1, PSA 80.52, QED 0.92
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)F)c2)cc1C(C)(C)C#N
InChIKey: AJBBAWAQAKKDPE-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.36, ALogP 3.85, HBA 5, HBD 1, PSA 80.52, QED 0.93
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C(C)(C)C#N
InChIKey: VANSRLYDDAUKLD-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.35, ALogP 3.81, HBA 6, HBD 1, PSA 89.75, QED 0.9
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CN(C)C1
InChIKey: HYPBNNYDVQXIID-UHFFFAOYSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.37, ALogP 3.16, HBA 5, HBD 1, PSA 59.97, QED 0.93
Compound (SMILES): CC(=O)N1CC(c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2CC2CC2)C1
InChIKey: QOBVBKQBKKHPQV-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 403.41, ALogP 3.8, HBA 4, HBD 1, PSA 66.81, QED 0.72
Compound (SMILES): CC(=O)N1CC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2CC2CC2)C1
InChIKey: YQQLGYRMZGNRFX-UHFFFAOYSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 349.44, ALogP 3.09, HBA 4, HBD 1, PSA 66.81, QED 0.79
Compound (SMILES): CC(=O)N1CC(c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C(C)C)C1
InChIKey: HJTLGHJGVRFTFS-UHFFFAOYSA-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.4, ALogP 3.97, HBA 4, HBD 1, PSA 66.81, QED 0.73
Compound (SMILES): CC(=O)N1CC(c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C)C1
InChIKey: WYKJZKNQRNQISV-UHFFFAOYSA-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 363.34, ALogP 2.93, HBA 4, HBD 1, PSA 66.81, QED 0.76
Compound (SMILES): CC(=O)N1CC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2C(C)C)C1
InChIKey: FABRGGJVQLMNHL-UHFFFAOYSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.43, ALogP 3.26, HBA 4, HBD 1, PSA 66.81, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCOC4)n(CC4CC4)n3)cc12
InChIKey: WSIPZUUYEPUZBM-UHFFFAOYSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 322.41, ALogP 3.65, HBA 4, HBD 1, PSA 55.73, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CCC(F)(F)C4)n3)cc12
InChIKey: CWXBQQXGEWNTLL-UHFFFAOYSA-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 372.42, ALogP 4.6, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): FC(F)(F)c1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CCOC4)n3)cc12
InChIKey: MUKOELXVXQLDCC-UHFFFAOYSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 392.38, ALogP 3.91, HBA 5, HBD 1, PSA 64.96, QED 0.73
Compound (SMILES): FC1(F)CCC(n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CCOC2)C1
InChIKey: WGVSYVQCSFIVPV-UHFFFAOYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.39, ALogP 5.31, HBA 4, HBD 1, PSA 55.73, QED 0.58
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc([C@H]4CCOC4)n(CC4CC4)n3)cc12
InChIKey: WSIPZUUYEPUZBM-AWEZNQCLSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.41, ALogP 3.65, HBA 4, HBD 1, PSA 55.73, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc([C@@H]4CCOC4)n(CC4CC4)n3)cc12
InChIKey: WSIPZUUYEPUZBM-CQSZACIVSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 322.41, ALogP 3.65, HBA 4, HBD 1, PSA 55.73, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12
InChIKey: XVGWBGGKZXZSDF-UHFFFAOYSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.39, ALogP 4.21, HBA 4, HBD 1, PSA 55.73, QED 0.76
Compound (SMILES): CCc1c[nH]c2ncc(-c3cc(C4CCOC4)n(C4CC(F)(F)C4)n3)cc12
InChIKey: AKWNXCPYKGBXLR-UHFFFAOYSA-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 372.42, ALogP 4.46, HBA 4, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): Nc1ncc(-c2cc(C3CCOC3)n(C3CCOC3)n2)cc1Cl
InChIKey: YYBNIFYQAVMIBR-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.81, ALogP 2.65, HBA 6, HBD 1, PSA 75.19, QED 0.93
Compound (SMILES): Nc1ncc(-c2cc(C3CCOC3)n(C3CCOC3)n2)cc1F
InChIKey: BHBNKIKETDXONB-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.35, ALogP 2.13, HBA 6, HBD 1, PSA 75.19, QED 0.94
Compound (SMILES): Nc1ncc(-c2cc(C3CCOC3)n(C3CCC(F)(F)C3)n2)cc1Cl
InChIKey: STCUXMPUBAGDFS-UHFFFAOYSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.82, ALogP 4.04, HBA 5, HBD 1, PSA 65.96, QED 0.89
