lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(I)c1
InChIKey: RIBAFLVCCDRKED-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 486.31, ALogP 5.19, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C(C)(C)C)c1
InChIKey: VCVNISDDZQITDR-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 416.52, ALogP 5.89, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): C/C=C/c1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2OCC)c1
InChIKey: PJKHPLDJDHQEAC-XCVCLJGOSA-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.48, ALogP 5.62, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): C/C=C\c1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2OCC)c1
InChIKey: PJKHPLDJDHQEAC-KMKOMSMNSA-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 400.48, ALogP 5.62, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C#N)c1
InChIKey: IUCYEPWYFXUHHK-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 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 385.42, ALogP 4.46, HBA 4, HBD 2, PSA 91.22, QED 0.66
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIKey: XFUTZYCGARQKMV-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 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.48, ALogP 6.2, HBA 4, HBD 2, PSA 67.43, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1I
InChIKey: LDCQQZUEHIHAPV-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 574.32, ALogP 5.09, HBA 4, HBD 2, PSA 92.34, QED 0.42
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: XYPPDWVHCXDHKJ-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 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 508.54, ALogP 5.6, HBA 5, HBD 2, PSA 92.34, QED 0.41
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C(F)(F)F)c1)c1ccccc1NC(=O)c1ccccc1OCC(F)(F)F
InChIKey: IJPVGGQIVOIEAF-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 546.45, ALogP 5.43, HBA 5, HBD 2, PSA 101.57, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: RSYHJSDOGMSLDH-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): CCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: CRPYCUOWNPLURT-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 506.5, ALogP 5.27, HBA 5, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): CCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: ZSBZZBQUCHBLKN-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.53, ALogP 5.66, HBA 5, HBD 2, PSA 101.57, QED 0.35
Compound (SMILES): CCCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: QCSXRLHSSKGPPE-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 394.52, ALogP 4.18, HBA 3, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): O=C(COc1ccc(OCc2ccccc2)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: ITWXSFIZRMNTRV-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 444.53, ALogP 3.95, HBA 4, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): O=C(COc1ccc(Br)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: ZJOKSXHLJWWSAY-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 417.3, ALogP 3.14, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-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 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NC(C)C(=O)NC3CCc4ccccc4C3)cc2)cc1
InChIKey: YEJRUWIJNCFIQD-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 426.56, ALogP 4.71, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CCCCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: YFMVNSXCQDOXTF-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 408.54, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): O=C(NC1CCCc2ccccc21)C(NC(=O)C(c1ccccc1)C1CCCC1)c1cccnc1
InChIKey: QWYDGFROPMPEFL-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 467.61, ALogP 5.41, HBA 3, HBD 2, PSA 71.09, QED 0.49
Compound (SMILES): CCCCCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: USKFTJSEVSYZHZ-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 422.57, ALogP 4.96, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CCCCCOc1ccc(C(=O)NC(C)C(=O)NC2CCc3ccccc3C2)cc1
InChIKey: CVJUGGSXRCYDMH-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 408.54, ALogP 4.05, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): CCCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: JZZXFSWUEYNLNZ-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 392.54, ALogP 4.73, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: YBMXZSWZDVESLG-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 378.52, ALogP 4.34, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCCCCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: ZZSRKSMPHPUYRC-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 406.57, ALogP 5.12, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)NC(C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC1CCCc3ccccc31)C2
InChIKey: ZZQQSSBNJXWEKY-JYDSIEHBSA-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 538.65, ALogP 4.44, HBA 5, HBD 4, PSA 104.48, QED 0.27
Compound (SMILES): CCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCc3ccccc32)cc1
InChIKey: JSGUDZBCODXIII-ZSXSBBPPSA-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 509.65, ALogP 5.88, HBA 3, HBD 3, PSA 83.22, QED 0.23
