lovingscience/chembl-v37-raw-activities huggingface dataset:
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 TAO 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 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 TAO 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 TAO 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 TAO 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 TAO 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 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 TAO 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 4.57, 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 TAO 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 TAO 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 TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.54, 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 TAO 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 TAO 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 TAO 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 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 TAO 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 3.66, 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 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 TAO 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 TAO 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 TAO 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 TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 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 TAO 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 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 TAO 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 TAO 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 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 TAO 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 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 TAO 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 TAO 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 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 TAO 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 TAO 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 TAO 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 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 TAO 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 TAO 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 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 TAO 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 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 TAO 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): NC(=O)c1ccc2[nH]c3ncnc(-c4ccccc4)c3c2c1
InChIKey: WSZDDGRASVGCMJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4 (unknown origin)
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): 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), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
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), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2645 nM (pChEMBL 5.579999923706055)
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), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2194 nM (pChEMBL 5.659999847412109)
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), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2234 nM (pChEMBL 5.650000095367432)
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), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 594 nM (pChEMBL 6.230000019073486)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.59, ALogP 7.49, HBA 2, HBD 1, PSA 46.53, QED 0.41
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.61, ALogP 7.04, HBA 3, HBD 1, PSA 55.76, QED 0.43
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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), Rattus norvegicus
UniProt: P22449
Assay: Antagonist activity against rat HNF4alpha1 expressed in African green monkey CV1 cells assessed as reduction in endogenous agoinst-induced luciferase expression incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 354.4, ALogP 4.07, HBA 4, HBD 1, PSA 72.83, QED 0.82
Compound (SMILES): Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])OCCC2(C)C
InChIKey: FPFAOKKOOPQSOB-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 369.37, ALogP 3.89, HBA 5, HBD 1, PSA 106.74, QED 0.5
Compound (SMILES): COc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1C)N(C)CCC2(C)C
InChIKey: LRGNSLYOTPKOBO-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2848 nM (pChEMBL 5.539999961853027)
Descriptors: MW 367.45, ALogP 4.05, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CCOc1cc2c(cc1C(=O)c1ccc(C(=O)C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: OCNUQLFGICTGRF-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22449
Assay: Agonist activity at rat HNF4alpha1 expressed in African green monkey CV1 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1142 nM (pChEMBL 5.940000057220459)
Descriptors: MW 408.49, ALogP 4.93, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: MXORTFNDXYFZRN-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.44, ALogP 1.95, HBA 7, HBD 0, PSA 67.15, QED 0.71
Compound (SMILES): CC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: MXPXICXYTFYLPQ-LAQFHYBYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.41, ALogP 3.32, HBA 5, HBD 1, PSA 77.04, QED 0.87
Compound (SMILES): COCCN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: BRXQBCVQQFZSJH-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.46, ALogP 3.42, HBA 6, HBD 1, PSA 69.2, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: POFXJLUVZXIDTP-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.44, ALogP 3.17, HBA 6, HBD 1, PSA 69.2, QED 0.84
Compound (SMILES): COc1cc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(C(C)C)n2)cnc1N
InChIKey: UJYFHUMYVUPECL-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 369.47, ALogP 2.16, HBA 7, HBD 1, PSA 78.43, QED 0.87
Compound (SMILES): CCc1cccc(NC(=O)NCC(=O)NC2CCCc3ccccc32)c1
InChIKey: WAUMRZJWFNZHIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.45, ALogP 3.56, HBA 2, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: WQKXOAJVNFOHNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 384.48, ALogP 4.28, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: UBIKJGRVXIINFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO 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 358.44, ALogP 3.76, HBA 2, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): O=C(CNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCc2ccccc21
InChIKey: MLHQXLYJVYMVNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.38, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): O=C(CNC(=O)c1cnc2ccccc2c1)NC1CCCc2ccccc21
InChIKey: NUZUCUGCAZQUDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.43, ALogP 3.16, HBA 3, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): O=C(CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCCc2ccccc21
InChIKey: AJDVUAJOPCGUBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.39, ALogP 5.04, HBA 2, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: LYJAJWGXMOKLOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.48, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccc(C2CCCCC2)cc1)NC1CCCc2ccccc21
InChIKey: SEJNBCOCDTVEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.53, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): O=C(CNC(=O)c1ccc(OCc2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: ZBDPIQKBBUTDEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO 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 414.51, ALogP 4.19, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3)cc2)cc1
InChIKey: RCNNLIPFFJYPCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 3.96, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CCCCC3)cc2)cc1
InChIKey: QPRGQOPSXNLAJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.49, ALogP 4.09, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccc(Cl)c(Cl)c3)cc2)cc1
InChIKey: VCGZZPTYNHMCKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.36, ALogP 5.27, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): O=C(CNC(=O)C(NC(=O)C(c1ccccc1)C1CCCC1)c1cccnc1)NC1CCCc2ccccc21
InChIKey: LYBZTBNWUUYLRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.67, ALogP 4.52, HBA 4, HBD 3, PSA 100.19, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccc(O)cc1)NC1CCCc2ccccc21
InChIKey: MJXKBVJFXOMGJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO 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 324.38, ALogP 2.32, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3Cc4ccccc4C3)cc2)cc1
InChIKey: BWRZUVCBYVNBMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.48, ALogP 4.19, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc(N2CCOCC2)cc1)NC1CCCc2ccccc21
InChIKey: RVEYOVHMKNNIPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.49, ALogP 2.45, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1cc2cc(C(=O)NCC(=O)NC3CCCc4ccccc43)[nH]c2cc1OC
InChIKey: QSAYKRXJXDKAIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.47, ALogP 3.11, HBA 4, HBD 3, PSA 92.45, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: VJWFSQSWMJORNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 4.23, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1
InChIKey: VXCXQHXZHNKMDG-VWLOTQADSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 412.53, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CCOCCCNC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1N
InChIKey: VNHLXADZACSARJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.47, ALogP 2, HBA 6, HBD 3, PSA 111.91, QED 0.43
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2c1
InChIKey: WYWHJSJAVWMJGU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 488.57, ALogP 3.92, HBA 6, HBD 3, PSA 109.42, QED 0.33
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1
InChIKey: AKJJFIZOOQTCID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.54, ALogP 4.9, HBA 5, HBD 2, PSA 80.32, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)NCC3COc4ccccc4O3)cc2)cc1
InChIKey: HRLHOEOXKGWVMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.5, ALogP 3.6, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)CC(=O)NC3CCCc4ccccc43)cc2)cc1
InChIKey: XDMLOFDTCUUPEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.56, ALogP 5.18, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)Nc3cccc4ccccc34)cc2)cc1
InChIKey: PHGHAEFKZKPSIL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO 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 408.5, ALogP 5.44, HBA 2, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: XFUJINZNXJRMMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.55, ALogP 3.99, HBA 3, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): O=C(CNCc1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21
InChIKey: RQSIMUZBXFSTPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of human TAO kinase domain (2 to 322 residues) expressed in baculovirus assessed as remaining ATP level incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent kinase assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.5, ALogP 4.64, HBA 2, HBD 2, PSA 41.13, QED 0.66