Compound (SMILES): Nc1ncc(-c2cc(C3CCOC3)n(C3CCC(F)(F)C3)n2)cc1F
InChIKey: TXKAZJWITDULGC-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.36, ALogP 3.53, HBA 5, HBD 1, PSA 65.96, QED 0.92
Compound (SMILES): Nc1ncc(-c2cc(C3CCOC3)n(C3CC(F)(F)C3)n2)cc1Cl
InChIKey: YCWPKIULCHKIMZ-UHFFFAOYSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 354.79, ALogP 3.65, HBA 5, HBD 1, PSA 65.96, QED 0.91
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc([C@H]4CCOC4)n([C@@H]4CCC(F)(F)C4)n3)cc12
InChIKey: CWXBQQXGEWNTLL-DZGCQCFKSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.42, ALogP 4.6, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): FC(F)(F)c1c[nH]c2ncc(-c3cc([C@H]4CCOC4)n([C@H]4CCOC4)n3)cc12
InChIKey: MUKOELXVXQLDCC-AAEUAGOBSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 392.38, ALogP 3.91, HBA 5, HBD 1, PSA 64.96, QED 0.73
Compound (SMILES): FC(F)(F)c1c[nH]c2ncc(-c3cc([C@@H]4CCOC4)n([C@H]4CCOC4)n3)cc12
InChIKey: MUKOELXVXQLDCC-YPMHNXCESA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 392.38, ALogP 3.91, HBA 5, HBD 1, PSA 64.96, QED 0.73
Compound (SMILES): FC(F)(F)c1c[nH]c2ncc(-c3cc([C@H]4CCOC4)n([C@@H]4CCOC4)n3)cc12
InChIKey: MUKOELXVXQLDCC-WCQYABFASA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 392.38, ALogP 3.91, HBA 5, HBD 1, PSA 64.96, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc([C@@H]4CCOC4)n([C@H]4CCC(F)(F)C4)n3)cc12
InChIKey: CWXBQQXGEWNTLL-HIFRSBDPSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.42, ALogP 4.6, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc([C@@H]4CCOC4)n([C@@H]4CCC(F)(F)C4)n3)cc12
InChIKey: CWXBQQXGEWNTLL-UKRRQHHQSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.42, ALogP 4.6, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc([C@H]4CCOC4)n([C@H]4CCC(F)(F)C4)n3)cc12
InChIKey: CWXBQQXGEWNTLL-ZFWWWQNUSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.42, ALogP 4.6, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1(O)CCCC1
InChIKey: FCAVUNZBVDKLMV-UHFFFAOYSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.38, ALogP 3.89, HBA 5, HBD 2, PSA 76.96, QED 0.88
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCOCC4)n(C4CC(F)(F)C4)n3)cc12
InChIKey: YYZUATCYQWCGKL-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 372.42, ALogP 4.6, HBA 4, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): CCc1n[nH]c2ncc(-c3cc(C4CCOCC4)n(C4CC(F)(F)C4)n3)cc12
InChIKey: YRWMRLFGYFPNLC-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.43, ALogP 4.25, HBA 5, HBD 1, PSA 68.62, QED 0.73
Compound (SMILES): Nc1ncc(-c2cc(C3CCOCC3)n(C3CC(F)(F)C3)n2)cc1F
InChIKey: SCZINXDTJGVHOD-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.36, ALogP 3.53, HBA 5, HBD 1, PSA 65.96, QED 0.92
Compound (SMILES): FC1(F)CC(n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CCOCC2)C1
InChIKey: ILEWDCJUWVFDCL-UHFFFAOYSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 426.39, ALogP 5.31, HBA 4, HBD 1, PSA 55.73, QED 0.58
Compound (SMILES): Nc1ncc(-c2cc(C3CCOCC3)n(C3CC(F)(F)C3)n2)cc1Cl
InChIKey: BIOGZUDPIASOBB-UHFFFAOYSA-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 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.82, ALogP 4.04, HBA 5, HBD 1, PSA 65.96, QED 0.89
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(C)CC1
InChIKey: XHSSWADZFAJHAV-UHFFFAOYSA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 367.42, ALogP 3.94, HBA 5, HBD 1, PSA 59.97, QED 0.89
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCN(C)C(=O)C4)n(C4CC(F)(F)C4)n3)cc12
InChIKey: NHHVQYGJZSGNMT-UHFFFAOYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.45, ALogP 4.04, HBA 4, HBD 1, PSA 66.81, QED 0.72
Compound (SMILES): CN1CCC(c2cc(-c3cnc(N)c(Cl)c3)nn2C2CC(F)(F)C2)CC1=O
InChIKey: JCOLBBNLBCCSQV-UHFFFAOYSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 395.84, ALogP 3.49, HBA 5, HBD 1, PSA 77.04, QED 0.86
Compound (SMILES): CN1CCC(c2cc(-c3cnc(N)c(F)c3)nn2C2CC(F)(F)C2)CC1=O
InChIKey: VBNWFPXDPDRAGF-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.89
Compound (SMILES): CN1CCC(c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C2CC(F)(F)C2)CC1=O