Compound (SMILES): COc1ccc(/C=C/C(=O)N2Cc3[nH]cnc3CC2C(=O)NCCc2cccc(Cl)c2)cc1OC
InChIKey: FONLCJGUHFZMGJ-VQHVLOKHSA-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 494.98, ALogP 3.41, HBA 5, HBD 2, PSA 96.55, QED 0.47
Compound (SMILES): O=C(NC(C(=O)NC1CCCc2ccccc21)c1cccnc1)c1ccc(-n2cncn2)cc1
InChIKey: BMIWGAPTSPJEJO-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 452.52, ALogP 3.33, HBA 6, HBD 2, PSA 101.8, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC2CCCc3ccccc32)cc1OC
InChIKey: AJLWHEZEVCJFTK-SRQGKUSKSA-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 523.63, ALogP 5.12, HBA 4, HBD 3, PSA 92.45, QED 0.27
Compound (SMILES): CCCCOc1ccc(C(=O)NC(C)C(=O)NC2CCc3ccccc3C2)cc1
InChIKey: QLWPBOYRMFPURQ-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 394.52, ALogP 3.66, HBA 3, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): CC(NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)NC1CCc2ccccc2C1
InChIKey: MLYQDOZQEYXGTC-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 428.53, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): Cc1cc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc(C)c1OCc1ccccc1
InChIKey: FKLPOUDFRUNULX-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 442.56, ALogP 4.81, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): CCCCOc1ccc(NC(=O)N[C@@H](COCc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: HWNWXVSQBFOHFT-MHZLTWQESA-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 489.62, ALogP 4.93, HBA 4, HBD 3, PSA 88.69, QED 0.28
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: QLJIETHEHOPBEV-QHCPKHFHSA-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 463.41, ALogP 4.94, HBA 3, HBD 3, PSA 87.46, QED 0.54
Compound (SMILES): COc1ccc2nc(NC(=O)CCCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)sc2c1
InChIKey: ZKPHMJAXPXACLF-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 511.63, ALogP 3.49, HBA 9, HBD 2, PSA 115.21, QED 0.35
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@@]2(N)C(=O)NCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: OZYLOBCEPYGHNK-QFIPXVFZSA-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 449.38, ALogP 4.72, HBA 3, HBD 3, PSA 87.46, QED 0.62
Compound (SMILES): O=C(CNC(=O)COc1ccc(Br)cc1)NCc1ccc(Cl)c(Cl)c1
InChIKey: JRVGQZOVEXJARK-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 446.13, ALogP 3.57, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(NC(C(=O)NC1CCCc2ccccc21)c1cccnc1)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: GKXJSIGQOBPNQC-XAHDOWKMSA-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 489.58, ALogP 6.16, HBA 5, HBD 2, PSA 95.81, QED 0.3
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: OIEFVAVADRALOZ-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 380.49, ALogP 3.79, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): COc1cccc(OCC(=O)NCC(=O)NC2CCCc3ccccc32)c1
InChIKey: FEWKYLIQAFEHAS-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 368.43, ALogP 2.38, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCCCc1ccc(C(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: KYAGDWQXJICEFO-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 364.49, ALogP 3.95, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@@H](COCc2ccccc2)C(=O)NC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: CTTLBTOARINAOQ-JRWLLCEYSA-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 550.66, ALogP 5.32, HBA 5, HBD 2, PSA 85.89, QED 0.22
Compound (SMILES): O=C(COc1ccc(OC(F)(F)F)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: UKZSZOYTVQHXML-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 422.4, ALogP 3.27, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NC1CCCc2ccccc21
InChIKey: MKUQVFUKAUXYEW-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 440.59, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCC(=O)NC2CCCc3ccccc32)cc1
InChIKey: CTALVCVKEYVQIJ-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 394.52, ALogP 3.67, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCC(=O)NC1CCCc2ccccc21
InChIKey: SXQUJOOWPKBWTG-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 372.85, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NC2CCCc3ccccc32)cc1
InChIKey: QTLUCZVJQWOZNL-AMVUTOCUSA-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 450.62, ALogP 5.59, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)NC(C)C(=O)NC2CCc3ccccc3C2)cc1
InChIKey: KESXWGDGUNIUTR-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 422.57, ALogP 4.44, HBA 3, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(=O)COC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIKey: QLOCSAUIBGQZLC-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 489.55, ALogP 4.35, HBA 7, HBD 2, PSA 106.62, QED 0.34
Compound (SMILES): O=C(COc1ccc(-c2ncc(-c3ccccn3)cn2)cc1)NCc1ccc(Cl)c(Cl)c1
InChIKey: HSTQKVLSIIIGEO-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 465.34, ALogP 5.21, HBA 5, HBD 1, PSA 77, QED 0.41
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)NCC3COc4ccccc4O3)ccc2c1=O
InChIKey: CMHKKTGCFWZUEZ-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 455.54, ALogP 3.06, HBA 7, HBD 2, PSA 94.58, QED 0.4
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)Cn3cnc4sc(C)c(C)c4c3=O)sc2c1
InChIKey: ZAGFGDPXBTWJKY-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 457.54, ALogP 2.45, HBA 9, HBD 2, PSA 115.21, QED 0.46
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)CCc2cccc3ccccc23)CC1)Nc1ccccn1
InChIKey: UCTNRIVQDUOLDG-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 438.55, ALogP 2.36, HBA 5, HBD 1, PSA 82.61, QED 0.61
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIKey: DEZBPNRRBAPOQD-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 401.42, ALogP 3.57, HBA 5, HBD 3, PSA 88.69, QED 0.62
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCCC(=O)O
InChIKey: OTFKVZDLKCLONX-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 307.37, ALogP 2.44, HBA 6, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1cc2cc3c(cc2nc1Cl)OCO3
InChIKey: CYDMLZFDOVYJPB-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 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.8, ALogP 3.42, HBA 7, HBD 2, PSA 116.41, QED 0.48
Compound (SMILES): Cc1coc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIKey: BDSPKKWAGNGGAR-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 474.6, ALogP 4.62, HBA 5, HBD 1, PSA 96.69, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: YNPKIUAVJDCZGR-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 462.56, ALogP 2.03, HBA 8, HBD 1, PSA 127.15, QED 0.59
Compound (SMILES): CCOc1cc(-c2ccc(O)c(O)c2)cc(=O)c2c(C)oc(C)c12
InChIKey: XNTCTTULQBTOJK-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 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 326.35, ALogP 3.89, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1cccs1
InChIKey: GFKDURCPRUHGLE-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 = 11770 nM (pChEMBL 4.929999828338623)
Descriptors: MW 269.33, ALogP 2.55, HBA 5, HBD 2, PSA 85.06, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-c3scnc3C)c2)cc1
InChIKey: ZONBYIKECLGYMW-AWEZNQCLSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.49, ALogP 4.2, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@H]2OCCN1c1nc(-c2ccncc2)cc(=O)n1C
InChIKey: CFGFPCKMNCFUDX-KNQAVFIVSA-N
Target: Glycogen synthase kinase-3 beta splice variant X1 (SINGLE PROTEIN), Bos taurus
UniProt: A0A059UE90
Assay: Inhibition of bovine cerebral TPK1 assessed as reduction in P-GS1 phosphorylation using [32gammaP]ATP incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.47, ALogP 2.74, HBA 7, HBD 0, PSA 69.48, QED 0.67
Compound (SMILES): Cc1nc(N2CCCCC2CO)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: WIJDSXUOZQAHFJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 2.48, HBA 5, HBD 3, PSA 85.27, QED 0.68
Compound (SMILES): Cc1nc(N2CCCC(O)C2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: IWCWOULUAVTFER-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 2.09, HBA 5, HBD 3, PSA 85.27, QED 0.64
Compound (SMILES): Cc1nc(N2CCC(O)CC2)c2c(n1)[nH]c1ccc(O)cc12
InChIKey: TYJDVIOXBGKNFI-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 2.09, HBA 5, HBD 3, PSA 85.27, QED 0.64
Compound (SMILES): COc1ccc(-c2ncnc3[nH]c4ccc(O)cc4c23)cc1
InChIKey: GOWOITLEDWNKGJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 291.31, ALogP 3.49, HBA 4, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
InChIKey: WSZDDGRASVGCMJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 2.88, HBA 3, HBD 2, PSA 84.66, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c3nc(N)nc(-c4ccccc4)c3c2c1
InChIKey: RFNVQCANYGFSHV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 303.33, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): Oc1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
InChIKey: RILWBNIWKDBNFD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 261.28, ALogP 3.48, HBA 3, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): Oc1ccc2[nH]c3ncnc(-c4ccc(F)cc4)c3c2c1
InChIKey: BHLNASRUHAPRGQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 279.27, ALogP 3.62, HBA 3, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): NC(=O)c1ccc2[nH]c3ncnc(-c4ccc(F)cc4)c3c2c1
InChIKey: XRIJREMQNYFQEM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 306.3, ALogP 3.02, HBA 3, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2ncnc3[nH]c4ccc(C(N)=O)cc4c23)cc1
InChIKey: VPMIMUPYLQFRJD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of GST-tagged human MKK7 expressed in Escherichia coli (BL21(DE3) pLysS) co-expressing human MEKK catalytic domain using biotinylated and GST-tagged rat GST-KN-SAPKalpha substrate incubated for 1 hr by time-resolved fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 2.94, HBA 4, HBD 2, PSA 87.9, QED 0.6
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIKey: WKKRFOSWBZQPAM-QXAKKESOSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of radiolabeled methyl-4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin)