InChIKey: IOTWZAIBEQSZGZ-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 453.42, ALogP 4.75, HBA 4, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CCN(CC(F)(F)F)CC1
InChIKey: RJQPMQMPLLBRKN-UHFFFAOYSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 416.45, ALogP 4.62, HBA 5, HBD 1, PSA 73.53, QED 0.67
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2C)CC1
InChIKey: GFPKESFPAJCYOX-UHFFFAOYSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.43, ALogP 3, HBA 4, HBD 1, PSA 66.81, QED 0.78
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C)CC1
InChIKey: PWHNELWNZZXOLO-UHFFFAOYSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.4, ALogP 3.71, HBA 4, HBD 1, PSA 66.81, QED 0.72
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C)c4c3)nn2C(C)C)CC1
InChIKey: RVHTWBKIKVJXHV-UHFFFAOYSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.48, ALogP 4.04, HBA 4, HBD 1, PSA 66.81, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nn2C(C)C)CC1
InChIKey: GDBWHSKXHUWTMX-UHFFFAOYSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 419.45, ALogP 4.75, HBA 4, HBD 1, PSA 66.81, QED 0.67
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(CC#N)CC1
InChIKey: YPASFDJPNWGCLN-UHFFFAOYSA-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 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 416.45, ALogP 4.73, HBA 5, HBD 1, PSA 73.53, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(CC#N)CC1
InChIKey: JIFSTJZFZBTACO-UHFFFAOYSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.43, ALogP 3.83, HBA 6, HBD 1, PSA 83.76, QED 0.8
Compound (SMILES): COCCN1CCC(c2cc(-c3cnc(N)c(C(F)(F)F)c3)nn2C(C)C)CC1
InChIKey: WJJIXVXJTAKVEG-UHFFFAOYSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.47, ALogP 3.95, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CN(C2COC2)C1
InChIKey: AHJZDCOIBLHIJI-UHFFFAOYSA-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 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 405.42, ALogP 3.82, HBA 5, HBD 1, PSA 58.97, QED 0.72
Compound (SMILES): FC(F)(F)c1c[nH]c2ncc(-c3cc(C4CN(C5COC5)C4)n(C4CCOC4)n3)cc12
InChIKey: XBGADLUPRMBRCL-UHFFFAOYSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.43, ALogP 3.2, HBA 6, HBD 1, PSA 68.2, QED 0.68
Compound (SMILES): FC1(F)CCC(n2nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc2C2CN(C3COC3)C2)C1
InChIKey: LOMVZKDTFVOTTF-UHFFFAOYSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.44, ALogP 4.6, HBA 5, HBD 1, PSA 58.97, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(Cl)c3c2)cc1C1CN(C2COC2)C1
InChIKey: TXJYENOSSBOFJV-UHFFFAOYSA-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 371.87, ALogP 3.46, HBA 5, HBD 1, PSA 58.97, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(F)c3c2)cc1C1CN(C2COC2)C1
InChIKey: LUQNMQVYOBUKFK-UHFFFAOYSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.42, ALogP 2.94, HBA 5, HBD 1, PSA 58.97, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C#N)c3c2)cc1C1CN(C2COC2)C1
InChIKey: VXTSSVQDDGDGGR-UHFFFAOYSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.44, ALogP 2.68, HBA 6, HBD 1, PSA 82.76, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CN(C2COC2)C1
InChIKey: KURGRUDZIUQBKP-UHFFFAOYSA-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 381.4, ALogP 2.92, HBA 6, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): CC(C)n1nc(-c2cnc3c(c2)C(C)(C)C(=O)N3)cc1C1CN(C2COC2)C1
InChIKey: FMQCNCIQEVUKLM-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 2.55, HBA 6, HBD 1, PSA 72.28, QED 0.88
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cnc3c2)cc1C1CN(C2COC2)C1
InChIKey: RLXFDZCMHHJUTC-UHFFFAOYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.42, ALogP 2.2, HBA 6, HBD 1, PSA 71.86, QED 0.79
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCN(C5COC5)C4)n(C)n3)cc12
InChIKey: FOZFYQHMGZKBDS-UHFFFAOYSA-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 337.43, ALogP 2.46, HBA 5, HBD 1, PSA 58.97, QED 0.8
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCN(C5COC5)C4)n(C(C)C)n3)cc12