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 323.39, ALogP 4.11, HBA 4, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(O)Cc1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIKey: CGEYRFXCMKOAJZ-PWIZWCRZSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of radiolabeled methyl-4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin)
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.39, ALogP 3.95, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2
InChIKey: KYQFDRSFNXFVOX-DBVUQKKJSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of radiolabeled methyl-4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 337.42, ALogP 4.64, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccc4ccccc4c3[C@H]3OCC[C@@H]23)cc1
InChIKey: QPAPROIOMJFPII-ZPWCZAOQSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of radiolabeled methyl-4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin)
Measurement: Ki = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 345.4, ALogP 4.78, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(O)c1ccc(C2Nc3ccc4ccccc4c3[C@H]3OCCC[C@@H]23)cc1
InChIKey: RAFIPRLCGYAEIN-HURFNXGFSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of radiolabeled methyl-4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin)
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 359.43, ALogP 5.17, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PLRHPDHSKZBPIH-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.48, ALogP 5.36, HBA 3, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): Cc1cc2c(c(O)c1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PQBXXRXDUPNHAK-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.46, ALogP 4.98, HBA 3, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(OCC(F)(F)F)cc21
InChIKey: HCCZOIXYYAJXSJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 434.45, ALogP 5.91, HBA 3, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])C(C)(C)CCC2(C)C
InChIKey: DVNBDYVYHSNHNJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.46, ALogP 5.18, HBA 4, HBD 1, PSA 97.51, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)O)cc1)c(OCC(F)F)c2[N+](=O)[O-]
InChIKey: TZTZIUIOWUARPA-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.46, ALogP 5.52, HBA 5, HBD 1, PSA 106.74, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C)c(Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIKey: WTZIWMGFWYHIQE-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 5206 nM (pChEMBL 5.28000020980835)
Descriptors: MW 505.68, ALogP 6.74, HBA 3, HBD 2, PSA 83.47, QED 0.39
Compound (SMILES): Cc1cc2c(cc1C(OCc1ccccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: UCAUDVYVWVKLSE-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.59, ALogP 7.49, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): Cc1cc2c(cc1C(OCc1ccc(SC(F)(F)F)cc1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: KSBADTDMSYIHGK-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 542.66, ALogP 8.96, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CCCCOC(c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
InChIKey: AVOHYTVITKNXRN-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.61, ALogP 7.04, HBA 3, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): Cc1cc2c(cc1C(NCc1cccc(F)c1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: AZSVJTKGFSDXKF-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.61, ALogP 7.06, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(/C(=N\Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21
InChIKey: OHCIQZINRHEJEM-JVCXMKTPSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 426.56, ALogP 6.6, HBA 3, HBD 2, PSA 61.69, QED 0.36
Compound (SMILES): CCOc1cc2c(cc1/C(=N/Nc1cc(F)ccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: FIQZCBMVKDIQIM-DNGXXSEMSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 506.59, ALogP 7.28, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): Cc1ccc(C)c(N/N=C(\c2ccc(C(=O)O)cc2)c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1
InChIKey: KVNVWZJCHFIGPA-PJJLUWSFSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 7.52, HBA 3, HBD 2, PSA 61.69, QED 0.3
Compound (SMILES): CCCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
InChIKey: DHQJRPBCXJYOKE-TVKQRKNISA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 479.66, ALogP 7.48, HBA 4, HBD 1, PSA 68.12, QED 0.21
Compound (SMILES): CCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YDBKFMXGRBZHFV-URGPHPNLSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 465.63, ALogP 6.95, HBA 4, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CCOc1cc2c(cc1/C(=N/OCc1cccc(F)c1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QBHLLFRRSXWSIN-CDSHQWRTSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 521.6, ALogP 7.38, HBA 4, HBD 1, PSA 68.12, QED 0.25
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCO2
InChIKey: NYAJIFUXDUYLRS-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: Displacement of [3H]methyl4-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-ethyloxy-2-naphthalenyl]benzoyl benzoate from HNF4alpha (unknown origin) by radioligand binding assay
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 354.4, ALogP 4.07, HBA 4, HBD 1, PSA 72.83, QED 0.82