InChIKey: BXVSJWLYBXAHOZ-UHFFFAOYSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 365.48, ALogP 3.5, HBA 5, HBD 1, PSA 58.97, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(Cl)c3c2)cc1C1CCN(C2COC2)C1
InChIKey: JMEJKFOLUSOHEQ-UHFFFAOYSA-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 385.9, ALogP 3.85, HBA 5, HBD 1, PSA 58.97, QED 0.74
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(C2COC2)C1
InChIKey: JCZIHXQHUKXTMQ-UHFFFAOYSA-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 395.43, ALogP 3.32, HBA 6, HBD 1, PSA 69.2, QED 0.86
Compound (SMILES): Cn1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C2COC2)CC1
InChIKey: PQDWATPBJSVGQE-UHFFFAOYSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.42, ALogP 3.56, HBA 5, HBD 1, PSA 58.97, QED 0.72
Compound (SMILES): Cc1c[nH]c2ncc(-c3cc(C4CCN(C5COC5)CC4)n(C(C)C)n3)cc12
InChIKey: UCRVLYHHVJBOJV-UHFFFAOYSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 379.51, ALogP 3.89, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)N(C)c1cccc(C(F)(F)F)c1
InChIKey: MEWLWAUKTRIWNA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 428.41, ALogP 5.24, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: ZINWPUFMQUFWBV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 492.48, ALogP 4.88, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1CNc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: DSOQQJJRBWCBHZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 478.49, ALogP 5.24, HBA 5, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): CCOc1ccccc1C(=O)NCCC(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: DUQHXONJPUNVQL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 444.43, ALogP 3.14, HBA 5, HBD 2, PSA 101.57, QED 0.65
Compound (SMILES): CCOc1ccccc1C(=O)NC1SC=CC1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: GEIUNHAMBZTQES-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 500.52, ALogP 3.95, HBA 6, HBD 2, PSA 101.57, QED 0.6
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ncccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: AESAYYDMRAGIAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cnccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: LUHLWDKNIPZDPF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccncc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: LWIJLQNVGBWKFD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccnc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: FRUFALLSBQQWOU-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 493.46, ALogP 4.28, HBA 6, HBD 2, PSA 114.46, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC)c1
InChIKey: BGBUREGPNUSDAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 392.48, ALogP 4.92, HBA 4, HBD 2, PSA 67.43, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: LIJPVQZEFXCHRY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 424.48, ALogP 3.6, HBA 5, HBD 2, PSA 101.57, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIKey: WKMAMLDILPQFKC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.45, ALogP 5.81, HBA 4, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: HKYGEYKIJGMDPZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 478.45, ALogP 4.49, HBA 5, HBD 2, PSA 101.57, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(N2CCCCC2)c1
InChIKey: OGVANAALBWFWBB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.52, ALogP 5.19, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccccn1
InChIKey: DQUXVVWCJGWORL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 361.4, ALogP 3.98, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccncc1
InChIKey: QXEFABXNOOOUHO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 361.4, ALogP 3.98, HBA 4, HBD 2, PSA 80.32, QED 0.7
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cncc(I)c1
InChIKey: OFZSZTDSDMQFKK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 receptor (unknown origin) expressed in HEK293 cells assessed as stimulation of cAMP production incubated for 30 mins by TR-FRET based HTRF assay
Measurement: AC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 487.3, ALogP 4.59, HBA 4, HBD 2, PSA 80.32, QED 0.5